PARATEC RELEASE 5.1.11b1 Date: 2002/07/23 18:02:58 $ maintained by David Raczkowski dbraczkowski@lbl.gov (510) 495-2990 RUN Sun Jan 5 12:10:20 2003 ON 16 PROCESSORS Lattice information ------------------- atomic positions relative to lattice vectors: Pd # 1: 0.000000000000 0.000000000000 0.000000000000 0.20 Pd # 2: 0.125000000000 0.000000000000 0.000000000000 0.20 Pd # 3: 0.250000000000 0.000000000000 0.000000000000 0.20 Pd # 4: 0.375000000000 0.000000000000 0.000000000000 0.20 Pd # 5: 0.500000000000 0.000000000000 0.000000000000 0.20 Pd # 6: 0.062500000000 0.500000000000 0.500000000000 0.20 Pd # 7: 0.187500000000 0.500000000000 0.500000000000 0.20 Pd # 8: 0.312500000000 0.500000000000 0.500000000000 0.20 Pd # 9: 0.437500000000 0.500000000000 0.500000000000 0.20 Pd # 10: 0.562500000000 0.500000000000 0.500000000000 0.20 atomic positions in cartesian coordinates: Pd # 1: 0.000000000000 0.000000000000 0.000000000000 0.20 Pd # 2: 7.350411071152 0.000000000000 0.000000000000 0.20 Pd # 3: 14.700822142304 0.000000000000 0.000000000000 0.20 Pd # 4: 22.051233213456 0.000000000000 0.000000000000 0.20 Pd # 5: 29.401644284608 0.000000000000 0.000000000000 0.20 Pd # 6: 3.675205535576 0.000000000000 3.675205535576 0.20 Pd # 7: 11.025616606728 0.000000000000 3.675205535576 0.20 Pd # 8: 18.376027677880 0.000000000000 3.675205535576 0.20 Pd # 9: 25.726438749032 0.000000000000 3.675205535576 0.20 Pd # 10: 33.076849820184 0.000000000000 3.675205535576 0.20 Cell volume = 1588.5280 au. lattice vectors (a.u.) 58.803288569216 0.000000000000 0.000000000000 0.000000000000 3.675205535576 3.675205535576 0.000000000000 -3.675205535576 3.675205535576 reciprocal basis (a.u.) 0.106850917016 0.000000000000 0.000000000000 0.000000000000 0.854807336128 0.854807336128 0.000000000000 -0.854807336128 0.854807336128 The crystal system is tetragonal with operations: 1 2 3 4 17 18 19 20 25 26 27 28 41 42 43 44 The space group is non-symmorphic (Or a non-standard origin of coordinates is used) Operation number 1 2 3 4 17 18 19 20 25 26 27 28 41 42 43 44 Rotation matrices (r-lattice) and fractional translations (r-lattice) 1 1 0 0 0 1 0 0 0 1 0.00000 0.00000 0.00000 E 2 1 0 0 0 -1 0 0 0 -1 0.00000 0.00000 0.00000 C2 3 -1 0 0 0 0 -1 0 -1 0 -0.43750 -0.50000 -0.50000 C2 4 -1 0 0 0 0 1 0 1 0 -0.43750 -0.50000 -0.50000 C2 5 -1 0 0 0 -1 0 0 0 1 -0.43750 -0.50000 -0.50000 C2 6 -1 0 0 0 1 0 0 0 -1 -0.43750 -0.50000 -0.50000 C2 7 1 0 0 0 0 1 0 -1 0 0.00000 0.00000 0.00000 C4 8 1 0 0 0 0 -1 0 1 0 0.00000 0.00000 0.00000 C4 9 -1 0 0 0 -1 0 0 0 -1 -0.43750 -0.50000 -0.50000 IE 10 -1 0 0 0 1 0 0 0 1 -0.43750 -0.50000 -0.50000 IC2 11 1 0 0 0 0 1 0 1 0 0.00000 0.00000 0.00000 IC2 12 1 0 0 0 0 -1 0 -1 0 0.00000 0.00000 0.00000 IC2 13 1 0 0 0 1 0 0 0 -1 0.00000 0.00000 0.00000 IC2 14 1 0 0 0 -1 0 0 0 1 0.00000 0.00000 0.00000 IC2 15 -1 0 0 0 0 -1 0 1 0 -0.43750 -0.50000 -0.50000 IC4 16 -1 0 0 0 0 1 0 -1 0 -0.43750 -0.50000 -0.50000 IC4 skipping symmetry check! Restoring inversion symmetry... New coordinates: Pd # 1: 0.218750000000 0.250000000000 0.250000000000 Pd # 2: 0.343750000000 0.250000000000 0.250000000000 Pd # 3: 0.468750000000 0.250000000000 0.250000000000 Pd # 4: 0.593750000000 0.250000000000 0.250000000000 Pd # 5: 0.718750000000 0.250000000000 0.250000000000 Pd # 6: 0.281250000000 0.750000000000 0.750000000000 Pd # 7: 0.406250000000 0.750000000000 0.750000000000 Pd # 8: 0.531250000000 0.750000000000 0.750000000000 Pd # 9: 0.656250000000 0.750000000000 0.750000000000 Pd # 10: 0.781250000000 0.750000000000 0.750000000000 The crystal system is tetragonal with operations: 1 2 3 4 17 18 19 20 25 26 27 28 41 42 43 44 The space group is non-symmorphic (Or a non-standard origin of coordinates is used) Operation number 1 2 3 4 17 18 19 20 25 26 27 28 41 42 43 44 Rotation matrices (r-lattice) and fractional translations (r-lattice) 1 1 0 0 0 1 0 0 0 1 0.00000 0.00000 0.00000 E 2 1 0 0 0 -1 0 0 0 -1 0.00000 -0.50000 -0.50000 C2 3 -1 0 0 0 0 -1 0 -1 0 0.00000 0.00000 0.00000 C2 4 -1 0 0 0 0 1 0 1 0 0.00000 0.50000 0.50000 C2 5 -1 0 0 0 -1 0 0 0 1 0.00000 0.00000 0.50000 C2 6 -1 0 0 0 1 0 0 0 -1 0.00000 0.50000 0.00000 C2 7 1 0 0 0 0 1 0 -1 0 0.00000 -0.50000 0.00000 C4 8 1 0 0 0 0 -1 0 1 0 0.00000 0.00000 -0.50000 C4 9 -1 0 0 0 -1 0 0 0 -1 0.00000 0.00000 0.00000 IE 10 -1 0 0 0 1 0 0 0 1 0.00000 0.50000 0.50000 IC2 11 1 0 0 0 0 1 0 1 0 0.00000 0.00000 0.00000 IC2 12 1 0 0 0 0 -1 0 -1 0 0.00000 -0.50000 -0.50000 IC2 13 1 0 0 0 1 0 0 0 -1 0.00000 0.00000 -0.50000 IC2 14 1 0 0 0 -1 0 0 0 1 0.00000 -0.50000 0.00000 IC2 15 -1 0 0 0 0 -1 0 1 0 0.00000 0.50000 0.00000 IC4 16 -1 0 0 0 0 1 0 -1 0 0.00000 0.00000 0.50000 IC4 skipping symmetry check! EXCHANGE-CORRELATION: CEPERLEY-ALDER ENERGY CUTOFF EMAX = 60.000000 BROYDEN MIXING CUTOFF = 5.000000 ENERGY SUBMATRIX CUTOFF EMAX = 10.000000 POTENTIAL CONVERGENCE CRITERION = 0.100000E-03 SAFETY FOR DIAGONALIZATION = 1.000000 DIAGONALIZATION ACCURACY = 0.100000E-11 DIAGONALIZATION METHOD = Grassmann_me POTENITAL MIXING METHOD = pulay_kerker COLD SMEARING II SMEARING PARAMETER [eV] = 0.100000 OPTIMIZING STARTING GUESS IN NMR CALCULATION OPTIMIZING CGSOLVEGUESS IN NMR CALCULATION ================ JOB: SELF-CONSISTENT FIELD ===================== SIZE OF POTENTIAL GSPACE = 6227 WITH FFT GRID 308 28 28 POTENTIALS : ------------ USING an FHI pseudopotential 0.25 0.25 9.50 atomic occupations vql0= 162.386297459122233 Nonlocal potential: ------------------ Number of projectors: 80 NORMALIZED EWALD ENERGY = 30765.81886595 EWALD ANALYSIS ************** 1/3 ENERGY : ENERGY (RY) *V (RY*A.U.) 2636.7574841220 30765.818865952 FORCES(CARTESIAN) : N COORD FORCE (RY/A.U.) A1 A2 A3 -X- -Y- -Z- 1 0.219 0.250 0.250 ********** 0.000000 0.000000 2 0.344 0.250 0.250 -87.220062 0.000000 0.000000 3 0.469 0.250 0.250 -17.444072 0.000000 0.000000 4 0.594 0.250 0.250 52.332220 0.000000 0.000000 5 0.719 0.250 0.250 122.134601 0.000000 0.000000 6 0.281 0.750 0.750 ********** 0.000000 0.000000 7 0.406 0.750 0.750 -52.332220 0.000000 0.000000 8 0.531 0.750 0.750 17.444072 0.000000 0.000000 9 0.656 0.750 0.750 87.220062 0.000000 0.000000 10 0.781 0.750 0.750 155.189973 0.000000 0.000000 STRESS(CARTESIAN) : SIGMA * V (RY) -XX- -YY- -ZZ- -XY- -YZ- -ZX- ****************************** 0.000000 0.000000 0.000000 K POINT GENERATION: ------------------ 10 K POINTS GENERATED BY PROGRAM FROM PARAMETERS : N = 2 8 8 S = 0.50 0.50 0.50 NB = 66 I W RK RKCAR EKIN 1 0.0625000 0.2500 0.0625 0.0625 0.027 0.000 0.107 0.012 2 0.1250000 0.2500 0.0625 0.1875 0.027 -0.107 0.214 0.058 3 0.1250000 0.2500 0.0625 0.3125 0.027 -0.214 0.321 0.149 4 0.1250000 0.2500 0.0625 0.4375 0.027 -0.321 0.427 0.286 5 0.0625000 0.2500 0.1875 0.1875 0.027 0.000 0.321 0.103 6 0.1250000 0.2500 0.1875 0.3125 0.027 -0.107 0.427 0.195 7 0.1250000 0.2500 0.1875 0.4375 0.027 -0.214 0.534 0.332 8 0.0625000 0.2500 0.3125 0.3125 0.027 0.000 0.534 0.286 9 0.1250000 0.2500 0.3125 0.4375 0.027 -0.107 0.641 0.423 10 0.0625000 0.2500 0.4375 0.4375 0.027 0.000 0.748 0.560 HAMILTON MATRIX DIMENSIONS: --------------------------- K-POINT DIMENSION 1 0.2500 0.0625 0.0625 12489 2 0.2500 0.0625 0.1875 12515 3 0.2500 0.0625 0.3125 12497 4 0.2500 0.0625 0.4375 12495 5 0.2500 0.1875 0.1875 12478 6 0.2500 0.1875 0.3125 12475 7 0.2500 0.1875 0.4375 12472 8 0.2500 0.3125 0.3125 12457 9 0.2500 0.3125 0.4375 12408 10 0.2500 0.4375 0.4375 12336 SCREENING : ----------- MAX AND MIN OF CHARGE DENSITY 889.8629 0.1065 MAX AND MIN COMPLEX COMPONENT 0.0 0.0 -------------------- BEGIN OF SELF-CONSISTENT LOOP -------------------- 3.61702823638916016 SCFLOOP TIME BEFORE ITERATION 1 MAX AND MIN OF POTENTIAL 4.0411 -1.1559 MAX AND MIN COMPLEX COMPONENT 0.0 0.0 MEMORY USAGE: --------------------------- STRUCTURE Mb/proc = est. executable size = 12.000000 FFT structure = 1.381714 pot decl read_pseudo = 0.760132 pot_gspace = 2.311798 vout = 0.095016 k_gspace = 0.776978 wavefunction- all k = 8.439484 mixing in scfloop = 3.990692 k-space NON-local = 1.037598 + start guess memory glist-to map vloc = 0.765625 dense ham = 0.765625 vnlsub map Vnon-loc = 0.546875 or + diagonalization memory wf copy in CG = 4.219742 occupied space in CG = 0.153839 Estimated total memory usage: 35.167 MBytes / proc START GUESS SIZE 874 PROCESSOR GRID 4 x 4 BLOCKSIZE 32 after 8 iter., residual error = 1.31956 START GUESS SIZE 865 PROCESSOR GRID 4 x 4 BLOCKSIZE 32 after 8 iter., residual error = 3.22962 START GUESS SIZE 859 PROCESSOR GRID 4 x 4 BLOCKSIZE 32 after 8 iter., residual error = 2.58963 START GUESS SIZE 845 PROCESSOR GRID 4 x 4 BLOCKSIZE 32 after 8 iter., residual error = 4.87260 START GUESS SIZE 867 PROCESSOR GRID 4 x 4 BLOCKSIZE 32 after 8 iter., residual error = 1.89404 START GUESS SIZE 853 PROCESSOR GRID 4 x 4 BLOCKSIZE 32 after 8 iter., residual error = 2.66329 START GUESS SIZE 835 PROCESSOR GRID 4 x 4 BLOCKSIZE 32 after 8 iter., residual error = 4.01389 START GUESS SIZE 835 PROCESSOR GRID 4 x 4 BLOCKSIZE 32 after 8 iter., residual error = 2.48763 START GUESS SIZE 834 PROCESSOR GRID 4 x 4 BLOCKSIZE 32 after 8 iter., residual error = 3.71894 START GUESS SIZE 829 PROCESSOR GRID 4 x 4 BLOCKSIZE 32 after 8 iter., residual error = 4.85566 The Fermi level (includes vxc(0)) is -0.45269629 Ry vxc0(1)= -0.64743745 Ry k-point: 1 -1.207 -1.157 -1.103 -1.047 -1.017 -1.005 -0.978 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.973 -0.967 -0.946 -0.916 -0.887 -0.858 -0.843 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.843 -0.833 -0.811 -0.794 -0.791 -0.790 -0.770 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.767 -0.759 -0.741 -0.733 -0.716 -0.699 -0.698 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.692 -0.682 -0.681 -0.676 -0.672 -0.664 -0.650 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.645 -0.644 -0.638 -0.618 -0.612 -0.609 -0.604 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.590 -0.576 -0.566 -0.563 -0.553 -0.550 -0.546 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.538 -0.529 -0.484 -0.462 -0.448 -0.447 -0.443 (1.000) (1.000) (1.000) (1.076) (0.089) (0.065) (0.007) -0.425 -0.316 -0.302 0.039 0.063 0.142 0.182 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.211 0.312 0.343 0.381 0.462 0.591 0.811 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) k-point: 2 -1.154 -1.107 -1.058 -1.008 -0.979 -0.972 -0.942 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.936 -0.931 -0.911 -0.883 -0.857 -0.840 -0.823 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.823 -0.817 -0.814 -0.790 -0.788 -0.773 -0.769 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.766 -0.760 -0.756 -0.740 -0.729 -0.725 -0.711 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.706 -0.694 -0.684 -0.681 -0.667 -0.657 -0.655 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.645 -0.636 -0.635 -0.625 -0.611 -0.599 -0.589 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.575 -0.570 -0.561 -0.559 -0.555 -0.533 -0.517 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.500 -0.465 -0.452 -0.444 -0.434 -0.407 -0.383 (1.000) (1.067) (0.343) (0.013) (0.000) (0.000) (0.000) -0.288 -0.260 -0.200 -0.113 0.070 0.105 0.133 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.192 0.275 0.304 0.405 0.473 0.531 0.542 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) k-point: 3 -1.064 -1.036 -1.009 -0.984 -0.959 -0.944 -0.913 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.907 -0.890 -0.869 -0.849 -0.836 -0.814 -0.808 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.804 -0.802 -0.795 -0.794 -0.787 -0.783 -0.777 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.774 -0.769 -0.764 -0.749 -0.748 -0.733 -0.728 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.716 -0.709 -0.705 -0.702 -0.684 -0.670 -0.647 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.641 -0.632 -0.625 -0.614 -0.613 -0.592 -0.589 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.576 -0.565 -0.556 -0.552 -0.533 -0.518 -0.510 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.503 -0.465 -0.446 -0.424 -0.407 -0.344 -0.289 (1.000) (1.068) (0.036) (0.000) (0.000) (0.000) (0.000) -0.155 -0.149 -0.039 -0.003 0.113 0.168 0.182 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.225 0.260 0.307 0.358 0.423 0.538 0.618 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) k-point: 4 -1.007 -1.006 -0.977 -0.971 -0.945 -0.931 -0.900 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.887 -0.867 -0.844 -0.842 -0.831 -0.824 -0.817 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.810 -0.804 -0.802 -0.795 -0.788 -0.783 -0.769 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.765 -0.761 -0.754 -0.746 -0.736 -0.727 -0.722 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.701 -0.697 -0.690 -0.685 -0.671 -0.667 -0.653 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.635 -0.629 -0.622 -0.600 -0.595 -0.558 -0.552 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.547 -0.537 -0.505 -0.502 -0.494 -0.480 -0.455 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (0.680) -0.446 -0.424 -0.403 -0.373 -0.361 -0.334 -0.304 (0.032) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) -0.281 -0.260 -0.203 -0.129 0.078 0.113 0.154 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.214 0.269 0.297 0.387 0.444 0.479 0.534 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) k-point: 5 -1.106 -1.060 -1.015 -0.971 -0.955 -0.936 -0.918 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.908 -0.897 -0.895 -0.879 -0.866 -0.863 -0.843 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.833 -0.832 -0.832 -0.815 -0.793 -0.781 -0.776 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.772 -0.769 -0.769 -0.758 -0.745 -0.736 -0.723 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.722 -0.710 -0.693 -0.693 -0.691 -0.684 -0.662 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.659 -0.657 -0.633 -0.632 -0.623 -0.620 -0.612 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.603 -0.582 -0.569 -0.567 -0.567 -0.552 -0.540 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.507 -0.503 -0.487 -0.455 -0.452 -0.443 -0.407 (1.000) (1.000) (1.000) (0.586) (0.338) (0.009) (0.000) -0.345 -0.286 -0.201 -0.042 0.002 0.137 0.169 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.184 0.237 0.299 0.356 0.390 0.479 0.519 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) k-point: 6 -1.028 -0.996 -0.968 -0.943 -0.930 -0.921 -0.899 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.891 -0.891 -0.877 -0.861 -0.860 -0.856 -0.836 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.833 -0.830 -0.821 -0.815 -0.809 -0.798 -0.785 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.781 -0.758 -0.755 -0.750 -0.748 -0.735 -0.735 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.707 -0.701 -0.695 -0.693 -0.676 -0.662 -0.647 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.641 -0.636 -0.624 -0.610 -0.601 -0.586 -0.583 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.582 -0.575 -0.560 -0.541 -0.529 -0.526 -0.504 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.500 -0.476 -0.461 -0.452 -0.420 -0.356 -0.334 (1.000) (1.001) (1.054) (0.337) (0.000) (0.000) (0.000) -0.255 -0.190 -0.036 0.001 0.027 0.037 0.147 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.177 0.226 0.285 0.395 0.434 0.480 0.631 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) k-point: 7 -0.976 -0.972 -0.957 -0.948 -0.933 -0.927 -0.903 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.901 -0.885 -0.878 -0.857 -0.856 -0.849 -0.845 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.820 -0.818 -0.812 -0.800 -0.792 -0.787 -0.773 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.769 -0.748 -0.747 -0.747 -0.742 -0.734 -0.727 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.708 -0.699 -0.695 -0.687 -0.653 -0.648 -0.614 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.600 -0.582 -0.581 -0.567 -0.566 -0.558 -0.540 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.526 -0.501 -0.493 -0.491 -0.478 -0.468 -0.454 (1.000) (1.000) (1.000) (1.000) (1.000) (1.031) (0.482) -0.398 -0.390 -0.385 -0.344 -0.310 -0.291 -0.282 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) -0.248 -0.144 -0.084 0.005 0.025 0.049 0.153 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.258 0.306 0.331 0.430 0.476 0.498 0.578 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) k-point: 8 -0.999 -0.958 -0.956 -0.931 -0.931 -0.920 -0.912 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.907 -0.902 -0.886 -0.886 -0.873 -0.870 -0.849 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.843 -0.842 -0.829 -0.818 -0.805 -0.792 -0.790 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.779 -0.746 -0.729 -0.728 -0.728 -0.697 -0.696 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.692 -0.676 -0.664 -0.656 -0.651 -0.639 -0.636 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.624 -0.620 -0.606 -0.604 -0.583 -0.564 -0.558 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.556 -0.535 -0.525 -0.514 -0.510 -0.492 -0.490 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.483 -0.454 -0.410 -0.402 -0.383 -0.308 -0.264 (1.000) (0.478) (0.000) (0.000) (0.000) (0.000) (0.000) -0.178 -0.110 -0.045 -0.009 0.078 0.159 0.203 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.310 0.330 0.359 0.403 0.424 0.492 0.632 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) k-point: 9 -0.988 -0.976 -0.958 -0.956 -0.940 -0.932 -0.929 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.928 -0.903 -0.903 -0.899 -0.896 -0.862 -0.861 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.857 -0.854 -0.807 -0.802 -0.779 -0.769 -0.757 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.747 -0.738 -0.724 -0.698 -0.694 -0.689 -0.688 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.675 -0.668 -0.648 -0.645 -0.615 -0.609 -0.573 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.573 -0.567 -0.562 -0.542 -0.537 -0.521 -0.504 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.498 -0.498 -0.484 -0.481 -0.470 -0.464 -0.415 (1.000) (1.000) (1.000) (1.000) (1.018) (1.079) (0.000) -0.413 -0.393 -0.351 -0.283 -0.256 -0.232 -0.184 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) -0.173 -0.127 -0.058 0.021 0.105 0.116 0.242 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.317 0.333 0.376 0.453 0.499 0.512 0.630 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) k-point: 10 -1.011 -1.010 -0.978 -0.976 -0.967 -0.964 -0.941 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.938 -0.935 -0.931 -0.899 -0.896 -0.890 -0.889 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.853 -0.849 -0.807 -0.801 -0.766 -0.763 -0.754 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.748 -0.702 -0.694 -0.653 -0.652 -0.641 -0.637 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.605 -0.602 -0.599 -0.571 -0.564 -0.553 -0.539 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.537 -0.517 -0.515 -0.504 -0.502 -0.493 -0.474 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.003) -0.457 -0.441 -0.440 -0.437 -0.436 -0.385 -0.359 (0.862) (0.003) (0.001) (0.000) (0.000) (0.000) (0.000) -0.317 -0.306 -0.180 -0.143 -0.039 -0.004 0.083 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.118 0.187 0.192 0.226 0.254 0.301 0.308 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.342 0.359 0.362 0.486 0.547 0.580 0.591 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) MAX AND MIN OF CHARGE DENSITY 869.0977 0.0755 MAX AND MIN COMPLEX COMPONENT 0.30E-12 -0.34E-12 NUMBER OF UNCONVERGED POTENTIAL COMPONENTS: 1600 LARGEST POTENTIAL DIFFERENCE: 5.15339 WITH KINETIC ENERGY: 0.011417 ITERATION NUMBER 1 : --------------------- BAND ENERGY = -8.6586231452 0.00000000 HXC CORRECTION = 6879.3751916283 0.00000000 ------------------------------------------------------- KINETIC ENERGY = 455.6805027452 0.00000000 IONIC ENERGY = -6811.0163091305 0.00000000 NONLOCAL ENERGY = -532.6980083882 0.00000000 HARTREE ENERGY = 3700.2841699269 0.00000000 EXCHANGE CORRELATION = -94.1346992441 0.00000000 ------------------------------------------------------- ALPHA TERM = 102.2243847506 0.00000000 EWALD TERM = 2636.7574841220 0.00000000 SMEARING CORRECTION = -0.0003784193 0.00000000 MAGNETIC CORRECTION = 0.0000000000 0.00000000 ------------------------------------------------------- NON-VARIATIONAL ETOT = -542.9026644277 0.00000000 TOTAL ENERGY = -542.9028536374 0.00000000 time for potential mixing 82.2152878046035767 90 SCFLOOP # H*Psi AFTER ITERATION 1 85.8300116062164307 SCFLOOP TIME BEFORE ITERATION 2 MAX AND MIN OF POTENTIAL 3.8829 -1.1163 MAX AND MIN COMPLEX COMPONENT 0.32E-15 -0.35E-15 after 3 iter., residual error = 0.349347E-01 after 3 iter., residual error = 0.132800 after 3 iter., residual error = 0.105507 after 3 iter., residual error = 0.116253 after 3 iter., residual error = 0.356079E-01 after 3 iter., residual error = 0.807719E-01 after 3 iter., residual error = 0.150026 after 3 iter., residual error = 0.723434E-01 after 3 iter., residual error = 0.136108 after 3 iter., residual error = 0.204614 The Fermi level (includes vxc(0)) is -0.53274871 Ry vxc0(1)= -0.65961177 Ry k-point: 1 -1.186 -1.148 -1.104 -1.054 -1.007 -1.002 -0.983 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.979 -0.964 -0.944 -0.924 -0.901 -0.901 -0.901 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.875 -0.848 -0.822 -0.804 -0.796 -0.782 -0.773 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.766 -0.765 -0.760 -0.754 -0.748 -0.742 -0.739 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.714 -0.712 -0.694 -0.690 -0.679 -0.674 -0.671 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.662 -0.658 -0.649 -0.646 -0.640 -0.638 -0.635 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.628 -0.610 -0.609 -0.600 -0.597 -0.583 -0.575 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.574 -0.566 -0.549 -0.535 -0.532 -0.525 -0.520 (1.000) (1.000) (1.021) (0.608) (0.319) (0.023) (0.001) -0.480 -0.386 -0.361 -0.047 -0.036 0.047 0.082 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.165 0.274 0.335 0.349 0.436 0.550 0.830 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) k-point: 2 -1.134 -1.099 -1.060 -1.017 -0.977 -0.970 -0.952 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.951 -0.932 -0.913 -0.893 -0.881 -0.880 -0.868 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.848 -0.832 -0.825 -0.804 -0.804 -0.788 -0.784 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.767 -0.766 -0.763 -0.756 -0.753 -0.749 -0.741 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.740 -0.733 -0.729 -0.716 -0.709 -0.688 -0.685 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.680 -0.670 -0.664 -0.659 -0.657 -0.645 -0.642 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.640 -0.633 -0.619 -0.612 -0.609 -0.589 -0.582 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.566 -0.563 -0.554 -0.531 -0.525 -0.501 -0.481 (1.000) (1.000) (1.003) (0.258) (0.029) (0.000) (0.000) -0.383 -0.362 -0.249 -0.182 -0.015 0.084 0.123 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.146 0.242 0.284 0.354 0.424 0.525 0.534 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) k-point: 3 -1.048 -1.028 -1.008 -0.988 -0.967 -0.947 -0.928 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.925 -0.889 -0.875 -0.866 -0.859 -0.844 -0.842 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.819 -0.813 -0.795 -0.792 -0.788 -0.781 -0.781 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.778 -0.776 -0.771 -0.766 -0.762 -0.760 -0.759 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.754 -0.749 -0.733 -0.731 -0.723 -0.715 -0.701 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.697 -0.678 -0.670 -0.656 -0.655 -0.641 -0.621 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.620 -0.612 -0.602 -0.592 -0.585 -0.584 -0.574 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.570 -0.548 -0.531 -0.513 -0.501 -0.469 -0.372 (1.000) (1.032) (0.291) (0.000) (0.000) (0.000) (0.000) -0.195 -0.171 -0.112 -0.067 0.017 0.118 0.134 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.198 0.230 0.262 0.315 0.367 0.468 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) ( k-point: 4 -0.999 -0.999 -0.977 -0.975 -0.956 -0.949 -0.929 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.912 -0.869 -0.865 -0.858 -0.839 -0.831 -0.820 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.816 -0.812 -0.803 -0.803 -0.795 -0.792 -0.786 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.784 -0.776 -0.773 -0.770 -0.762 -0.750 -0.741 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.739 -0.737 -0.728 -0.721 -0.713 -0.711 -0.690 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.688 -0.680 -0.671 -0.644 -0.617 -0.608 -0.596 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.587 -0.581 -0.567 -0.560 -0.553 -0.546 -0.533 (1.000) (1.000) (1.000) (1.000) (1.004) (1.065) (0.452) -0.529 -0.500 -0.480 -0.474 -0.439 -0.404 -0.382 (0.140) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) -0.359 -0.328 -0.292 -0.270 -0.010 0.049 0.084 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.134 0.220 0.235 0.361 (0.000) (0.000) (0.000) (0.000) ( k-point: 5 -1.086 -1.052 -1.016 -0.975 -0.942 -0.935 -0.919 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.910 -0.903 -0.888 -0.875 -0.863 -0.858 -0.856 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.850 -0.848 -0.847 -0.827 -0.822 -0.822 -0.812 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.797 -0.786 -0.779 -0.766 -0.751 -0.736 -0.733 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.721 -0.718 -0.710 -0.709 -0.709 -0.708 -0.702 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.701 -0.689 -0.676 -0.676 -0.664 -0.659 -0.649 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.649 -0.642 -0.627 -0.611 -0.605 -0.604 -0.599 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.577 -0.569 -0.545 -0.535 -0.525 -0.506 -0.454 (1.000) (1.000) (1.071) (0.652) (0.023) (0.000) (0.000) -0.390 -0.316 -0.216 -0.098 -0.051 0.121 0.151 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.183 0.217 0.273 0.346 0.372 0.442 0.491 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) k-point: 6 -1.014 -0.989 -0.966 -0.945 -0.926 -0.916 -0.907 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.891 -0.889 -0.883 -0.872 -0.864 -0.861 -0.850 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.842 -0.837 -0.833 -0.825 -0.818 -0.813 -0.807 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.800 -0.800 -0.795 -0.780 -0.769 -0.747 -0.745 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.734 -0.730 -0.712 -0.709 -0.691 -0.691 -0.684 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.682 -0.675 -0.663 -0.659 -0.644 -0.638 -0.634 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.620 -0.614 -0.607 -0.604 -0.591 -0.584 -0.578 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.567 -0.543 -0.540 -0.532 -0.491 -0.431 -0.378 (1.000) (1.083) (1.033) (0.342) (0.000) (0.000) (0.000) -0.282 -0.220 -0.065 -0.050 -0.007 0.001 0.117 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.149 0.207 0.256 0.342 0.357 0.424 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) ( k-point: 7 -0.964 -0.963 -0.953 -0.947 -0.938 -0.929 -0.916 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.913 -0.892 -0.888 -0.879 -0.875 -0.857 -0.854 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.839 -0.835 -0.828 -0.825 -0.810 -0.795 -0.788 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.787 -0.783 -0.778 -0.764 -0.760 -0.751 -0.749 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.743 -0.742 -0.716 -0.716 -0.695 -0.691 -0.683 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.674 -0.660 -0.658 -0.626 -0.596 -0.589 -0.587 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.571 -0.566 -0.565 -0.557 -0.542 -0.537 -0.500 (1.000) (1.000) (1.000) (1.000) (1.079) (0.843) (0.000) -0.492 -0.457 -0.450 -0.428 -0.338 -0.321 -0.298 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) -0.286 -0.260 -0.159 -0.048 -0.020 -0.009 0.077 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.187 0.213 (0.000) (0.000) ( k-point: 8 -0.987 -0.957 -0.942 -0.925 -0.924 -0.922 -0.909 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.902 -0.899 -0.894 -0.894 -0.881 -0.880 -0.873 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.868 -0.859 -0.857 -0.836 -0.832 -0.813 -0.807 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.791 -0.791 -0.772 -0.771 -0.771 -0.745 -0.715 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.691 -0.688 -0.666 -0.664 -0.654 -0.642 -0.642 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.636 -0.636 -0.630 -0.629 -0.627 -0.625 -0.623 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.618 -0.607 -0.593 -0.592 -0.590 -0.579 -0.567 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.537 -0.534 -0.504 -0.472 -0.417 -0.346 -0.290 (0.861) (0.475) (0.000) (0.000) (0.000) (0.000) (0.000) -0.214 -0.134 -0.059 -0.036 0.054 0.141 0.194 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.288 0.306 0.359 0.382 (0.000) (0.000) (0.000) (0.000) ( k-point: 9 -0.980 -0.968 -0.957 -0.951 -0.937 -0.934 -0.931 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.929 -0.911 -0.910 -0.910 -0.905 -0.889 -0.889 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.887 -0.884 -0.838 -0.835 -0.820 -0.819 -0.795 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.791 -0.761 -0.756 -0.725 -0.722 -0.714 -0.691 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.686 -0.683 -0.660 -0.660 -0.639 -0.639 -0.622 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.618 -0.607 -0.607 -0.593 -0.577 -0.575 -0.575 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.570 -0.557 -0.555 -0.549 -0.544 -0.529 -0.523 (1.000) (1.000) (1.001) (1.027) (1.080) (0.133) (0.010) -0.500 -0.463 -0.414 -0.344 -0.273 -0.256 -0.219 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) -0.205 -0.162 -0.093 -0.018 0.050 0.078 0.136 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.265 (0.000) ( k-point: 10 -1.002 -0.998 -0.974 -0.974 -0.964 -0.960 -0.949 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.947 -0.940 -0.935 -0.926 -0.925 -0.912 -0.911 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.881 -0.878 -0.848 -0.847 -0.839 -0.835 -0.793 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.785 -0.739 -0.729 -0.679 -0.673 -0.659 -0.659 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.626 -0.624 -0.622 -0.615 -0.597 -0.590 -0.573 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.569 -0.559 -0.549 -0.549 -0.548 -0.546 -0.543 (1.000) (1.000) (1.025) (1.028) (1.035) (1.065) (1.082) -0.537 -0.536 -0.531 -0.525 -0.521 -0.487 -0.479 (0.846) (0.769) (0.256) (0.025) (0.003) (0.000) (0.000) -0.422 -0.342 -0.223 -0.174 -0.078 -0.027 0.053 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.102 0.167 0.189 0.222 0.243 0.272 0.284 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) MAX AND MIN OF CHARGE DENSITY 845.0033 0.0055 MAX AND MIN COMPLEX COMPONENT 0.32E-12 -0.36E-12 NUMBER OF UNCONVERGED POTENTIAL COMPONENTS: 1102 LARGEST POTENTIAL DIFFERENCE: 2.18344 WITH KINETIC ENERGY: 0.011417 ITERATION NUMBER 2 : --------------------- BAND ENERGY = -10.1611286346 -1.50250549 HXC CORRECTION = 6642.3439109628 ************ ------------------------------------------------------- KINETIC ENERGY = 462.5829468576 6.90244411 IONIC ENERGY = -6572.0989524331 238.91735670 NONLOCAL ENERGY = -542.9890340219 -10.29102563 HARTREE ENERGY = 3440.6173195342 ************ EXCHANGE CORRELATION = -94.6776013002 -0.54290206 ------------------------------------------------------- ALPHA TERM = 102.2243847506 0.00000000 EWALD TERM = 2636.7574841220 0.00000000 SMEARING CORRECTION = -0.0016042156 -0.00122580 MAGNETIC CORRECTION = 0.0000000000 0.00000000 ------------------------------------------------------- NON-VARIATIONAL ETOT = -567.5842545986 -24.68159017 TOTAL ENERGY = -567.5850567065 -24.68220307 time for potential mixing 115.879661798477173 130 SCFLOOP # H*Psi AFTER ITERATION 2 119.494374752044678 SCFLOOP TIME BEFORE ITERATION 3 MAX AND MIN OF POTENTIAL 3.8306 -1.0901 MAX AND MIN COMPLEX COMPONENT 0.43E-15 -0.43E-15 after 3 iter., residual error = 0.261558E-02 after 3 iter., residual error = 0.103708E-01 after 3 iter., residual error = 0.110617E-01 after 3 iter., residual error = 0.117765E-01 after 3 iter., residual error = 0.301125E-02 after 3 iter., residual error = 0.643816E-02 after 3 iter., residual error = 0.119489E-01 after 3 iter., residual error = 0.450034E-02 after 3 iter., residual error = 0.115192E-01 after 3 iter., residual error = 0.153147E-01 The Fermi level (includes vxc(0)) is -0.54263323 Ry vxc0(1)= -0.64097493 Ry k-point: 1 -1.142 -1.116 -1.075 -1.026 -0.981 -0.973 -0.963 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.955 -0.941 -0.935 -0.916 -0.911 -0.910 -0.895 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.870 -0.845 -0.820 -0.802 -0.789 -0.773 -0.773 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.764 -0.760 -0.760 -0.744 -0.740 -0.738 -0.732 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.713 -0.711 -0.691 -0.680 -0.679 -0.672 -0.672 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.668 -0.654 -0.647 -0.646 -0.643 -0.639 -0.633 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.625 -0.619 -0.606 -0.602 -0.596 -0.592 -0.583 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.574 -0.570 -0.564 -0.550 -0.540 -0.535 -0.525 (1.000) (1.000) (1.002) (1.045) (0.206) (0.023) (0.000) -0.513 -0.441 -0.378 -0.253 -0.179 0.048 0.075 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.172 0.280 0.341 0.383 0.448 0.552 0.875 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) k-point: 2 -1.090 -1.067 -1.032 -0.991 -0.953 -0.943 -0.934 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.929 -0.908 -0.902 -0.892 -0.891 -0.882 -0.859 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.838 -0.821 -0.810 -0.806 -0.801 -0.773 -0.767 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.763 -0.761 -0.759 -0.752 -0.750 -0.744 -0.744 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.741 -0.734 -0.728 -0.711 -0.704 -0.691 -0.691 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.684 -0.673 -0.669 -0.663 -0.662 -0.646 -0.644 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.637 -0.633 -0.619 -0.616 -0.615 -0.603 -0.595 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.593 -0.575 -0.563 -0.541 -0.540 -0.525 -0.505 (1.000) (1.000) (1.003) (0.262) (0.167) (0.000) (0.000) -0.441 -0.378 -0.250 -0.197 -0.099 0.096 0.135 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.154 0.238 0.305 0.343 0.410 0.543 0.550 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) k-point: 3 -1.005 -0.996 -0.983 -0.967 -0.950 -0.932 -0.915 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.901 -0.883 -0.882 -0.858 -0.853 -0.836 -0.820 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.813 -0.802 -0.790 -0.776 -0.771 -0.768 -0.766 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.762 -0.760 -0.760 -0.759 -0.755 -0.753 -0.753 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.750 -0.745 -0.740 -0.737 -0.725 -0.723 -0.705 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.697 -0.683 -0.680 -0.670 -0.665 -0.650 -0.636 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.625 -0.610 -0.606 -0.601 -0.597 -0.584 -0.568 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.568 -0.556 -0.550 -0.546 -0.527 -0.507 -0.430 (1.000) (1.064) (1.038) (0.742) (0.000) (0.000) (0.000) -0.242 -0.205 -0.170 -0.078 -0.041 0.024 0.120 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.196 0.229 0.270 0.300 0.345 0.398 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) ( k-point: 4 -0.969 -0.969 -0.959 -0.959 -0.937 -0.935 -0.916 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.899 -0.869 -0.861 -0.834 -0.829 -0.816 -0.812 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.808 -0.797 -0.793 -0.792 -0.783 -0.782 -0.778 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.777 -0.774 -0.768 -0.765 -0.762 -0.758 -0.749 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.739 -0.738 -0.718 -0.718 -0.712 -0.707 -0.686 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.685 -0.669 -0.669 -0.645 -0.625 -0.610 -0.606 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.594 -0.588 -0.583 -0.580 -0.564 -0.560 -0.538 (1.000) (1.000) (1.000) (1.000) (1.003) (1.017) (0.095) -0.528 -0.504 -0.499 -0.484 -0.473 -0.446 -0.423 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) -0.370 -0.319 -0.304 -0.302 -0.071 -0.024 0.092 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.109 0.197 0.222 (0.000) (0.000) (0.000) ( k-point: 5 -1.043 -1.021 -0.988 -0.949 -0.915 -0.913 -0.902 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.888 -0.879 -0.877 -0.864 -0.857 -0.853 -0.850 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.841 -0.836 -0.836 -0.831 -0.827 -0.811 -0.798 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.792 -0.773 -0.765 -0.758 -0.749 -0.739 -0.739 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.738 -0.723 -0.713 -0.713 -0.709 -0.699 -0.695 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.694 -0.686 -0.683 -0.682 -0.677 -0.670 -0.648 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.645 -0.636 -0.634 -0.631 -0.617 -0.611 -0.610 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.585 -0.578 -0.552 -0.551 -0.525 -0.509 -0.455 (1.000) (1.000) (1.081) (1.067) (0.000) (0.000) (0.000) -0.389 -0.308 -0.208 -0.115 -0.058 0.135 0.162 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.211 0.230 0.279 0.353 0.391 0.435 0.502 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) k-point: 6 -0.973 -0.960 -0.941 -0.924 -0.908 -0.894 -0.890 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.879 -0.879 -0.865 -0.858 -0.854 -0.852 -0.841 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.835 -0.829 -0.822 -0.815 -0.807 -0.805 -0.800 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.788 -0.788 -0.785 -0.775 -0.765 -0.758 -0.746 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.723 -0.720 -0.714 -0.713 -0.707 -0.701 -0.690 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.688 -0.677 -0.675 -0.658 -0.648 -0.646 -0.637 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.624 -0.620 -0.616 -0.612 -0.594 -0.588 -0.585 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.572 -0.556 -0.546 -0.537 -0.498 -0.441 -0.379 (1.000) (1.057) (0.747) (0.059) (0.000) (0.000) (0.000) -0.285 -0.214 -0.088 -0.032 -0.006 0.008 0.109 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.151 0.219 0.249 0.291 0.352 0.410 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) ( k-point: 7 -0.933 -0.933 -0.930 -0.929 -0.921 -0.915 -0.905 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.900 -0.884 -0.883 -0.865 -0.859 -0.846 -0.842 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.834 -0.828 -0.821 -0.818 -0.794 -0.794 -0.790 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.777 -0.771 -0.769 -0.759 -0.756 -0.740 -0.738 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.728 -0.728 -0.722 -0.718 -0.712 -0.705 -0.693 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.682 -0.668 -0.655 -0.636 -0.616 -0.613 -0.603 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.577 -0.568 -0.564 -0.561 -0.552 -0.550 -0.525 (1.000) (1.000) (1.002) (1.009) (1.078) (1.020) (0.000) -0.501 -0.465 -0.451 -0.437 -0.364 -0.314 -0.295 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) -0.268 -0.267 -0.192 -0.058 -0.052 -0.030 0.058 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.130 (0.000) ( k-point: 8 -0.953 -0.936 -0.915 -0.908 -0.905 -0.899 -0.895 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.893 -0.887 -0.877 -0.873 -0.873 -0.871 -0.861 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.858 -0.850 -0.845 -0.829 -0.824 -0.814 -0.800 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.800 -0.781 -0.780 -0.768 -0.756 -0.747 -0.707 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.678 -0.674 -0.665 -0.664 -0.664 -0.663 -0.647 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.645 -0.637 -0.636 -0.630 -0.630 -0.627 -0.619 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.618 -0.614 -0.614 -0.610 -0.596 -0.577 -0.574 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.552 -0.534 -0.518 -0.474 -0.413 -0.346 -0.282 (1.081) (0.014) (0.000) (0.000) (0.000) (0.000) (0.000) -0.207 -0.123 -0.037 -0.026 0.066 0.157 0.217 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.298 0.316 0.385 0.397 (0.000) (0.000) (0.000) (0.000) ( k-point: 9 -0.951 -0.940 -0.939 -0.932 -0.921 -0.919 -0.919 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.914 -0.903 -0.898 -0.898 -0.896 -0.876 -0.875 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.873 -0.869 -0.844 -0.843 -0.831 -0.830 -0.785 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.779 -0.758 -0.749 -0.720 -0.718 -0.697 -0.678 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.673 -0.670 -0.662 -0.659 -0.646 -0.643 -0.638 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.637 -0.625 -0.618 -0.602 -0.601 -0.593 -0.573 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.564 -0.562 -0.561 -0.556 -0.544 -0.543 -0.538 (1.002) (1.006) (1.010) (1.055) (0.517) (0.396) (0.084) -0.533 -0.452 -0.410 -0.346 -0.274 -0.229 -0.215 (0.009) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) -0.190 -0.153 -0.087 -0.032 0.024 0.051 0.104 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.241 (0.000) ( k-point: 10 -0.974 -0.971 -0.961 -0.959 -0.941 -0.939 -0.938 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.935 -0.931 -0.926 -0.911 -0.907 -0.905 -0.900 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.874 -0.872 -0.866 -0.866 -0.835 -0.830 -0.789 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.782 -0.736 -0.728 -0.679 -0.671 -0.649 -0.648 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.631 -0.627 -0.620 -0.618 -0.603 -0.597 -0.585 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.581 -0.566 -0.564 -0.558 -0.556 -0.553 -0.546 (1.000) (1.001) (1.002) (1.034) (1.058) (1.082) (0.757) -0.545 -0.536 -0.535 -0.529 -0.526 -0.522 -0.517 (0.593) (0.044) (0.031) (0.001) (0.000) (0.000) (0.000) -0.401 -0.328 -0.229 -0.163 -0.076 -0.012 0.064 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.121 0.183 0.217 0.249 0.263 0.275 0.299 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) MAX AND MIN OF CHARGE DENSITY 903.1810 0.0005 MAX AND MIN COMPLEX COMPONENT 0.31E-12 -0.36E-12 NUMBER OF UNCONVERGED POTENTIAL COMPONENTS: 742 LARGEST POTENTIAL DIFFERENCE: 0.417377 WITH KINETIC ENERGY: 0.045668 ITERATION NUMBER 3 : --------------------- BAND ENERGY = -11.5927342905 -1.43160566 HXC CORRECTION = 6445.2069154432 ************ ------------------------------------------------------- KINETIC ENERGY = 471.8635785341 9.28063168 IONIC ENERGY = -6373.0120087858 199.08694365 NONLOCAL ENERGY = -555.6512194820 -12.66218546 HARTREE ENERGY = 3241.5997357168 ************ EXCHANGE CORRELATION = -95.5263564203 -0.84875512 ------------------------------------------------------- ALPHA TERM = 102.2243847506 0.00000000 EWALD TERM = 2636.7574841220 0.00000000 SMEARING CORRECTION = -0.0006816780 0.00092254 MAGNETIC CORRECTION = 0.0000000000 0.00000000 ------------------------------------------------------- NON-VARIATIONAL ETOT = -571.7447424035 -4.16048780 TOTAL ENERGY = -571.7450832425 -4.16002654 time for potential mixing 147.937379360198975 170 SCFLOOP # H*Psi AFTER ITERATION 3 151.552095174789429 SCFLOOP TIME BEFORE ITERATION 4 MAX AND MIN OF POTENTIAL 3.8248 -1.0889 MAX AND MIN COMPLEX COMPONENT 0.43E-15 -0.48E-15 after 6 iter., residual error = 0.255789E-03 after 4 iter., residual error = 0.138421E-02 after 5 iter., residual error = 0.112831E-02 after 4 iter., residual error = 0.276215E-02 after 3 iter., residual error = 0.351639E-03 after 3 iter., residual error = 0.909372E-03 after 4 iter., residual error = 0.243842E-02 after 3 iter., residual error = 0.471466E-03 after 4 iter., residual error = 0.116172E-02 after 4 iter., residual error = 0.239462E-02 The Fermi level (includes vxc(0)) is -0.54225752 Ry vxc0(1)= -0.63150276 Ry k-point: 1 -1.133 -1.106 -1.065 -1.017 -0.971 -0.964 -0.954 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.947 -0.932 -0.926 -0.907 -0.900 -0.900 -0.886 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.861 -0.836 -0.811 -0.792 -0.780 -0.765 -0.765 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.756 -0.752 -0.751 -0.736 -0.732 -0.730 -0.724 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.704 -0.702 -0.682 -0.671 -0.670 -0.662 -0.662 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.659 -0.646 -0.639 -0.637 -0.635 -0.631 -0.625 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.617 -0.610 -0.597 -0.594 -0.588 -0.584 -0.574 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.567 -0.565 -0.561 -0.558 -0.553 -0.541 -0.527 (1.000) (1.001) (1.010) (1.028) (1.081) (0.314) (0.000) -0.518 -0.467 -0.385 -0.311 -0.285 0.053 0.076 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.176 0.277 0.325 0.392 0.452 0.531 0.882 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) k-point: 2 -1.081 -1.058 -1.022 -0.981 -0.943 -0.934 -0.926 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.921 -0.899 -0.893 -0.882 -0.881 -0.873 -0.850 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.829 -0.812 -0.801 -0.797 -0.794 -0.764 -0.758 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.753 -0.752 -0.750 -0.743 -0.741 -0.737 -0.737 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.733 -0.725 -0.720 -0.702 -0.696 -0.682 -0.681 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.675 -0.664 -0.661 -0.654 -0.654 -0.637 -0.636 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.628 -0.626 -0.610 -0.609 -0.607 -0.594 -0.586 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.584 -0.565 -0.555 -0.547 -0.537 -0.526 -0.517 (1.000) (1.001) (1.062) (0.860) (0.075) (0.000) (0.000) -0.455 -0.372 -0.277 -0.200 -0.147 0.101 0.129 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.160 0.230 0.297 0.325 0.385 0.522 0.532 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) k-point: 3 -0.996 -0.987 -0.973 -0.958 -0.941 -0.923 -0.906 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.893 -0.873 -0.872 -0.850 -0.844 -0.827 -0.812 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.804 -0.793 -0.781 -0.767 -0.763 -0.760 -0.757 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.753 -0.752 -0.751 -0.750 -0.747 -0.745 -0.744 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.742 -0.737 -0.731 -0.728 -0.716 -0.714 -0.696 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.688 -0.673 -0.670 -0.661 -0.657 -0.641 -0.627 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.616 -0.601 -0.596 -0.593 -0.589 -0.577 -0.570 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.561 -0.558 -0.556 -0.546 -0.543 -0.522 -0.462 (1.008) (1.025) (1.050) (0.790) (0.463) (0.000) (0.000) -0.374 -0.274 -0.179 -0.096 -0.044 -0.024 0.072 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.172 0.187 0.228 0.253 0.263 0.309 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) ( k-point: 4 -0.961 -0.961 -0.949 -0.949 -0.928 -0.926 -0.906 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.890 -0.859 -0.852 -0.825 -0.820 -0.807 -0.803 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.799 -0.787 -0.784 -0.783 -0.774 -0.774 -0.770 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.768 -0.766 -0.759 -0.757 -0.752 -0.750 -0.740 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.730 -0.729 -0.709 -0.709 -0.703 -0.699 -0.677 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.676 -0.660 -0.660 -0.636 -0.617 -0.601 -0.600 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.589 -0.581 -0.573 -0.571 -0.555 -0.554 -0.547 (1.000) (1.000) (1.000) (1.000) (1.062) (1.073) (0.902) -0.546 -0.501 -0.497 -0.477 -0.473 -0.463 -0.427 (0.766) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) -0.366 -0.319 -0.300 -0.295 -0.087 -0.079 0.081 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.095 0.170 0.204 (0.000) (0.000) (0.000) ( k-point: 5 -1.034 -1.011 -0.978 -0.939 -0.906 -0.903 -0.893 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.880 -0.870 -0.867 -0.855 -0.847 -0.844 -0.840 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.833 -0.826 -0.826 -0.823 -0.820 -0.802 -0.789 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.783 -0.765 -0.757 -0.749 -0.740 -0.729 -0.728 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.728 -0.713 -0.705 -0.705 -0.700 -0.691 -0.687 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.685 -0.679 -0.673 -0.672 -0.668 -0.661 -0.639 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.636 -0.626 -0.624 -0.624 -0.608 -0.601 -0.601 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.576 -0.569 -0.543 -0.543 -0.518 -0.500 -0.447 (1.000) (1.000) (0.507) (0.433) (0.000) (0.000) (0.000) -0.381 -0.300 -0.205 -0.117 -0.060 0.143 0.168 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.220 0.236 0.281 0.347 0.392 0.427 0.504 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) k-point: 6 -0.964 -0.950 -0.932 -0.914 -0.899 -0.885 -0.881 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.870 -0.869 -0.856 -0.850 -0.845 -0.843 -0.831 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.826 -0.820 -0.813 -0.806 -0.798 -0.796 -0.791 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.779 -0.779 -0.777 -0.766 -0.756 -0.748 -0.738 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.714 -0.710 -0.705 -0.705 -0.698 -0.693 -0.681 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.678 -0.668 -0.666 -0.651 -0.638 -0.635 -0.628 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.616 -0.611 -0.606 -0.602 -0.585 -0.581 -0.576 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.564 -0.548 -0.538 -0.531 -0.490 -0.436 -0.373 (1.002) (0.915) (0.114) (0.003) (0.000) (0.000) (0.000) -0.290 -0.208 -0.097 -0.027 0.000 0.016 0.100 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.129 0.225 0.227 0.279 0.344 0.396 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) ( k-point: 7 -0.924 -0.924 -0.920 -0.920 -0.912 -0.906 -0.896 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.890 -0.875 -0.874 -0.856 -0.850 -0.837 -0.833 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.824 -0.819 -0.812 -0.810 -0.785 -0.784 -0.782 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.767 -0.763 -0.760 -0.750 -0.746 -0.732 -0.729 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.720 -0.720 -0.713 -0.709 -0.703 -0.696 -0.684 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.673 -0.659 -0.647 -0.627 -0.606 -0.603 -0.598 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.569 -0.560 -0.556 -0.556 -0.546 -0.543 -0.542 (1.000) (1.014) (1.048) (1.052) (0.816) (0.520) (0.368) -0.538 -0.460 -0.454 -0.429 -0.389 -0.332 -0.297 (0.094) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) -0.262 -0.259 -0.227 -0.174 -0.059 -0.041 0.034 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.067 (0.000) ( k-point: 8 -0.945 -0.926 -0.907 -0.899 -0.896 -0.891 -0.886 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.884 -0.877 -0.868 -0.864 -0.864 -0.864 -0.851 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.850 -0.841 -0.837 -0.820 -0.815 -0.804 -0.791 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.790 -0.771 -0.770 -0.759 -0.748 -0.738 -0.698 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.669 -0.666 -0.656 -0.653 -0.653 -0.653 -0.638 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.636 -0.628 -0.628 -0.621 -0.621 -0.618 -0.611 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.610 -0.604 -0.604 -0.602 -0.587 -0.569 -0.566 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.001) -0.543 -0.525 -0.516 -0.466 -0.404 -0.340 -0.274 (0.521) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) -0.199 -0.114 -0.029 -0.019 0.075 0.165 0.224 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.303 0.321 0.389 0.401 (0.000) (0.000) (0.000) (0.000) ( k-point: 9 -0.942 -0.932 -0.930 -0.923 -0.912 -0.910 -0.910 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.905 -0.894 -0.889 -0.888 -0.888 -0.867 -0.867 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.864 -0.861 -0.834 -0.833 -0.821 -0.820 -0.777 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.770 -0.749 -0.740 -0.711 -0.709 -0.689 -0.669 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.664 -0.662 -0.652 -0.650 -0.637 -0.633 -0.628 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.627 -0.617 -0.609 -0.594 -0.591 -0.584 -0.565 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.001) -0.556 -0.555 -0.552 -0.548 -0.540 -0.536 -0.535 (1.055) (1.071) (1.083) (0.944) (0.204) (0.042) (0.037) -0.528 -0.445 -0.401 -0.340 -0.275 -0.227 -0.211 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) -0.187 -0.148 -0.100 -0.091 0.002 0.021 0.104 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.201 (0.000) ( k-point: 10 -0.965 -0.962 -0.951 -0.950 -0.933 -0.930 -0.929 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.926 -0.922 -0.916 -0.903 -0.899 -0.896 -0.891 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.864 -0.863 -0.856 -0.856 -0.826 -0.821 -0.780 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.773 -0.727 -0.719 -0.670 -0.663 -0.641 -0.640 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.622 -0.618 -0.611 -0.609 -0.594 -0.588 -0.575 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.572 -0.559 -0.559 -0.555 -0.550 -0.545 -0.538 (1.000) (1.019) (1.024) (1.067) (1.033) (0.714) (0.114) -0.538 -0.529 -0.528 -0.522 -0.521 -0.519 -0.516 (0.092) (0.001) (0.001) (0.000) (0.000) (0.000) (0.000) -0.393 -0.318 -0.237 -0.155 -0.076 -0.004 0.067 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.130 0.191 0.225 0.252 0.260 0.273 0.307 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) MAX AND MIN OF CHARGE DENSITY 899.7803 0.0001 MAX AND MIN COMPLEX COMPONENT 0.31E-12 -0.35E-12 NUMBER OF UNCONVERGED POTENTIAL COMPONENTS: 780 LARGEST POTENTIAL DIFFERENCE: 0.731384 WITH KINETIC ENERGY: 0.011417 ITERATION NUMBER 4 : --------------------- BAND ENERGY = -11.6796141154 -0.08687982 HXC CORRECTION = 6417.7428199014 -27.46409554 ------------------------------------------------------- KINETIC ENERGY = 472.1324496652 0.26887113 IONIC ENERGY = -6345.5633178346 27.44869095 NONLOCAL ENERGY = -555.9915658474 -0.34034637 HARTREE ENERGY = 3214.9456350442 -26.65410067 EXCHANGE CORRELATION = -95.5550312115 -0.02867479 ------------------------------------------------------- ALPHA TERM = 102.2243847506 0.00000000 EWALD TERM = 2636.7574841220 0.00000000 SMEARING CORRECTION = -0.0020371245 -0.00135545 MAGNETIC CORRECTION = 0.0000000000 0.00000000 ------------------------------------------------------- NON-VARIATIONAL ETOT = -571.0509798737 0.69376253 TOTAL ENERGY = -571.0519984360 0.69308481 time for potential mixing 187.423588633537292 220 SCFLOOP # H*Psi AFTER ITERATION 4 191.038303613662720 SCFLOOP TIME BEFORE ITERATION 5 MAX AND MIN OF POTENTIAL 3.8762 -1.1025 MAX AND MIN COMPLEX COMPONENT 0.47E-15 -0.50E-15 after 3 iter., residual error = 0.812420E-03 after 3 iter., residual error = 0.121533E-02 after 3 iter., residual error = 0.138278E-02 after 3 iter., residual error = 0.144494E-02 after 3 iter., residual error = 0.112596E-02 after 3 iter., residual error = 0.150009E-02 after 3 iter., residual error = 0.248587E-02 after 3 iter., residual error = 0.165407E-02 after 3 iter., residual error = 0.176588E-02 after 4 iter., residual error = 0.190524E-02 The Fermi level (includes vxc(0)) is -0.52861599 Ry vxc0(1)= -0.62981413 Ry k-point: 1 -1.110 -1.101 -1.053 -1.011 -0.972 -0.965 -0.953 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.951 -0.950 -0.934 -0.919 -0.906 -0.900 -0.896 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.868 -0.855 -0.830 -0.806 -0.789 -0.785 -0.782 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.782 -0.770 -0.735 -0.734 -0.729 -0.727 -0.724 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.724 -0.709 -0.698 -0.695 -0.690 -0.678 -0.676 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.672 -0.664 -0.653 -0.653 -0.652 -0.642 -0.637 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.621 -0.616 -0.609 -0.607 -0.603 -0.600 -0.585 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.576 -0.559 -0.556 -0.554 -0.544 -0.514 -0.511 (1.000) (1.000) (1.000) (1.000) (1.030) (0.000) (0.000) -0.484 -0.461 -0.382 -0.328 -0.282 0.049 0.069 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.170 0.278 0.333 0.415 0.452 0.529 0.913 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) k-point: 2 -1.059 -1.052 -1.010 -0.976 -0.945 -0.940 -0.933 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.920 -0.915 -0.910 -0.895 -0.880 -0.863 -0.859 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.837 -0.829 -0.810 -0.807 -0.805 -0.787 -0.782 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.780 -0.761 -0.760 -0.757 -0.749 -0.744 -0.739 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.739 -0.724 -0.717 -0.705 -0.704 -0.695 -0.694 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.688 -0.679 -0.672 -0.671 -0.657 -0.656 -0.652 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.649 -0.632 -0.628 -0.616 -0.607 -0.596 -0.591 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.580 -0.576 -0.565 -0.541 -0.529 -0.503 -0.489 (1.000) (1.000) (1.000) (1.075) (0.466) (0.000) (0.000) -0.452 -0.372 -0.282 -0.214 -0.140 0.097 0.120 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.178 0.223 0.309 0.319 0.373 0.520 0.539 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) k-point: 3 -0.985 -0.985 -0.960 -0.956 -0.936 -0.925 -0.917 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.909 -0.889 -0.869 -0.862 -0.850 -0.826 -0.824 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.810 -0.806 -0.799 -0.793 -0.782 -0.776 -0.772 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.771 -0.769 -0.764 -0.764 -0.746 -0.743 -0.738 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.728 -0.723 -0.721 -0.714 -0.713 -0.711 -0.706 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.705 -0.697 -0.689 -0.682 -0.668 -0.656 -0.643 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.641 -0.639 -0.627 -0.612 -0.601 -0.589 -0.573 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.563 -0.557 -0.538 -0.518 -0.517 -0.497 -0.460 (1.000) (1.000) (1.081) (0.007) (0.003) (0.000) (0.000) -0.377 -0.279 -0.181 -0.088 -0.053 -0.050 0.062 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.127 0.179 0.226 0.248 0.264 0.294 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) ( k-point: 4 -0.964 -0.963 -0.959 -0.959 -0.914 -0.911 -0.898 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.897 -0.875 -0.855 -0.843 -0.841 -0.821 -0.820 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.813 -0.809 -0.803 -0.801 -0.787 -0.784 -0.783 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.780 -0.765 -0.760 -0.759 -0.752 -0.736 -0.735 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.724 -0.724 -0.715 -0.708 -0.707 -0.703 -0.685 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.671 -0.665 -0.664 -0.652 -0.645 -0.638 -0.629 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.606 -0.600 -0.591 -0.577 -0.558 -0.554 -0.534 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (0.913) -0.527 -0.501 -0.501 -0.473 -0.471 -0.427 -0.426 (0.264) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) -0.369 -0.331 -0.305 -0.265 -0.128 -0.126 0.080 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.103 0.159 0.184 (0.000) (0.000) (0.000) ( k-point: 5 -1.013 -1.007 -0.965 -0.934 -0.910 -0.908 -0.897 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.897 -0.894 -0.869 -0.863 -0.863 -0.851 -0.850 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.835 -0.833 -0.813 -0.807 -0.805 -0.798 -0.796 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.792 -0.785 -0.782 -0.775 -0.761 -0.761 -0.747 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.742 -0.732 -0.722 -0.717 -0.717 -0.711 -0.702 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.697 -0.688 -0.679 -0.671 -0.670 -0.662 -0.648 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.644 -0.643 -0.629 -0.621 -0.619 -0.611 -0.585 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.581 -0.567 -0.547 -0.545 -0.499 -0.485 -0.445 (1.000) (1.000) (1.009) (1.027) (0.000) (0.000) (0.000) -0.379 -0.299 -0.210 -0.133 -0.054 0.140 0.163 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.238 0.238 0.277 0.334 0.402 0.418 0.501 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) k-point: 6 -0.952 -0.951 -0.923 -0.917 -0.904 -0.893 -0.887 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.887 -0.878 -0.869 -0.859 -0.846 -0.839 -0.836 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.827 -0.825 -0.812 -0.810 -0.798 -0.796 -0.794 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.782 -0.779 -0.779 -0.775 -0.771 -0.754 -0.746 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.742 -0.728 -0.728 -0.722 -0.712 -0.711 -0.705 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.705 -0.676 -0.670 -0.667 -0.651 -0.650 -0.648 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.629 -0.613 -0.611 -0.610 -0.595 -0.581 -0.572 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.555 -0.536 -0.533 -0.495 -0.493 -0.436 -0.372 (1.000) (1.033) (0.833) (0.000) (0.000) (0.000) (0.000) -0.293 -0.209 -0.108 -0.021 -0.006 0.005 0.093 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.112 0.211 0.226 0.267 0.333 0.381 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) ( k-point: 7 -0.936 -0.935 -0.930 -0.930 -0.898 -0.898 -0.893 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.892 -0.877 -0.869 -0.867 -0.865 -0.838 -0.837 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.829 -0.828 -0.819 -0.813 -0.798 -0.795 -0.790 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.787 -0.768 -0.766 -0.762 -0.759 -0.744 -0.736 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.728 -0.727 -0.711 -0.710 -0.702 -0.701 -0.686 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.681 -0.668 -0.667 -0.653 -0.646 -0.622 -0.620 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.600 -0.587 -0.571 -0.561 -0.532 -0.525 -0.509 (1.000) (1.000) (1.000) (1.000) (0.733) (0.119) (0.000) -0.505 -0.467 -0.461 -0.415 -0.393 -0.332 -0.293 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) -0.261 -0.241 -0.233 -0.214 -0.093 -0.073 0.037 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.062 (0.000) ( k-point: 8 -0.937 -0.934 -0.913 -0.913 -0.905 -0.905 -0.901 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.900 -0.887 -0.872 -0.857 -0.856 -0.852 -0.846 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.844 -0.844 -0.824 -0.817 -0.816 -0.805 -0.805 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.799 -0.787 -0.772 -0.750 -0.745 -0.730 -0.730 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.711 -0.707 -0.707 -0.703 -0.683 -0.681 -0.659 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.659 -0.650 -0.645 -0.640 -0.624 -0.617 -0.617 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.605 -0.602 -0.585 -0.581 -0.579 -0.554 -0.547 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.011) -0.536 -0.529 -0.487 -0.470 -0.407 -0.341 -0.272 (1.021) (0.465) (0.000) (0.000) (0.000) (0.000) (0.000) -0.197 -0.114 -0.020 -0.014 0.073 0.169 0.238 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.296 0.320 0.398 0.405 (0.000) (0.000) (0.000) (0.000) ( k-point: 9 -0.943 -0.943 -0.933 -0.933 -0.929 -0.929 -0.917 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.917 -0.891 -0.886 -0.877 -0.875 -0.868 -0.866 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.865 -0.863 -0.834 -0.831 -0.827 -0.826 -0.784 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.778 -0.756 -0.744 -0.720 -0.711 -0.711 -0.709 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.686 -0.684 -0.676 -0.675 -0.664 -0.663 -0.643 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.639 -0.630 -0.622 -0.605 -0.605 -0.589 -0.588 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.574 -0.566 -0.555 -0.538 -0.524 -0.507 -0.501 (1.000) (1.000) (1.000) (1.078) (0.083) (0.000) (0.000) -0.493 -0.433 -0.409 -0.342 -0.278 -0.213 -0.212 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) -0.194 -0.146 -0.118 -0.092 -0.027 0.011 0.110 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.178 (0.000) ( k-point: 10 -0.971 -0.971 -0.958 -0.958 -0.940 -0.940 -0.940 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.940 -0.917 -0.914 -0.904 -0.904 -0.883 -0.881 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.872 -0.867 -0.863 -0.857 -0.825 -0.823 -0.788 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.781 -0.740 -0.731 -0.688 -0.675 -0.674 -0.672 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.653 -0.649 -0.626 -0.622 -0.608 -0.605 -0.602 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.598 -0.589 -0.588 -0.576 -0.570 -0.549 -0.545 (1.000) (1.000) (1.000) (1.000) (1.000) (1.004) (1.021) -0.535 -0.523 -0.514 -0.513 -0.511 -0.476 -0.468 (0.972) (0.061) (0.000) (0.000) (0.000) (0.000) (0.000) -0.381 -0.321 -0.238 -0.157 -0.077 -0.003 0.068 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.133 0.193 0.241 0.260 0.276 0.280 0.319 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) MAX AND MIN OF CHARGE DENSITY 953.5417 0.0000 MAX AND MIN COMPLEX COMPONENT 0.32E-12 -0.37E-12 NUMBER OF UNCONVERGED POTENTIAL COMPONENTS: 1138 LARGEST POTENTIAL DIFFERENCE: 3.54975 WITH KINETIC ENERGY: 0.011417 ITERATION NUMBER 5 : --------------------- BAND ENERGY = -12.6344816936 -0.95486758 HXC CORRECTION = 6203.3250608112 ************ ------------------------------------------------------- KINETIC ENERGY = 475.2888515016 3.15640184 IONIC ENERGY = -6131.0527318215 214.51058601 NONLOCAL ENERGY = -560.1956621850 -4.20409634 HARTREE ENERGY = 3020.9863397687 ************ EXCHANGE CORRELATION = -95.9863891306 -0.43135792 ------------------------------------------------------- ALPHA TERM = 102.2243847506 0.00000000 EWALD TERM = 2636.7574841220 0.00000000 SMEARING CORRECTION = -0.0006030018 0.00143412 MAGNETIC CORRECTION = 0.0000000000 0.00000000 ------------------------------------------------------- NON-VARIATIONAL ETOT = -551.9780244950 19.07295538 TOTAL ENERGY = -551.9783259958 19.07367244 time for potential mixing 220.087872624397278 261 SCFLOOP # H*Psi AFTER ITERATION 5 223.702588915824890 SCFLOOP TIME BEFORE ITERATION 6 MAX AND MIN OF POTENTIAL 3.9961 -1.1776 MAX AND MIN COMPLEX COMPONENT 0.51E-15 -0.51E-15 after 3 iter., residual error = 0.153072E-02 after 3 iter., residual error = 0.216408E-02 after 3 iter., residual error = 0.253232E-02 after 3 iter., residual error = 0.248108E-02 after 3 iter., residual error = 0.218348E-02 after 3 iter., residual error = 0.291163E-02 after 3 iter., residual error = 0.416095E-02 after 3 iter., residual error = 0.358309E-02 after 3 iter., residual error = 0.371801E-02 after 6 iter., residual error = 0.717951E-02 The Fermi level (includes vxc(0)) is -0.47438743 Ry vxc0(1)= -0.62817479 Ry k-point: 1 -1.119 -1.118 -1.034 -1.029 -1.028 -1.028 -1.025 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -1.006 -0.956 -0.939 -0.939 -0.921 -0.877 -0.862 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.862 -0.856 -0.855 -0.846 -0.844 -0.839 -0.807 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.807 -0.795 -0.795 -0.787 -0.767 -0.749 -0.747 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.741 -0.741 -0.714 -0.707 -0.706 -0.696 -0.692 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.662 -0.660 -0.639 -0.638 -0.635 -0.626 -0.615 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.590 -0.588 -0.586 -0.569 -0.561 -0.552 -0.535 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.520 -0.509 -0.509 -0.490 -0.484 -0.451 -0.451 (1.000) (1.000) (1.000) (1.032) (1.079) (0.000) (0.000) -0.414 -0.403 -0.382 -0.338 -0.249 0.044 0.062 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.162 0.272 0.347 0.439 0.460 0.533 0.945 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) k-point: 2 -1.073 -1.072 -1.018 -1.018 -0.989 -0.981 -0.981 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.974 -0.932 -0.910 -0.902 -0.892 -0.879 -0.878 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.857 -0.854 -0.853 -0.842 -0.836 -0.822 -0.822 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.813 -0.808 -0.803 -0.764 -0.760 -0.755 -0.750 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.735 -0.735 -0.733 -0.728 -0.709 -0.707 -0.695 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.672 -0.666 -0.660 -0.657 -0.627 -0.624 -0.618 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.616 -0.603 -0.588 -0.580 -0.575 -0.562 -0.545 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.542 -0.511 -0.503 -0.488 -0.484 -0.434 -0.430 (1.000) (1.000) (1.000) (1.054) (1.083) (0.000) (0.000) -0.400 -0.359 -0.288 -0.218 -0.107 0.093 0.112 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.196 0.216 0.311 0.335 0.357 0.506 0.544 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) k-point: 3 -1.024 -1.024 -1.010 -1.010 -0.954 -0.954 -0.928 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.927 -0.891 -0.881 -0.880 -0.878 -0.874 -0.872 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.854 -0.854 -0.845 -0.845 -0.836 -0.806 -0.803 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.788 -0.781 -0.780 -0.768 -0.767 -0.756 -0.752 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.728 -0.726 -0.717 -0.703 -0.701 -0.699 -0.683 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.661 -0.660 -0.659 -0.652 -0.644 -0.639 -0.635 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.630 -0.606 -0.592 -0.586 -0.557 -0.555 -0.538 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.536 -0.515 -0.476 -0.457 -0.454 -0.418 -0.416 (1.000) (1.000) (0.518) (0.000) (0.000) (0.000) (0.000) -0.361 -0.274 -0.179 -0.099 -0.084 -0.045 0.068 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.094 0.174 0.231 0.251 0.282 0.292 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) ( k-point: 4 -1.016 -1.016 -1.012 -1.012 -0.940 -0.939 -0.902 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.901 -0.892 -0.892 -0.888 -0.887 -0.865 -0.861 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.854 -0.852 -0.828 -0.826 -0.818 -0.808 -0.782 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.774 -0.765 -0.764 -0.757 -0.754 -0.738 -0.737 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.711 -0.709 -0.705 -0.693 -0.676 -0.674 -0.665 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.663 -0.647 -0.640 -0.634 -0.630 -0.615 -0.609 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.586 -0.575 -0.572 -0.551 -0.543 -0.539 -0.490 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.030) -0.488 -0.469 -0.469 -0.422 -0.421 -0.402 -0.377 (1.056) (0.083) (0.072) (0.000) (0.000) (0.000) (0.000) -0.350 -0.337 -0.279 -0.202 -0.182 -0.178 0.064 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.108 0.168 0.177 (0.000) (0.000) (0.000) ( k-point: 5 -1.030 -1.030 -0.979 -0.979 -0.969 -0.968 -0.947 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.937 -0.896 -0.896 -0.894 -0.892 -0.892 -0.871 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.869 -0.865 -0.856 -0.852 -0.839 -0.832 -0.804 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.802 -0.801 -0.784 -0.763 -0.763 -0.763 -0.761 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.752 -0.743 -0.740 -0.734 -0.703 -0.696 -0.691 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.679 -0.669 -0.668 -0.666 -0.652 -0.643 -0.635 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.609 -0.590 -0.588 -0.586 -0.582 -0.550 -0.544 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.530 -0.517 -0.501 -0.490 -0.461 -0.417 -0.406 (1.000) (1.000) (1.000) (1.035) (0.001) (0.000) (0.000) -0.355 -0.287 -0.212 -0.136 -0.025 0.136 0.157 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.239 0.258 0.276 0.323 0.381 0.446 0.497 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) k-point: 6 -0.994 -0.994 -0.974 -0.974 -0.945 -0.945 -0.929 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.929 -0.900 -0.899 -0.878 -0.876 -0.871 -0.871 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.856 -0.850 -0.842 -0.834 -0.815 -0.811 -0.801 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.791 -0.781 -0.780 -0.774 -0.771 -0.760 -0.754 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.727 -0.726 -0.721 -0.717 -0.703 -0.700 -0.698 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.684 -0.671 -0.668 -0.655 -0.640 -0.615 -0.612 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.609 -0.602 -0.579 -0.572 -0.538 -0.536 -0.533 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.518 -0.474 -0.468 -0.462 -0.415 -0.411 -0.350 (1.000) (0.359) (0.038) (0.002) (0.000) (0.000) (0.000) -0.278 -0.199 -0.110 -0.034 -0.013 -0.006 0.102 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.109 0.218 0.242 0.261 0.327 (0.000) (0.000) (0.000) (0.000) (0.000) ( k-point: 7 -0.995 -0.995 -0.986 -0.986 -0.945 -0.945 -0.935 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.935 -0.899 -0.899 -0.891 -0.891 -0.853 -0.853 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.839 -0.839 -0.823 -0.820 -0.814 -0.813 -0.783 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.781 -0.772 -0.771 -0.769 -0.765 -0.750 -0.745 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.722 -0.714 -0.706 -0.703 -0.697 -0.685 -0.669 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.666 -0.644 -0.640 -0.624 -0.624 -0.605 -0.605 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.571 -0.565 -0.536 -0.533 -0.497 -0.483 -0.469 (1.000) (1.000) (1.000) (1.000) (1.001) (1.059) (0.064) -0.461 -0.430 -0.428 -0.380 -0.361 -0.316 -0.302 (0.001) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) -0.281 -0.251 -0.198 -0.153 -0.136 -0.114 0.049 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.082 (0.000) ( k-point: 8 -0.990 -0.990 -0.969 -0.969 -0.966 -0.966 -0.959 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.959 -0.883 -0.881 -0.867 -0.866 -0.862 -0.862 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.842 -0.842 -0.832 -0.825 -0.806 -0.798 -0.796 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.793 -0.784 -0.778 -0.764 -0.756 -0.735 -0.732 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.731 -0.728 -0.723 -0.722 -0.715 -0.693 -0.689 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.650 -0.640 -0.621 -0.620 -0.618 -0.618 -0.600 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.558 -0.548 -0.539 -0.538 -0.519 -0.501 -0.488 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.053) -0.473 -0.468 -0.450 -0.409 -0.393 -0.327 -0.257 (0.315) (0.056) (0.000) (0.000) (0.000) (0.000) (0.000) -0.184 -0.105 -0.017 0.004 0.075 0.177 0.250 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.287 0.331 0.389 0.413 (0.000) (0.000) (0.000) (0.000) ( k-point: 9 -1.005 -1.005 -0.985 -0.985 -0.984 -0.984 -0.980 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.980 -0.890 -0.889 -0.882 -0.882 -0.855 -0.855 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.835 -0.833 -0.817 -0.816 -0.810 -0.809 -0.780 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.775 -0.772 -0.769 -0.764 -0.763 -0.739 -0.734 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.734 -0.731 -0.695 -0.684 -0.671 -0.667 -0.632 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.629 -0.626 -0.606 -0.583 -0.570 -0.562 -0.557 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.538 -0.520 -0.491 -0.478 -0.467 -0.462 -0.423 (1.000) (1.000) (1.019) (0.722) (0.027) (0.002) (0.000) -0.421 -0.419 -0.396 -0.327 -0.273 -0.225 -0.218 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) -0.200 -0.138 -0.094 -0.069 -0.047 0.001 0.126 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.166 (0.000) ( k-point: 10 -1.031 -1.031 -1.012 -1.012 -0.996 -0.996 -0.996 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.996 -0.917 -0.917 -0.875 -0.874 -0.872 -0.871 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.863 -0.860 -0.806 -0.801 -0.801 -0.794 -0.783 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.782 -0.773 -0.771 -0.737 -0.732 -0.729 -0.716 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.696 -0.693 -0.671 -0.664 -0.647 -0.637 -0.602 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.584 -0.579 -0.578 -0.531 -0.522 -0.518 -0.516 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.489 -0.464 -0.460 -0.441 -0.433 -0.392 -0.381 (1.042) (0.006) (0.000) (0.000) (0.000) (0.000) (0.000) -0.377 -0.329 -0.236 -0.156 -0.074 0.000 0.070 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.135 0.186 0.228 0.233 0.286 0.310 0.348 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) MAX AND MIN OF CHARGE DENSITY 994.9848 0.0000 MAX AND MIN COMPLEX COMPONENT 0.35E-12 -0.37E-12 NUMBER OF UNCONVERGED POTENTIAL COMPONENTS: 1472 LARGEST POTENTIAL DIFFERENCE: 5.95091 WITH KINETIC ENERGY: 0.011417 ITERATION NUMBER 6 : --------------------- BAND ENERGY = -13.2499499543 -0.61546826 HXC CORRECTION = 6019.2060393530 ************ ------------------------------------------------------- KINETIC ENERGY = 471.3729660511 -3.91588545 IONIC ENERGY = -5949.0333162660 182.01941556 NONLOCAL ENERGY = -554.7956390923 5.40002309 HARTREE ENERGY = 2871.7434990149 ************ EXCHANGE CORRELATION = -95.8366794680 0.14970966 ------------------------------------------------------- ALPHA TERM = 102.2243847506 0.00000000 EWALD TERM = 2636.7574841220 0.00000000 SMEARING CORRECTION = 0.0006591425 0.00126214 MAGNETIC CORRECTION = 0.0000000000 0.00000000 ------------------------------------------------------- NON-VARIATIONAL ETOT = -517.5669713166 34.41105318 TOTAL ENERGY = -517.5666417454 34.41168425 time for potential mixing 254.004395484924316 304 SCFLOOP # H*Psi AFTER ITERATION 6 257.619110345840454 SCFLOOP TIME BEFORE ITERATION 7 MAX AND MIN OF POTENTIAL 3.9447 -1.1271 MAX AND MIN COMPLEX COMPONENT 0.73E-15 -0.89E-15 after 3 iter., residual error = 0.834746E-02 after 3 iter., residual error = 0.105555E-01 after 3 iter., residual error = 0.109459E-01 after 3 iter., residual error = 0.133483E-01 after 3 iter., residual error = 0.103753E-01 after 3 iter., residual error = 0.124905E-01 after 3 iter., residual error = 0.156973E-01 after 3 iter., residual error = 0.159790E-01 after 3 iter., residual error = 0.190597E-01 after 4 iter., residual error = 0.114133E-01 The Fermi level (includes vxc(0)) is -0.52077202 Ry vxc0(1)= -0.63158520 Ry k-point: 1 -1.154 -1.114 -1.058 -1.028 -1.011 -1.010 -1.005 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.989 -0.959 -0.956 -0.956 -0.925 -0.897 -0.865 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.856 -0.844 -0.843 -0.840 -0.830 -0.826 -0.823 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.820 -0.806 -0.786 -0.786 -0.760 -0.751 -0.749 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.746 -0.737 -0.724 -0.717 -0.711 -0.710 -0.704 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.697 -0.695 -0.685 -0.680 -0.670 -0.657 -0.655 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.653 -0.637 -0.625 -0.615 -0.610 -0.593 -0.585 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.585 -0.557 -0.509 -0.507 -0.490 -0.490 -0.489 (1.000) (1.000) (0.003) (0.001) (0.000) (0.000) (0.000) -0.467 -0.466 -0.409 -0.293 -0.278 0.049 0.073 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.173 0.245 0.307 0.378 0.449 0.497 0.857 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) k-point: 2 -1.103 -1.069 -1.023 -1.001 -0.989 -0.987 -0.971 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.953 -0.938 -0.935 -0.917 -0.890 -0.882 -0.863 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.859 -0.846 -0.835 -0.831 -0.824 -0.824 -0.821 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.815 -0.810 -0.800 -0.791 -0.776 -0.771 -0.766 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.751 -0.749 -0.743 -0.731 -0.728 -0.726 -0.718 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.705 -0.701 -0.693 -0.672 -0.671 -0.666 -0.649 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.640 -0.635 -0.631 -0.611 -0.608 -0.605 -0.598 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.579 -0.547 -0.529 -0.504 -0.495 -0.484 -0.481 (1.000) (1.000) (1.052) (0.000) (0.000) (0.000) (0.000) -0.465 -0.392 -0.298 -0.187 -0.155 0.096 0.119 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.141 0.216 0.234 0.301 0.361 0.451 0.493 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) k-point: 3 -1.029 -1.023 -1.009 -0.992 -0.976 -0.968 -0.931 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.925 -0.911 -0.901 -0.881 -0.876 -0.854 -0.841 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.839 -0.836 -0.835 -0.833 -0.826 -0.819 -0.816 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.812 -0.807 -0.804 -0.786 -0.785 -0.777 -0.768 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.762 -0.754 -0.744 -0.728 -0.726 -0.713 -0.695 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.687 -0.681 -0.673 -0.663 -0.660 -0.653 -0.649 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.645 -0.638 -0.623 -0.622 -0.609 -0.585 -0.571 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.550 -0.529 -0.521 -0.515 -0.485 -0.482 -0.470 (1.000) (1.056) (0.393) (0.064) (0.000) (0.000) (0.000) -0.391 -0.291 -0.187 -0.126 -0.036 -0.017 0.025 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.098 0.143 0.179 0.208 0.229 0.272 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) ( k-point: 4 -1.021 -1.021 -0.997 -0.997 -0.957 -0.953 -0.914 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.911 -0.893 -0.890 -0.866 -0.865 -0.864 -0.860 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.858 -0.851 -0.840 -0.839 -0.825 -0.820 -0.812 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.811 -0.791 -0.785 -0.774 -0.774 -0.755 -0.752 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.739 -0.732 -0.713 -0.709 -0.697 -0.690 -0.683 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.680 -0.665 -0.662 -0.650 -0.648 -0.638 -0.636 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.600 -0.600 -0.579 -0.578 -0.557 -0.552 -0.545 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.532 -0.501 -0.491 -0.490 -0.451 -0.423 -0.410 (1.078) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) -0.386 -0.366 -0.283 -0.281 -0.054 -0.051 0.028 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.058 0.134 0.186 (0.000) (0.000) (0.000) ( k-point: 5 -1.058 -1.025 -0.981 -0.972 -0.949 -0.944 -0.943 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.935 -0.916 -0.909 -0.907 -0.902 -0.900 -0.874 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.873 -0.873 -0.859 -0.846 -0.832 -0.816 -0.807 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.793 -0.789 -0.785 -0.782 -0.781 -0.780 -0.779 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.774 -0.762 -0.750 -0.739 -0.730 -0.728 -0.722 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.716 -0.711 -0.694 -0.668 -0.664 -0.652 -0.649 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.640 -0.635 -0.628 -0.618 -0.605 -0.600 -0.584 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.543 -0.543 -0.538 -0.502 -0.502 -0.500 -0.459 (1.001) (1.001) (1.014) (0.000) (0.000) (0.000) (0.000) -0.398 -0.318 -0.222 -0.112 -0.071 0.138 0.160 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.200 0.223 0.268 0.312 0.349 0.406 0.490 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) k-point: 6 -1.000 -0.985 -0.970 -0.957 -0.949 -0.940 -0.928 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.927 -0.918 -0.906 -0.892 -0.883 -0.883 -0.869 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.863 -0.862 -0.847 -0.844 -0.839 -0.824 -0.810 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.810 -0.797 -0.790 -0.778 -0.775 -0.761 -0.759 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.754 -0.753 -0.742 -0.731 -0.721 -0.700 -0.700 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.697 -0.682 -0.679 -0.674 -0.656 -0.643 -0.636 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.624 -0.615 -0.614 -0.597 -0.580 -0.576 -0.554 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.539 -0.535 -0.516 -0.502 -0.488 -0.448 -0.387 (1.011) (1.041) (0.104) (0.000) (0.000) (0.000) (0.000) -0.311 -0.221 -0.118 -0.062 0.000 0.020 0.070 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.079 0.197 0.216 0.258 0.309 (0.000) (0.000) (0.000) (0.000) (0.000) ( k-point: 7 -0.990 -0.988 -0.978 -0.976 -0.958 -0.955 -0.937 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.936 -0.913 -0.911 -0.889 -0.883 -0.877 -0.877 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.850 -0.840 -0.840 -0.836 -0.826 -0.813 -0.807 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.803 -0.793 -0.793 -0.767 -0.766 -0.762 -0.758 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.747 -0.744 -0.725 -0.718 -0.709 -0.698 -0.670 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.656 -0.649 -0.649 -0.644 -0.643 -0.615 -0.615 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.590 -0.589 -0.560 -0.558 -0.538 -0.537 -0.526 (1.000) (1.000) (1.000) (1.000) (1.019) (1.022) (0.901) -0.516 -0.506 -0.472 -0.425 -0.382 -0.344 -0.321 (0.090) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) -0.300 -0.292 -0.208 -0.207 -0.043 -0.025 0.009 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.024 (0.000) ( k-point: 8 -0.994 -0.975 -0.968 -0.963 -0.962 -0.949 -0.948 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.942 -0.920 -0.917 -0.912 -0.906 -0.897 -0.877 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.868 -0.850 -0.845 -0.838 -0.828 -0.823 -0.816 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.785 -0.762 -0.759 -0.747 -0.742 -0.742 -0.733 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.730 -0.718 -0.718 -0.710 -0.708 -0.699 -0.698 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.688 -0.680 -0.678 -0.646 -0.640 -0.611 -0.605 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.601 -0.597 -0.584 -0.556 -0.556 -0.536 -0.530 (1.000) (1.000) (1.000) (1.000) (1.000) (1.034) (1.070) -0.529 -0.502 -0.501 -0.479 -0.419 -0.355 -0.285 (1.046) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) -0.208 -0.122 -0.049 -0.026 0.078 0.163 0.197 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.286 0.309 0.364 0.395 (0.000) (0.000) (0.000) (0.000) ( k-point: 9 -1.002 -0.997 -0.990 -0.987 -0.972 -0.969 -0.969 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.966 -0.936 -0.934 -0.932 -0.930 -0.883 -0.878 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.870 -0.867 -0.836 -0.832 -0.797 -0.794 -0.772 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.772 -0.763 -0.757 -0.744 -0.739 -0.729 -0.728 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.719 -0.715 -0.711 -0.705 -0.684 -0.667 -0.650 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.647 -0.642 -0.636 -0.615 -0.613 -0.589 -0.586 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.556 -0.555 -0.540 -0.540 -0.526 -0.526 -0.496 (1.000) (1.000) (1.006) (1.007) (0.935) (0.931) (0.000) -0.481 -0.463 -0.409 -0.343 -0.280 -0.269 -0.219 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) -0.204 -0.159 -0.114 -0.089 -0.004 0.026 0.100 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.139 (0.000) ( k-point: 10 -1.027 -1.026 -1.008 -1.007 -1.001 -0.997 -0.983 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.981 -0.966 -0.963 -0.935 -0.934 -0.896 -0.895 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.887 -0.883 -0.836 -0.831 -0.787 -0.781 -0.776 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.776 -0.736 -0.731 -0.722 -0.722 -0.690 -0.685 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.677 -0.674 -0.658 -0.657 -0.656 -0.630 -0.630 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.621 -0.621 -0.581 -0.567 -0.566 -0.566 -0.561 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.555 -0.519 -0.518 -0.498 -0.498 -0.416 -0.414 (1.000) (0.234) (0.174) (0.000) (0.000) (0.000) (0.000) -0.407 -0.323 -0.238 -0.158 -0.081 -0.008 0.064 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.132 0.176 0.182 0.228 0.245 (0.000) (0.000) (0.000) (0.000) (0.000) ( MAX AND MIN OF CHARGE DENSITY 941.2993 0.0001 MAX AND MIN COMPLEX COMPONENT 0.34E-12 -0.38E-12 NUMBER OF UNCONVERGED POTENTIAL COMPONENTS: 1786 LARGEST POTENTIAL DIFFERENCE: 6.44475 WITH KINETIC ENERGY: 0.011417 ITERATION NUMBER 7 : --------------------- BAND ENERGY = -14.2467928806 -0.99684293 HXC CORRECTION = 6993.9796720609 974.77363271 ------------------------------------------------------- KINETIC ENERGY = 481.7366418364 10.36367579 IONIC ENERGY = -6921.6142288045 ************ NONLOCAL ENERGY = -568.3488779734 -13.55323888 HARTREE ENERGY = 3838.5004044961 966.75690548 EXCHANGE CORRELATION = -96.7237424639 -0.88706300 ------------------------------------------------------- ALPHA TERM = 102.2243847506 0.00000000 EWALD TERM = 2636.7574841220 0.00000000 SMEARING CORRECTION = -0.0004583461 -0.00111749 MAGNETIC CORRECTION = 0.0000000000 0.00000000 ------------------------------------------------------- NON-VARIATIONAL ETOT = -527.4681632098 -9.90119189 TOTAL ENERGY = -527.4683923828 -9.90175064 time for potential mixing 286.949073553085327 345 SCFLOOP # H*Psi AFTER ITERATION 7 290.563790678977966 SCFLOOP TIME BEFORE ITERATION 8 MAX AND MIN OF POTENTIAL 3.7291 -1.1375 MAX AND MIN COMPLEX COMPONENT 0.10E-14 -0.12E-14 after 3 iter., residual error = 0.789709E-02 after 3 iter., residual error = 0.910063E-02 after 3 iter., residual error = 0.952655E-02 after 3 iter., residual error = 0.893331E-02 after 3 iter., residual error = 0.110097E-01 after 3 iter., residual error = 0.123653E-01 after 3 iter., residual error = 0.127521E-01 after 3 iter., residual error = 0.163251E-01 after 3 iter., residual error = 0.162242E-01 after 3 iter., residual error = 0.232670E-01 The Fermi level (includes vxc(0)) is -0.56884288 Ry vxc0(1)= -0.62707889 Ry k-point: 1 -1.071 -1.066 -1.021 -1.002 -1.002 -1.002 -0.996 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.980 -0.953 -0.939 -0.932 -0.932 -0.910 -0.901 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.892 -0.881 -0.856 -0.842 -0.838 -0.836 -0.836 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.826 -0.797 -0.792 -0.790 -0.776 -0.776 -0.771 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.771 -0.761 -0.758 -0.749 -0.729 -0.728 -0.725 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.721 -0.700 -0.695 -0.693 -0.688 -0.681 -0.675 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.665 -0.648 -0.648 -0.642 -0.641 -0.635 -0.629 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.615 -0.595 -0.594 -0.588 -0.583 -0.553 -0.553 (1.000) (1.000) (1.000) (1.007) (1.054) (0.000) (0.000) -0.533 -0.489 -0.408 -0.340 -0.268 0.032 0.047 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.153 0.260 0.325 0.441 0.449 0.523 0.937 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) k-point: 2 -1.023 -1.020 -0.993 -0.991 -0.977 -0.955 -0.953 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.953 -0.934 -0.918 -0.895 -0.894 -0.890 -0.879 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.869 -0.868 -0.854 -0.846 -0.834 -0.834 -0.830 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.815 -0.809 -0.805 -0.799 -0.799 -0.783 -0.782 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.777 -0.766 -0.766 -0.744 -0.739 -0.733 -0.731 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.730 -0.730 -0.719 -0.714 -0.702 -0.696 -0.685 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.675 -0.672 -0.669 -0.650 -0.646 -0.639 -0.634 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.620 -0.613 -0.606 -0.582 -0.568 -0.546 -0.537 (1.000) (1.000) (1.000) (1.056) (0.285) (0.000) (0.000) -0.485 -0.400 -0.310 -0.227 -0.135 0.080 0.095 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.197 0.210 0.291 0.312 0.349 0.455 0.505 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) k-point: 3 -0.982 -0.982 -0.977 -0.977 -0.943 -0.942 -0.919 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.914 -0.903 -0.900 -0.889 -0.870 -0.862 -0.861 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.856 -0.853 -0.838 -0.838 -0.826 -0.825 -0.821 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.815 -0.796 -0.794 -0.790 -0.789 -0.779 -0.776 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.766 -0.757 -0.756 -0.751 -0.747 -0.742 -0.735 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.728 -0.720 -0.717 -0.713 -0.703 -0.695 -0.688 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.686 -0.679 -0.661 -0.653 -0.638 -0.629 -0.613 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.602 -0.598 -0.578 -0.561 -0.559 -0.543 -0.489 (1.000) (1.000) (1.077) (0.019) (0.009) (0.000) (0.000) -0.401 -0.301 -0.199 -0.104 -0.062 -0.051 0.048 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.063 0.147 0.200 0.214 0.246 0.261 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) ( k-point: 4 -0.983 -0.983 -0.981 -0.981 -0.934 -0.930 -0.922 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.914 -0.898 -0.883 -0.874 -0.866 -0.865 -0.860 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.858 -0.848 -0.838 -0.835 -0.825 -0.822 -0.814 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.812 -0.792 -0.789 -0.788 -0.783 -0.771 -0.767 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.764 -0.760 -0.751 -0.745 -0.743 -0.734 -0.721 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.720 -0.709 -0.698 -0.687 -0.679 -0.675 -0.660 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.641 -0.641 -0.627 -0.612 -0.589 -0.584 -0.570 (1.000) (1.000) (1.000) (1.000) (1.004) (1.033) (0.500) -0.564 -0.534 -0.532 -0.489 -0.486 -0.451 -0.433 (0.084) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) -0.375 -0.335 -0.305 -0.266 -0.199 -0.196 0.056 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.088 0.130 0.145 (0.000) (0.000) (0.000) ( k-point: 5 -0.980 -0.978 -0.949 -0.949 -0.943 -0.941 -0.934 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.914 -0.888 -0.885 -0.885 -0.882 -0.873 -0.873 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.867 -0.854 -0.851 -0.850 -0.850 -0.849 -0.833 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.832 -0.826 -0.817 -0.814 -0.812 -0.800 -0.799 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.788 -0.767 -0.765 -0.764 -0.750 -0.742 -0.742 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.731 -0.726 -0.716 -0.713 -0.709 -0.697 -0.686 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.683 -0.677 -0.674 -0.662 -0.661 -0.644 -0.629 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.616 -0.611 -0.589 -0.589 -0.538 -0.534 -0.480 (1.000) (1.000) (1.005) (1.005) (0.000) (0.000) (0.000) -0.410 -0.325 -0.235 -0.147 -0.050 0.123 0.141 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.233 0.259 0.280 0.325 0.374 0.421 0.489 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) k-point: 6 -0.951 -0.951 -0.942 -0.942 -0.916 -0.915 -0.909 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.907 -0.897 -0.894 -0.879 -0.873 -0.868 -0.868 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.861 -0.854 -0.849 -0.847 -0.845 -0.840 -0.824 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.819 -0.819 -0.809 -0.800 -0.798 -0.789 -0.784 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.774 -0.771 -0.768 -0.755 -0.754 -0.751 -0.740 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.739 -0.711 -0.703 -0.702 -0.698 -0.695 -0.682 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.661 -0.651 -0.649 -0.648 -0.636 -0.619 -0.613 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.585 -0.580 -0.578 -0.543 -0.528 -0.467 -0.398 (1.023) (1.081) (1.075) (0.000) (0.000) (0.000) (0.000) -0.318 -0.227 -0.130 -0.037 -0.002 0.004 0.081 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.087 0.187 0.213 0.244 0.304 (0.000) (0.000) (0.000) (0.000) (0.000) ( k-point: 7 -0.961 -0.961 -0.953 -0.953 -0.924 -0.924 -0.909 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.909 -0.905 -0.905 -0.888 -0.887 -0.876 -0.873 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.868 -0.861 -0.850 -0.849 -0.836 -0.834 -0.813 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.813 -0.805 -0.804 -0.784 -0.783 -0.775 -0.774 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.763 -0.756 -0.754 -0.753 -0.728 -0.727 -0.719 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.716 -0.710 -0.709 -0.694 -0.686 -0.667 -0.666 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.645 -0.633 -0.612 -0.599 -0.574 -0.567 -0.554 (1.000) (1.000) (1.000) (1.000) (0.903) (0.266) (0.000) -0.550 -0.490 -0.487 -0.431 -0.408 -0.355 -0.305 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) -0.271 -0.264 -0.232 -0.211 -0.147 -0.131 0.027 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.053 (0.000) ( k-point: 8 -0.957 -0.957 -0.940 -0.940 -0.932 -0.932 -0.932 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.931 -0.894 -0.888 -0.882 -0.881 -0.879 -0.876 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.868 -0.857 -0.848 -0.842 -0.842 -0.828 -0.827 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.820 -0.818 -0.813 -0.809 -0.790 -0.788 -0.783 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.783 -0.761 -0.739 -0.728 -0.716 -0.714 -0.707 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.707 -0.684 -0.680 -0.674 -0.658 -0.658 -0.655 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.635 -0.623 -0.619 -0.618 -0.616 -0.595 -0.588 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.007) -0.580 -0.563 -0.536 -0.499 -0.433 -0.364 -0.290 (1.080) (0.069) (0.000) (0.000) (0.000) (0.000) (0.000) -0.211 -0.124 -0.029 -0.001 0.068 0.169 0.241 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.280 0.307 0.380 0.398 (0.000) (0.000) (0.000) (0.000) ( k-point: 9 -0.977 -0.977 -0.956 -0.956 -0.954 -0.954 -0.949 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.948 -0.911 -0.909 -0.905 -0.903 -0.890 -0.889 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.882 -0.880 -0.853 -0.850 -0.846 -0.840 -0.824 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.824 -0.799 -0.799 -0.779 -0.770 -0.763 -0.760 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.737 -0.725 -0.716 -0.716 -0.700 -0.688 -0.679 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.676 -0.670 -0.668 -0.644 -0.642 -0.634 -0.628 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.612 -0.606 -0.595 -0.580 -0.567 -0.551 -0.546 (1.000) (1.000) (1.000) (1.080) (0.219) (0.000) (0.000) -0.538 -0.440 -0.423 -0.354 -0.292 -0.224 -0.214 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) -0.202 -0.154 -0.128 -0.092 -0.059 -0.016 0.112 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.126 (0.000) ( k-point: 10 -1.004 -1.004 -0.976 -0.976 -0.970 -0.970 -0.970 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.970 -0.940 -0.939 -0.914 -0.913 -0.910 -0.908 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.899 -0.898 -0.874 -0.869 -0.858 -0.855 -0.821 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.816 -0.778 -0.767 -0.767 -0.761 -0.723 -0.719 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.712 -0.696 -0.686 -0.683 -0.660 -0.651 -0.648 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.643 -0.625 -0.619 -0.616 -0.612 -0.592 -0.589 (1.000) (1.000) (1.000) (1.000) (1.000) (1.001) (1.005) -0.574 -0.569 -0.561 -0.553 -0.551 -0.521 -0.517 (0.875) (0.433) (0.029) (0.000) (0.000) (0.000) (0.000) -0.358 -0.322 -0.241 -0.164 -0.083 -0.004 0.070 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.151 0.204 0.244 0.283 0.284 (0.000) (0.000) (0.000) (0.000) (0.000) ( MAX AND MIN OF CHARGE DENSITY 995.6564 0.0001 MAX AND MIN COMPLEX COMPONENT 0.34E-12 -0.39E-12 NUMBER OF UNCONVERGED POTENTIAL COMPONENTS: 1120 LARGEST POTENTIAL DIFFERENCE: 3.72423 WITH KINETIC ENERGY: 0.011417 ITERATION NUMBER 8 : --------------------- BAND ENERGY = -16.1970525893 -1.95025971 HXC CORRECTION = 6186.0700913639 ************ ------------------------------------------------------- KINETIC ENERGY = 495.0104677467 13.27382591 IONIC ENERGY = -6110.8472689490 810.76695986 NONLOCAL ENERGY = -586.4303427508 -18.08146478 HARTREE ENERGY = 3008.4967355181 ************ EXCHANGE CORRELATION = -97.7826550273 -1.05891256 ------------------------------------------------------- ALPHA TERM = 102.2243847506 0.00000000 EWALD TERM = 2636.7574841220 0.00000000 SMEARING CORRECTION = -0.0004538141 0.00000453 MAGNETIC CORRECTION = 0.0000000000 0.00000000 ------------------------------------------------------- NON-VARIATIONAL ETOT = -552.5714214968 -25.10325829 TOTAL ENERGY = -552.5716484038 -25.10325602 time for potential mixing 318.845113277435303 385 SCFLOOP # H*Psi AFTER ITERATION 8 322.459829688072205 SCFLOOP TIME BEFORE ITERATION 9 MAX AND MIN OF POTENTIAL 3.8681 -1.1769 MAX AND MIN COMPLEX COMPONENT 0.12E-14 -0.13E-14 after 3 iter., residual error = 0.377809E-02 after 3 iter., residual error = 0.455847E-02 after 3 iter., residual error = 0.482174E-02 after 3 iter., residual error = 0.546327E-02 after 3 iter., residual error = 0.486816E-02 after 3 iter., residual error = 0.605504E-02 after 3 iter., residual error = 0.671704E-02 after 3 iter., residual error = 0.746049E-02 after 3 iter., residual error = 0.883305E-02 after 4 iter., residual error = 0.120158E-01 The Fermi level (includes vxc(0)) is -0.52698586 Ry vxc0(1)= -0.62252955 Ry k-point: 1 -1.152 -1.078 -1.055 -1.049 -1.024 -0.985 -0.979 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.971 -0.924 -0.919 -0.915 -0.909 -0.904 -0.896 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.855 -0.848 -0.848 -0.843 -0.838 -0.825 -0.812 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.796 -0.795 -0.794 -0.784 -0.765 -0.764 -0.758 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.739 -0.729 -0.720 -0.719 -0.711 -0.711 -0.687 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.674 -0.671 -0.664 -0.657 -0.641 -0.640 -0.636 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.615 -0.608 -0.607 -0.607 -0.605 -0.603 -0.579 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.557 -0.548 -0.522 -0.519 -0.504 -0.504 -0.504 (1.000) (1.002) (0.098) (0.018) (0.000) (0.000) (0.000) -0.499 -0.474 -0.410 -0.294 -0.273 0.045 0.064 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.169 0.246 0.299 0.399 0.441 0.507 0.852 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) k-point: 2 -1.104 -1.051 -1.024 -1.014 -1.000 -0.956 -0.948 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.944 -0.919 -0.898 -0.896 -0.891 -0.885 -0.877 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.865 -0.854 -0.834 -0.823 -0.823 -0.820 -0.806 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.805 -0.802 -0.792 -0.771 -0.770 -0.760 -0.749 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.746 -0.742 -0.739 -0.719 -0.700 -0.698 -0.693 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.689 -0.688 -0.688 -0.675 -0.661 -0.641 -0.639 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.628 -0.625 -0.619 -0.615 -0.607 -0.596 -0.592 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.569 -0.551 -0.534 -0.528 -0.520 -0.499 -0.496 (1.000) (1.000) (1.001) (0.452) (0.038) (0.000) (0.000) -0.468 -0.384 -0.304 -0.184 -0.148 0.091 0.110 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.159 0.217 0.249 0.305 0.354 0.451 0.497 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) k-point: 3 -1.054 -1.044 -1.000 -0.988 -0.961 -0.929 -0.925 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.923 -0.900 -0.887 -0.886 -0.874 -0.871 -0.864 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.853 -0.843 -0.822 -0.816 -0.808 -0.804 -0.797 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.789 -0.786 -0.786 -0.764 -0.756 -0.747 -0.742 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.731 -0.724 -0.718 -0.718 -0.709 -0.706 -0.697 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.680 -0.675 -0.664 -0.662 -0.657 -0.649 -0.637 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.636 -0.636 -0.617 -0.614 -0.601 -0.584 -0.562 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.548 -0.538 -0.534 -0.531 -0.506 -0.497 -0.468 (1.003) (1.080) (1.010) (0.827) (0.000) (0.000) (0.000) -0.387 -0.287 -0.185 -0.120 -0.034 -0.003 0.022 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.104 0.123 0.187 0.197 0.218 0.269 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) ( k-point: 4 -1.054 -1.054 -0.981 -0.975 -0.948 -0.931 -0.921 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.919 -0.904 -0.898 -0.878 -0.877 -0.853 -0.851 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.841 -0.834 -0.816 -0.812 -0.803 -0.798 -0.793 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.789 -0.766 -0.764 -0.757 -0.753 -0.729 -0.725 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.719 -0.716 -0.715 -0.711 -0.697 -0.693 -0.676 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.673 -0.668 -0.666 -0.647 -0.639 -0.630 -0.625 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.596 -0.584 -0.582 -0.571 -0.545 -0.539 -0.538 (1.000) (1.000) (1.000) (1.000) (1.011) (1.073) (1.082) -0.531 -0.527 -0.507 -0.474 -0.440 -0.421 -0.414 (0.840) (0.447) (0.000) (0.000) (0.000) (0.000) (0.000) -0.363 -0.362 -0.259 -0.258 -0.084 -0.084 0.019 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.084 0.115 0.167 (0.000) (0.000) (0.000) ( k-point: 5 -1.060 -1.012 -0.996 -0.991 -0.958 -0.953 -0.948 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.928 -0.919 -0.902 -0.880 -0.873 -0.873 -0.855 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.853 -0.847 -0.832 -0.830 -0.829 -0.813 -0.811 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.803 -0.779 -0.777 -0.770 -0.764 -0.763 -0.761 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.760 -0.738 -0.733 -0.728 -0.719 -0.705 -0.697 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.681 -0.675 -0.671 -0.671 -0.669 -0.665 -0.654 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.652 -0.630 -0.611 -0.611 -0.608 -0.607 -0.581 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.569 -0.565 -0.541 -0.509 -0.509 -0.507 -0.458 (1.000) (1.000) (1.055) (0.000) (0.000) (0.000) (0.000) -0.394 -0.309 -0.227 -0.109 -0.063 0.135 0.154 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.219 0.222 0.268 0.332 0.367 0.407 0.495 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) k-point: 6 -1.021 -1.012 -0.990 -0.982 -0.957 -0.935 -0.934 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.905 -0.902 -0.880 -0.879 -0.878 -0.868 -0.856 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.842 -0.839 -0.826 -0.825 -0.810 -0.803 -0.795 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.783 -0.774 -0.773 -0.758 -0.756 -0.756 -0.754 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.737 -0.736 -0.725 -0.714 -0.709 -0.705 -0.695 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.685 -0.675 -0.664 -0.651 -0.649 -0.640 -0.633 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.631 -0.628 -0.626 -0.595 -0.582 -0.577 -0.552 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.552 -0.545 -0.517 -0.513 -0.494 -0.444 -0.380 (1.000) (1.012) (0.009) (0.000) (0.000) (0.000) (0.000) -0.304 -0.214 -0.118 -0.067 0.001 0.051 0.077 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.093 0.193 0.215 0.249 0.299 (0.000) (0.000) (0.000) (0.000) (0.000) ( k-point: 7 -1.031 -1.030 -0.992 -0.988 -0.962 -0.950 -0.910 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.904 -0.894 -0.894 -0.883 -0.879 -0.864 -0.853 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.834 -0.828 -0.821 -0.816 -0.810 -0.796 -0.796 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.788 -0.770 -0.767 -0.753 -0.752 -0.743 -0.734 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.728 -0.726 -0.708 -0.708 -0.696 -0.690 -0.684 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.673 -0.657 -0.657 -0.638 -0.637 -0.632 -0.631 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.577 -0.574 -0.557 -0.554 -0.546 -0.539 -0.522 (1.000) (1.000) (1.000) (1.000) (1.008) (1.069) (0.093) -0.522 -0.517 -0.451 -0.406 -0.373 -0.336 -0.332 (0.084) (0.008) (0.000) (0.000) (0.000) (0.000) (0.000) -0.277 -0.260 -0.191 -0.189 -0.050 -0.040 0.001 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.018 (0.000) ( k-point: 8 -1.020 -1.014 -1.013 -1.007 -0.952 -0.941 -0.927 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.922 -0.901 -0.895 -0.873 -0.873 -0.857 -0.854 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.853 -0.830 -0.826 -0.806 -0.791 -0.787 -0.787 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.785 -0.785 -0.772 -0.765 -0.761 -0.741 -0.725 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.722 -0.722 -0.710 -0.709 -0.705 -0.686 -0.684 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.655 -0.653 -0.641 -0.635 -0.629 -0.604 -0.604 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.593 -0.582 -0.582 -0.561 -0.560 -0.557 -0.557 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.534 -0.509 -0.509 -0.476 -0.412 -0.346 -0.276 (0.993) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) -0.199 -0.112 -0.033 -0.021 0.083 0.169 0.202 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.297 0.301 0.372 0.385 (0.000) (0.000) (0.000) (0.000) ( k-point: 9 -1.035 -1.034 -1.033 -1.031 -0.958 -0.955 -0.942 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.941 -0.899 -0.897 -0.890 -0.890 -0.858 -0.853 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.833 -0.832 -0.827 -0.816 -0.797 -0.797 -0.784 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.777 -0.774 -0.772 -0.766 -0.756 -0.720 -0.718 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.710 -0.706 -0.697 -0.696 -0.662 -0.661 -0.654 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.653 -0.621 -0.616 -0.586 -0.586 -0.571 -0.571 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.570 -0.570 -0.551 -0.550 -0.518 -0.515 -0.505 (1.000) (1.000) (1.000) (1.001) (0.011) (0.003) (0.000) -0.500 -0.469 -0.386 -0.329 -0.272 -0.264 -0.209 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) -0.167 -0.144 -0.099 -0.078 -0.009 0.029 0.102 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.112 (0.000) ( k-point: 10 -1.062 -1.061 -1.048 -1.047 -0.970 -0.970 -0.963 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.961 -0.918 -0.917 -0.906 -0.904 -0.864 -0.859 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.854 -0.854 -0.813 -0.810 -0.799 -0.799 -0.782 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.771 -0.768 -0.767 -0.736 -0.725 -0.705 -0.698 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.694 -0.680 -0.679 -0.661 -0.625 -0.623 -0.615 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.583 -0.579 -0.568 -0.566 -0.541 -0.541 -0.540 (1.000) (1.000) (1.000) (1.000) (1.044) (1.052) (1.060) -0.540 -0.530 -0.529 -0.485 -0.479 -0.458 -0.457 (1.067) (0.660) (0.624) (0.000) (0.000) (0.000) (0.000) -0.396 -0.295 -0.223 -0.146 -0.070 0.004 0.079 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.134 0.177 0.207 0.243 0.281 (0.000) (0.000) (0.000) (0.000) (0.000) ( MAX AND MIN OF CHARGE DENSITY 972.5731 0.0001 MAX AND MIN COMPLEX COMPONENT 0.35E-12 -0.37E-12 NUMBER OF UNCONVERGED POTENTIAL COMPONENTS: 1244 LARGEST POTENTIAL DIFFERENCE: 4.41423 WITH KINETIC ENERGY: 0.011417 ITERATION NUMBER 9 : --------------------- BAND ENERGY = -14.4023346699 1.79471792 HXC CORRECTION = 6806.4939057138 620.42381435 ------------------------------------------------------- KINETIC ENERGY = 485.7961095115 -9.21435824 IONIC ENERGY = -6732.5933009133 ************ NONLOCAL ENERGY = -574.0990489819 12.33129377 HARTREE ENERGY = 3631.1776117039 622.68087619 EXCHANGE CORRELATION = -96.8886486972 0.89400633 ------------------------------------------------------- ALPHA TERM = 102.2243847506 0.00000000 EWALD TERM = 2636.7574841220 0.00000000 SMEARING CORRECTION = 0.0002953405 0.00074915 MAGNETIC CORRECTION = 0.0000000000 0.00000000 ------------------------------------------------------- NON-VARIATIONAL ETOT = -547.6252608342 4.94616066 TOTAL ENERGY = -547.6251131639 4.94653524 time for potential mixing 351.328130722045898 426 SCFLOOP # H*Psi AFTER ITERATION 9 354.942852735519409 SCFLOOP TIME BEFORE ITERATION 10 MAX AND MIN OF POTENTIAL 4.0299 -1.2317 MAX AND MIN COMPLEX COMPONENT 0.11E-14 -0.12E-14 after 3 iter., residual error = 0.677590E-03 after 3 iter., residual error = 0.118432E-02 after 3 iter., residual error = 0.170430E-02 after 4 iter., residual error = 0.644801E-03 after 3 iter., residual error = 0.124650E-02 after 4 iter., residual error = 0.376414E-03 after 4 iter., residual error = 0.484992E-03 after 4 iter., residual error = 0.502147E-03 after 4 iter., residual error = 0.423896E-03 after 6 iter., residual error = 0.160366E-01 The Fermi level (includes vxc(0)) is -0.47816317 Ry vxc0(1)= -0.62868076 Ry k-point: 1 -1.203 -1.134 -1.114 -1.095 -1.060 -1.046 -1.007 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.991 -0.977 -0.963 -0.952 -0.949 -0.918 -0.915 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.908 -0.884 -0.875 -0.866 -0.863 -0.846 -0.840 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.825 -0.803 -0.802 -0.800 -0.794 -0.779 -0.769 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.763 -0.762 -0.736 -0.730 -0.721 -0.707 -0.690 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.684 -0.682 -0.657 -0.649 -0.649 -0.637 -0.636 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.628 -0.592 -0.573 -0.572 -0.565 -0.548 -0.534 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.521 -0.520 -0.471 -0.465 -0.463 -0.436 -0.436 (1.000) (1.000) (0.040) (0.001) (0.000) (0.000) (0.000) -0.419 -0.406 -0.406 -0.274 -0.261 0.045 0.067 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.169 0.211 0.299 0.356 0.435 0.482 0.793 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) k-point: 2 -1.157 -1.112 -1.078 -1.067 -1.048 -1.000 -0.987 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.985 -0.968 -0.952 -0.947 -0.920 -0.916 -0.907 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.897 -0.892 -0.870 -0.863 -0.863 -0.860 -0.823 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.821 -0.808 -0.796 -0.795 -0.790 -0.782 -0.762 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.760 -0.757 -0.739 -0.722 -0.718 -0.718 -0.692 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.686 -0.679 -0.674 -0.662 -0.658 -0.637 -0.619 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.617 -0.585 -0.575 -0.566 -0.554 -0.553 -0.550 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.539 -0.509 -0.496 -0.474 -0.443 -0.437 -0.424 (1.000) (1.000) (1.014) (0.135) (0.000) (0.000) (0.000) -0.422 -0.377 -0.310 -0.168 -0.143 0.091 0.107 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.120 0.208 0.216 0.284 0.351 0.438 0.494 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) k-point: 3 -1.112 -1.106 -1.059 -1.036 -1.017 -0.989 -0.968 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.956 -0.950 -0.949 -0.934 -0.917 -0.903 -0.897 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.878 -0.876 -0.871 -0.854 -0.835 -0.831 -0.815 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.815 -0.807 -0.793 -0.773 -0.773 -0.763 -0.756 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.753 -0.737 -0.729 -0.714 -0.709 -0.708 -0.694 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.672 -0.672 -0.668 -0.649 -0.643 -0.611 -0.604 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.603 -0.585 -0.576 -0.574 -0.566 -0.541 -0.534 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.510 -0.484 -0.474 -0.463 -0.445 -0.428 -0.427 (1.000) (0.953) (0.099) (0.000) (0.000) (0.000) (0.000) -0.382 -0.288 -0.187 -0.156 -0.040 -0.018 0.015 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.084 0.111 0.175 0.192 0.212 0.268 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) ( k-point: 4 -1.115 -1.114 -1.038 -1.027 -1.005 -0.995 -0.963 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.959 -0.956 -0.955 -0.914 -0.910 -0.894 -0.885 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.874 -0.874 -0.847 -0.838 -0.824 -0.822 -0.802 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.797 -0.787 -0.783 -0.774 -0.771 -0.740 -0.738 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.724 -0.718 -0.712 -0.705 -0.686 -0.684 -0.665 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.662 -0.644 -0.632 -0.617 -0.614 -0.612 -0.600 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.587 -0.566 -0.555 -0.543 -0.524 -0.519 -0.507 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.490 -0.464 -0.451 -0.441 -0.441 -0.389 -0.382 (1.073) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) -0.361 -0.358 -0.243 -0.241 -0.061 -0.033 -0.026 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.060 0.092 0.145 (0.000) (0.000) (0.000) ( k-point: 5 -1.113 -1.074 -1.062 -1.039 -1.015 -1.009 -1.008 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.983 -0.957 -0.931 -0.918 -0.916 -0.911 -0.910 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.891 -0.879 -0.879 -0.874 -0.846 -0.841 -0.825 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.824 -0.814 -0.791 -0.788 -0.784 -0.777 -0.776 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.761 -0.732 -0.728 -0.719 -0.719 -0.701 -0.696 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.693 -0.684 -0.680 -0.678 -0.653 -0.604 -0.598 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.598 -0.591 -0.578 -0.577 -0.572 -0.552 -0.551 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.514 -0.498 -0.497 -0.466 -0.448 -0.448 -0.428 (1.000) (1.005) (1.007) (0.002) (0.000) (0.000) (0.000) -0.384 -0.303 -0.231 -0.095 -0.061 0.132 0.152 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.175 0.188 0.260 0.312 0.338 0.409 0.484 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) k-point: 6 -1.080 -1.074 -1.053 -1.041 -1.015 -0.992 -0.989 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.956 -0.949 -0.937 -0.918 -0.915 -0.901 -0.893 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.882 -0.877 -0.863 -0.845 -0.827 -0.826 -0.817 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.813 -0.804 -0.803 -0.775 -0.773 -0.758 -0.751 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.737 -0.732 -0.720 -0.720 -0.700 -0.699 -0.698 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.675 -0.661 -0.649 -0.647 -0.640 -0.619 -0.593 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.584 -0.570 -0.563 -0.563 -0.533 -0.526 -0.523 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.495 -0.491 -0.483 -0.455 -0.443 -0.422 -0.370 (1.021) (1.067) (0.839) (0.000) (0.000) (0.000) (0.000) -0.300 -0.212 -0.121 -0.115 0.005 0.032 0.069 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.083 0.206 0.212 0.246 0.283 (0.000) (0.000) (0.000) (0.000) (0.000) ( k-point: 7 -1.094 -1.092 -1.051 -1.049 -1.017 -1.005 -0.959 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.958 -0.947 -0.941 -0.917 -0.914 -0.899 -0.892 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.867 -0.865 -0.856 -0.842 -0.820 -0.819 -0.814 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.812 -0.785 -0.774 -0.769 -0.766 -0.735 -0.731 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.728 -0.721 -0.708 -0.707 -0.688 -0.687 -0.662 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.660 -0.640 -0.634 -0.613 -0.612 -0.579 -0.566 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.564 -0.547 -0.543 -0.511 -0.499 -0.486 -0.485 (1.000) (1.000) (1.000) (1.000) (1.003) (1.040) (0.998) -0.480 -0.469 -0.456 -0.406 -0.391 -0.343 -0.323 (0.550) (0.014) (0.000) (0.000) (0.000) (0.000) (0.000) -0.265 -0.263 -0.172 -0.169 -0.059 -0.033 0.005 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.015 (0.000) ( k-point: 8 -1.080 -1.078 -1.075 -1.070 -1.007 -0.995 -0.972 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.971 -0.956 -0.934 -0.908 -0.901 -0.891 -0.889 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.883 -0.869 -0.855 -0.843 -0.840 -0.815 -0.792 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.790 -0.789 -0.786 -0.760 -0.759 -0.757 -0.742 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.737 -0.721 -0.698 -0.686 -0.686 -0.680 -0.662 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.661 -0.659 -0.657 -0.656 -0.618 -0.574 -0.554 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.553 -0.536 -0.536 -0.521 -0.508 -0.508 -0.484 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (0.927) -0.483 -0.467 -0.445 -0.444 -0.408 -0.343 -0.273 (0.877) (0.004) (0.000) (0.000) (0.000) (0.000) (0.000) -0.198 -0.112 -0.080 -0.024 0.077 0.157 0.166 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.287 0.294 0.337 0.359 (0.000) (0.000) (0.000) (0.000) ( k-point: 9 -1.097 -1.096 -1.095 -1.094 -1.010 -1.007 -0.988 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.988 -0.934 -0.933 -0.917 -0.915 -0.892 -0.886 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.876 -0.865 -0.848 -0.843 -0.809 -0.806 -0.800 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.795 -0.774 -0.773 -0.759 -0.757 -0.728 -0.722 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.697 -0.695 -0.686 -0.684 -0.679 -0.677 -0.669 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.669 -0.624 -0.619 -0.571 -0.563 -0.544 -0.537 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.508 -0.506 -0.505 -0.483 -0.482 -0.477 -0.477 (1.000) (1.000) (1.000) (0.898) (0.774) (0.296) (0.290) -0.438 -0.425 -0.392 -0.329 -0.316 -0.266 -0.215 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) -0.181 -0.143 -0.089 -0.065 -0.006 0.026 0.103 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.108 (0.000) ( k-point: 10 -1.123 -1.123 -1.110 -1.110 -1.015 -1.014 -1.012 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -1.011 -0.940 -0.940 -0.939 -0.938 -0.892 -0.887 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.852 -0.852 -0.824 -0.822 -0.821 -0.811 -0.782 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.777 -0.777 -0.775 -0.740 -0.739 -0.712 -0.711 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.697 -0.693 -0.682 -0.664 -0.651 -0.635 -0.634 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.633 -0.580 -0.541 -0.530 -0.526 -0.510 -0.501 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.001) -0.501 -0.468 -0.454 -0.453 -0.453 -0.427 -0.368 (1.001) (0.005) (0.000) (0.000) (0.000) (0.000) (0.000) -0.357 -0.311 -0.228 -0.149 -0.073 -0.003 0.072 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.080 0.157 0.157 0.217 0.224 (0.000) (0.000) (0.000) (0.000) (0.000) ( MAX AND MIN OF CHARGE DENSITY 992.0739 0.0000 MAX AND MIN COMPLEX COMPONENT 0.34E-12 -0.37E-12 NUMBER OF UNCONVERGED POTENTIAL COMPONENTS: 1878 LARGEST POTENTIAL DIFFERENCE: 7.87703 WITH KINETIC ENERGY: 0.011417 ITERATION NUMBER 10 : --------------------- BAND ENERGY = -14.8319169922 -0.42958232 HXC CORRECTION = 7096.1119050744 289.61799936 ------------------------------------------------------- KINETIC ENERGY = 480.5973054098 -5.19880410 IONIC ENERGY = -7024.8319552195 ************ NONLOCAL ENERGY = -566.7091722569 7.38987672 HARTREE ENERGY = 3966.3546456120 335.17703391 EXCHANGE CORRELATION = -96.7098260108 0.17882269 ------------------------------------------------------- ALPHA TERM = 102.2243847506 0.00000000 EWALD TERM = 2636.7574841220 0.00000000 SMEARING CORRECTION = -0.0006228707 -0.00091821 MAGNETIC CORRECTION = 0.0000000000 0.00000000 ------------------------------------------------------- NON-VARIATIONAL ETOT = -502.3174450282 45.30781581 TOTAL ENERGY = -502.3177564635 45.30735670 time for potential mixing 389.058019518852234 474 SCFLOOP # H*Psi AFTER ITERATION 10 392.672743201255798 SCFLOOP TIME BEFORE ITERATION 11 MAX AND MIN OF POTENTIAL 4.0612 -1.2881 MAX AND MIN COMPLEX COMPONENT 0.13E-14 -0.13E-14 after 3 iter., residual error = 0.513247E-03 after 3 iter., residual error = 0.597355E-03 after 3 iter., residual error = 0.757757E-03 after 3 iter., residual error = 0.126412E-02 after 3 iter., residual error = 0.709154E-03 after 3 iter., residual error = 0.691365E-03 after 3 iter., residual error = 0.830142E-03 after 3 iter., residual error = 0.979862E-03 after 3 iter., residual error = 0.924706E-03 after 6 iter., residual error = 0.566689E-02 The Fermi level (includes vxc(0)) is -0.46441012 Ry vxc0(1)= -0.63071451 Ry k-point: 1 -1.241 -1.193 -1.181 -1.110 -1.101 -1.082 -1.044 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -1.030 -1.007 -0.978 -0.963 -0.955 -0.954 -0.942 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.940 -0.918 -0.907 -0.905 -0.881 -0.844 -0.843 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.842 -0.806 -0.806 -0.794 -0.792 -0.789 -0.772 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.740 -0.740 -0.734 -0.724 -0.722 -0.699 -0.673 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.671 -0.671 -0.643 -0.633 -0.633 -0.615 -0.610 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.609 -0.572 -0.551 -0.550 -0.549 -0.532 -0.525 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.497 -0.494 -0.463 -0.453 -0.448 -0.420 -0.420 (1.000) (1.000) (0.299) (0.004) (0.000) (0.000) (0.000) -0.419 -0.389 -0.389 -0.268 -0.255 0.040 0.061 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.162 0.192 0.294 0.329 0.420 0.474 0.749 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) k-point: 2 -1.197 -1.175 -1.143 -1.099 -1.094 -1.045 -1.042 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -1.029 -1.003 -0.984 -0.956 -0.954 -0.930 -0.926 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.917 -0.916 -0.904 -0.901 -0.857 -0.856 -0.830 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.805 -0.805 -0.801 -0.795 -0.784 -0.775 -0.757 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.748 -0.743 -0.741 -0.722 -0.698 -0.698 -0.676 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.669 -0.661 -0.653 -0.643 -0.636 -0.623 -0.604 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.601 -0.569 -0.553 -0.546 -0.537 -0.537 -0.531 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.520 -0.495 -0.484 -0.470 -0.428 -0.422 -0.406 (1.000) (1.000) (1.007) (0.917) (0.000) (0.000) (0.000) -0.404 -0.370 -0.314 -0.162 -0.138 0.078 0.090 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.110 0.200 0.211 0.271 0.345 0.442 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) ( k-point: 3 -1.168 -1.168 -1.121 -1.070 -1.069 -1.058 -1.032 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -1.014 -0.974 -0.971 -0.947 -0.942 -0.935 -0.920 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.914 -0.900 -0.860 -0.860 -0.829 -0.827 -0.818 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.804 -0.804 -0.793 -0.774 -0.773 -0.768 -0.743 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.741 -0.721 -0.715 -0.703 -0.686 -0.686 -0.676 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.656 -0.654 -0.652 -0.632 -0.626 -0.596 -0.587 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.586 -0.564 -0.558 -0.558 -0.550 -0.522 -0.517 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.498 -0.469 -0.461 -0.449 -0.433 -0.412 -0.410 (1.000) (0.822) (0.147) (0.000) (0.000) (0.000) (0.000) -0.379 -0.290 -0.191 -0.183 -0.049 -0.031 0.015 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.068 0.118 0.178 0.186 0.205 0.268 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) ( k-point: 4 -1.177 -1.175 -1.102 -1.081 -1.058 -1.057 -1.018 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -1.017 -0.973 -0.968 -0.935 -0.926 -0.925 -0.917 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.886 -0.881 -0.840 -0.837 -0.817 -0.812 -0.806 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.805 -0.787 -0.783 -0.764 -0.762 -0.739 -0.726 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.722 -0.706 -0.692 -0.690 -0.667 -0.666 -0.656 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.644 -0.643 -0.622 -0.601 -0.598 -0.597 -0.586 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.573 -0.554 -0.537 -0.529 -0.507 -0.502 -0.494 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.490 -0.452 -0.449 -0.427 -0.426 -0.379 -0.369 (1.000) (0.002) (0.000) (0.000) (0.000) (0.000) (0.000) -0.346 -0.344 -0.228 -0.226 -0.103 -0.029 -0.026 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.055 0.082 0.100 (0.000) (0.000) (0.000) ( k-point: 5 -1.155 -1.137 -1.132 -1.080 -1.078 -1.071 -1.063 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -1.031 -0.990 -0.977 -0.954 -0.931 -0.927 -0.914 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.907 -0.906 -0.894 -0.888 -0.831 -0.829 -0.827 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.806 -0.798 -0.798 -0.792 -0.779 -0.777 -0.774 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.761 -0.714 -0.712 -0.697 -0.697 -0.687 -0.683 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.682 -0.661 -0.659 -0.658 -0.644 -0.591 -0.579 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.579 -0.573 -0.561 -0.560 -0.560 -0.535 -0.535 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.505 -0.485 -0.484 -0.456 -0.430 -0.430 -0.416 (1.000) (1.004) (1.005) (0.017) (0.000) (0.000) (0.000) -0.378 -0.297 -0.234 -0.091 -0.058 0.117 0.142 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.145 0.164 0.254 0.308 0.334 0.411 0.479 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) k-point: 6 -1.140 -1.138 -1.118 -1.097 -1.072 -1.051 -1.045 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -1.000 -0.996 -0.989 -0.936 -0.919 -0.907 -0.903 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.893 -0.887 -0.871 -0.865 -0.837 -0.819 -0.811 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.810 -0.785 -0.784 -0.771 -0.767 -0.751 -0.746 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.741 -0.718 -0.702 -0.701 -0.688 -0.678 -0.678 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.660 -0.646 -0.630 -0.629 -0.625 -0.603 -0.576 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.566 -0.559 -0.548 -0.548 -0.521 -0.505 -0.504 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.483 -0.479 -0.472 -0.441 -0.427 -0.410 -0.362 (1.010) (1.048) (1.019) (0.000) (0.000) (0.000) (0.000) -0.297 -0.210 -0.151 -0.123 0.005 0.029 0.068 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.091 0.201 0.213 0.242 0.273 (0.000) (0.000) (0.000) (0.000) (0.000) ( k-point: 7 -1.159 -1.156 -1.113 -1.110 -1.069 -1.058 -1.011 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -1.003 -0.994 -0.988 -0.915 -0.908 -0.907 -0.903 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.879 -0.872 -0.867 -0.859 -0.827 -0.818 -0.795 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.794 -0.781 -0.779 -0.755 -0.750 -0.737 -0.724 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.718 -0.717 -0.689 -0.689 -0.673 -0.673 -0.648 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.640 -0.629 -0.618 -0.595 -0.593 -0.587 -0.552 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.551 -0.531 -0.528 -0.503 -0.480 -0.469 -0.467 (1.000) (1.000) (1.000) (1.000) (1.027) (0.819) (0.691) -0.466 -0.456 -0.452 -0.415 -0.399 -0.331 -0.313 (0.588) (0.019) (0.001) (0.000) (0.000) (0.000) (0.000) -0.252 -0.251 -0.160 -0.155 -0.077 -0.056 0.009 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.016 (0.000) ( k-point: 8 -1.144 -1.142 -1.139 -1.134 -1.057 -1.043 -1.013 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -1.009 -1.007 -0.945 -0.925 -0.910 -0.905 -0.903 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.895 -0.882 -0.877 -0.876 -0.832 -0.803 -0.777 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.776 -0.771 -0.768 -0.768 -0.758 -0.757 -0.755 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.736 -0.707 -0.687 -0.664 -0.664 -0.664 -0.647 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.644 -0.641 -0.638 -0.638 -0.611 -0.569 -0.528 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.527 -0.517 -0.513 -0.513 -0.495 -0.495 -0.472 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.021) -0.470 -0.462 -0.426 -0.425 -0.404 -0.339 -0.269 (0.959) (0.218) (0.000) (0.000) (0.000) (0.000) (0.000) -0.195 -0.112 -0.109 -0.024 0.060 0.124 0.164 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.275 0.284 0.319 0.335 (0.000) (0.000) (0.000) (0.000) ( k-point: 9 -1.162 -1.160 -1.158 -1.157 -1.053 -1.048 -1.016 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -1.016 -0.968 -0.947 -0.920 -0.915 -0.905 -0.899 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.889 -0.888 -0.881 -0.870 -0.802 -0.795 -0.788 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.786 -0.778 -0.776 -0.762 -0.761 -0.724 -0.721 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.687 -0.684 -0.678 -0.671 -0.664 -0.664 -0.646 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.646 -0.611 -0.601 -0.565 -0.544 -0.526 -0.516 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.508 -0.490 -0.489 -0.467 -0.466 -0.458 -0.457 (1.000) (1.000) (1.000) (0.701) (0.597) (0.044) (0.028) -0.429 -0.411 -0.389 -0.346 -0.323 -0.261 -0.214 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) -0.175 -0.136 -0.082 -0.057 -0.011 0.022 0.101 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.104 (0.000) ( k-point: 10 -1.185 -1.185 -1.175 -1.175 -1.054 -1.051 -1.034 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -1.034 -0.942 -0.941 -0.922 -0.922 -0.898 -0.894 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.890 -0.889 -0.867 -0.856 -0.814 -0.814 -0.803 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.791 -0.779 -0.774 -0.741 -0.741 -0.703 -0.703 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.684 -0.683 -0.671 -0.666 -0.649 -0.648 -0.613 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.613 -0.554 -0.533 -0.519 -0.512 -0.493 -0.475 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.082) -0.475 -0.464 -0.449 -0.443 -0.437 -0.427 -0.368 (1.082) (0.335) (0.000) (0.000) (0.000) (0.000) (0.000) -0.343 -0.311 -0.225 -0.150 -0.073 -0.010 0.033 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.069 0.127 0.152 0.213 0.216 (0.000) (0.000) (0.000) (0.000) (0.000) ( MAX AND MIN OF CHARGE DENSITY 1015.4564 0.0000 MAX AND MIN COMPLEX COMPONENT 0.34E-12 -0.37E-12 NUMBER OF UNCONVERGED POTENTIAL COMPONENTS: 1878 LARGEST POTENTIAL DIFFERENCE: 8.18636 WITH KINETIC ENERGY: 0.011417 ITERATION NUMBER 11 : --------------------- BAND ENERGY = -15.1335348116 -0.30161782 HXC CORRECTION = 7111.7794316356 15.66752656 ------------------------------------------------------- KINETIC ENERGY = 479.4438370870 -1.15346832 IONIC ENERGY = -7041.2158259245 -16.38387071 NONLOCAL ENERGY = -565.1409776098 1.56819465 HARTREE ENERGY = 3990.3217124572 23.96706685 EXCHANGE CORRELATION = -96.5998199057 0.11000611 ------------------------------------------------------- ALPHA TERM = 102.2243847506 0.00000000 EWALD TERM = 2636.7574841220 0.00000000 SMEARING CORRECTION = -0.0004282948 0.00019458 MAGNETIC CORRECTION = 0.0000000000 0.00000000 ------------------------------------------------------- NON-VARIATIONAL ETOT = -494.2094191706 8.10802586 TOTAL ENERGY = -494.2096333180 8.10812315 time for potential mixing 422.790022611618042 517 SCFLOOP # H*Psi AFTER ITERATION 11 426.404743552207947 SCFLOOP TIME BEFORE ITERATION 12 MAX AND MIN OF POTENTIAL 3.9517 -1.2493 MAX AND MIN COMPLEX COMPONENT 0.96E-15 -0.11E-14 after 3 iter., residual error = 0.498966E-03 after 3 iter., residual error = 0.639648E-03 after 3 iter., residual error = 0.722241E-03 after 3 iter., residual error = 0.807578E-03 after 3 iter., residual error = 0.644901E-03 after 3 iter., residual error = 0.804651E-03 after 3 iter., residual error = 0.938096E-03 after 3 iter., residual error = 0.880862E-03 after 3 iter., residual error = 0.117642E-02 after 4 iter., residual error = 0.164832E-02 The Fermi level (includes vxc(0)) is -0.50837093 Ry vxc0(1)= -0.63396378 Ry k-point: 1 -1.222 -1.159 -1.146 -1.095 -1.075 -1.065 -1.006 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -1.002 -0.994 -0.984 -0.948 -0.945 -0.932 -0.925 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.922 -0.903 -0.902 -0.868 -0.865 -0.861 -0.860 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.833 -0.821 -0.819 -0.797 -0.790 -0.790 -0.783 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.773 -0.767 -0.730 -0.722 -0.716 -0.703 -0.697 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.695 -0.682 -0.680 -0.678 -0.653 -0.644 -0.637 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.621 -0.603 -0.593 -0.592 -0.587 -0.578 -0.560 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.557 -0.555 -0.495 -0.493 -0.477 -0.473 -0.473 (1.000) (1.000) (0.001) (0.000) (0.000) (0.000) (0.000) -0.452 -0.449 -0.424 -0.281 -0.268 0.042 0.065 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.164 0.202 0.295 0.329 0.408 0.467 0.716 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) k-point: 2 -1.177 -1.141 -1.107 -1.076 -1.065 -1.017 -1.005 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.997 -0.980 -0.957 -0.956 -0.945 -0.913 -0.911 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.899 -0.894 -0.891 -0.886 -0.869 -0.867 -0.822 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.821 -0.811 -0.803 -0.802 -0.787 -0.782 -0.773 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.769 -0.752 -0.739 -0.733 -0.729 -0.720 -0.701 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.695 -0.688 -0.682 -0.658 -0.656 -0.654 -0.645 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.636 -0.608 -0.598 -0.586 -0.584 -0.584 -0.579 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.565 -0.536 -0.519 -0.495 -0.481 -0.472 -0.464 (1.000) (1.000) (1.083) (0.001) (0.000) (0.000) (0.000) -0.458 -0.383 -0.317 -0.176 -0.150 0.080 0.091 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.112 0.205 0.210 0.265 0.343 0.413 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) ( k-point: 3 -1.138 -1.134 -1.083 -1.046 -1.038 -1.016 -0.992 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.977 -0.952 -0.951 -0.937 -0.929 -0.914 -0.902 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.884 -0.882 -0.877 -0.873 -0.834 -0.832 -0.812 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.802 -0.802 -0.793 -0.784 -0.783 -0.768 -0.765 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.759 -0.742 -0.734 -0.724 -0.723 -0.716 -0.698 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.680 -0.679 -0.675 -0.660 -0.649 -0.636 -0.636 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.622 -0.610 -0.597 -0.596 -0.590 -0.564 -0.553 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.534 -0.517 -0.506 -0.501 -0.475 -0.467 -0.460 (1.000) (1.054) (0.202) (0.025) (0.000) (0.000) (0.000) -0.392 -0.296 -0.194 -0.177 -0.048 -0.035 0.006 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.052 0.096 0.160 0.183 0.204 0.253 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) ( k-point: 4 -1.142 -1.140 -1.064 -1.046 -1.024 -1.020 -0.985 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.983 -0.954 -0.952 -0.917 -0.911 -0.908 -0.895 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.877 -0.874 -0.852 -0.844 -0.825 -0.818 -0.804 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.800 -0.783 -0.783 -0.780 -0.779 -0.748 -0.745 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.737 -0.734 -0.729 -0.713 -0.691 -0.689 -0.677 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.677 -0.663 -0.653 -0.642 -0.639 -0.638 -0.624 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.599 -0.579 -0.576 -0.562 -0.537 -0.532 -0.528 (1.000) (1.000) (1.000) (1.000) (1.000) (1.001) (1.006) -0.516 -0.489 -0.481 -0.474 -0.469 -0.411 -0.406 (1.027) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) -0.376 -0.367 -0.255 -0.254 -0.095 -0.045 -0.040 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.046 0.060 0.081 (0.000) (0.000) (0.000) ( k-point: 5 -1.133 -1.100 -1.094 -1.052 -1.040 -1.037 -1.028 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.998 -0.968 -0.944 -0.930 -0.916 -0.915 -0.902 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.900 -0.900 -0.879 -0.873 -0.848 -0.845 -0.820 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.819 -0.810 -0.794 -0.788 -0.787 -0.775 -0.774 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.759 -0.753 -0.752 -0.747 -0.746 -0.701 -0.697 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.697 -0.693 -0.680 -0.669 -0.661 -0.635 -0.628 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.628 -0.621 -0.600 -0.599 -0.586 -0.582 -0.581 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.534 -0.529 -0.529 -0.494 -0.484 -0.483 -0.452 (1.000) (1.004) (1.004) (0.000) (0.000) (0.000) (0.000) -0.400 -0.310 -0.238 -0.104 -0.069 0.124 0.143 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.145 0.168 0.252 0.299 0.325 0.399 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) ( k-point: 6 -1.105 -1.102 -1.080 -1.064 -1.038 -1.015 -1.011 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.968 -0.965 -0.958 -0.919 -0.911 -0.892 -0.892 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.881 -0.880 -0.861 -0.851 -0.833 -0.827 -0.820 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.813 -0.801 -0.800 -0.785 -0.780 -0.764 -0.759 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.744 -0.742 -0.735 -0.734 -0.723 -0.713 -0.703 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.688 -0.676 -0.664 -0.645 -0.638 -0.637 -0.617 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.607 -0.598 -0.598 -0.590 -0.556 -0.554 -0.546 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.527 -0.524 -0.505 -0.487 -0.478 -0.444 -0.384 (1.011) (1.027) (0.166) (0.000) (0.000) (0.000) (0.000) -0.311 -0.219 -0.133 -0.128 -0.003 0.016 0.061 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.077 0.185 0.202 0.236 0.263 (0.000) (0.000) (0.000) (0.000) (0.000) ( k-point: 7 -1.121 -1.119 -1.076 -1.075 -1.036 -1.023 -0.977 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.972 -0.963 -0.958 -0.907 -0.906 -0.898 -0.895 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.863 -0.861 -0.856 -0.844 -0.830 -0.826 -0.818 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.813 -0.788 -0.783 -0.780 -0.775 -0.743 -0.739 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.735 -0.732 -0.730 -0.724 -0.690 -0.690 -0.688 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.684 -0.650 -0.646 -0.635 -0.629 -0.602 -0.600 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.582 -0.567 -0.567 -0.535 -0.528 -0.512 -0.511 (1.000) (1.000) (1.000) (1.000) (1.006) (0.763) (0.653) -0.501 -0.495 -0.476 -0.418 -0.408 -0.362 -0.340 (0.026) (0.001) (0.000) (0.000) (0.000) (0.000) (0.000) -0.277 -0.271 -0.185 -0.183 -0.083 -0.062 -0.010 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.004 (0.000) ( k-point: 8 -1.106 -1.104 -1.103 -1.097 -1.025 -1.011 -0.981 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.981 -0.980 -0.930 -0.898 -0.895 -0.891 -0.886 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.885 -0.875 -0.867 -0.863 -0.840 -0.821 -0.810 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.803 -0.797 -0.794 -0.776 -0.763 -0.761 -0.747 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.741 -0.735 -0.714 -0.711 -0.710 -0.700 -0.680 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.653 -0.651 -0.645 -0.641 -0.636 -0.594 -0.577 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.576 -0.571 -0.570 -0.542 -0.542 -0.538 -0.517 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.072) -0.517 -0.484 -0.483 -0.481 -0.421 -0.355 -0.284 (1.055) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) -0.207 -0.120 -0.113 -0.030 0.063 0.121 0.159 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.263 0.275 0.316 0.327 (0.000) (0.000) (0.000) (0.000) ( k-point: 9 -1.124 -1.123 -1.122 -1.120 -1.023 -1.018 -0.994 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.994 -0.940 -0.928 -0.907 -0.905 -0.893 -0.888 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.885 -0.883 -0.861 -0.853 -0.828 -0.828 -0.818 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.815 -0.787 -0.787 -0.762 -0.760 -0.745 -0.741 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.717 -0.711 -0.698 -0.695 -0.688 -0.687 -0.655 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.655 -0.625 -0.614 -0.587 -0.587 -0.568 -0.563 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.533 -0.533 -0.528 -0.518 -0.514 -0.511 -0.511 (1.000) (1.000) (1.005) (1.076) (0.903) (0.706) (0.674) -0.466 -0.459 -0.407 -0.340 -0.333 -0.279 -0.224 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) -0.188 -0.153 -0.107 -0.078 -0.032 0.010 0.079 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.094 (0.000) ( k-point: 10 -1.151 -1.151 -1.136 -1.136 -1.024 -1.022 -1.017 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -1.017 -0.931 -0.931 -0.926 -0.926 -0.891 -0.888 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.874 -0.873 -0.845 -0.844 -0.841 -0.824 -0.814 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.805 -0.801 -0.795 -0.764 -0.763 -0.720 -0.712 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.706 -0.706 -0.694 -0.687 -0.648 -0.643 -0.622 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.620 -0.566 -0.565 -0.551 -0.538 -0.538 -0.537 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.528 -0.516 -0.493 -0.488 -0.487 -0.442 -0.438 (1.005) (1.025) (0.000) (0.000) (0.000) (0.000) (0.000) -0.403 -0.316 -0.236 -0.161 -0.083 -0.013 0.054 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.063 0.136 0.144 0.208 0.209 (0.000) (0.000) (0.000) (0.000) (0.000) ( MAX AND MIN OF CHARGE DENSITY 992.5657 0.0000 MAX AND MIN COMPLEX COMPONENT 0.33E-12 -0.36E-12 NUMBER OF UNCONVERGED POTENTIAL COMPONENTS: 1724 LARGEST POTENTIAL DIFFERENCE: 7.27932 WITH KINETIC ENERGY: 0.011417 ITERATION NUMBER 12 : --------------------- BAND ENERGY = -15.5821972438 -0.44866243 HXC CORRECTION = 7048.4322066706 -63.34722497 ------------------------------------------------------- KINETIC ENERGY = 484.3003050534 4.85646797 IONIC ENERGY = -6976.6436593523 64.57216657 NONLOCAL ENERGY = -571.6710496154 -6.53007201 HARTREE ENERGY = 3908.7553367481 -81.56637571 EXCHANGE CORRELATION = -96.9848126675 -0.38499276 ------------------------------------------------------- ALPHA TERM = 102.2243847506 0.00000000 EWALD TERM = 2636.7574841220 0.00000000 SMEARING CORRECTION = -0.0004083930 0.00001990 MAGNETIC CORRECTION = 0.0000000000 0.00000000 ------------------------------------------------------- NON-VARIATIONAL ETOT = -513.2622151577 -19.05279599 TOTAL ENERGY = -513.2624193542 -19.05278604 time for potential mixing 455.278031945228577 558 SCFLOOP # H*Psi AFTER ITERATION 12 458.892754077911377 SCFLOOP TIME BEFORE ITERATION 13 MAX AND MIN OF POTENTIAL 3.8353 -1.2614 MAX AND MIN COMPLEX COMPONENT 0.10E-14 -0.11E-14 after 3 iter., residual error = 0.158406E-02 after 3 iter., residual error = 0.242664E-02 after 3 iter., residual error = 0.280601E-02 after 3 iter., residual error = 0.399489E-02 after 3 iter., residual error = 0.290538E-02 after 3 iter., residual error = 0.380501E-02 after 3 iter., residual error = 0.472880E-02 after 3 iter., residual error = 0.408915E-02 after 3 iter., residual error = 0.513002E-02 after 4 iter., residual error = 0.587952E-02 The Fermi level (includes vxc(0)) is -0.53206736 Ry vxc0(1)= -0.62666450 Ry k-point: 1 -1.215 -1.165 -1.162 -1.088 -1.048 -1.033 -1.011 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.999 -0.990 -0.968 -0.941 -0.915 -0.904 -0.895 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.894 -0.886 -0.885 -0.882 -0.873 -0.870 -0.862 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.860 -0.849 -0.803 -0.803 -0.777 -0.730 -0.730 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.725 -0.723 -0.721 -0.721 -0.709 -0.695 -0.690 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.685 -0.683 -0.665 -0.639 -0.637 -0.635 -0.627 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.625 -0.608 -0.604 -0.602 -0.599 -0.594 -0.592 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.582 -0.580 -0.564 -0.530 -0.515 -0.514 -0.499 (1.000) (1.000) (1.000) (0.266) (0.000) (0.000) (0.000) -0.499 -0.456 -0.411 -0.293 -0.271 0.040 0.059 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.165 0.225 0.291 0.347 0.402 0.487 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) ( k-point: 2 -1.172 -1.152 -1.117 -1.065 -1.059 -1.008 -1.003 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.993 -0.963 -0.956 -0.940 -0.928 -0.903 -0.892 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.874 -0.874 -0.859 -0.859 -0.846 -0.846 -0.838 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.827 -0.810 -0.802 -0.773 -0.772 -0.748 -0.745 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.742 -0.716 -0.716 -0.711 -0.705 -0.704 -0.701 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.684 -0.683 -0.679 -0.663 -0.663 -0.660 -0.652 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.647 -0.629 -0.616 -0.616 -0.606 -0.604 -0.593 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.585 -0.583 -0.553 -0.519 -0.516 -0.514 -0.503 (1.000) (1.000) (1.002) (0.001) (0.000) (0.000) (0.000) -0.470 -0.371 -0.310 -0.186 -0.147 0.086 0.099 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.110 0.210 0.252 0.282 0.340 0.397 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) ( k-point: 3 -1.144 -1.142 -1.088 -1.037 -1.031 -1.024 -1.003 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.982 -0.937 -0.932 -0.901 -0.900 -0.888 -0.879 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.872 -0.871 -0.849 -0.848 -0.835 -0.824 -0.799 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.794 -0.764 -0.762 -0.756 -0.746 -0.738 -0.735 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.725 -0.721 -0.715 -0.714 -0.706 -0.704 -0.704 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.696 -0.686 -0.682 -0.674 -0.664 -0.662 -0.659 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.654 -0.626 -0.624 -0.613 -0.586 -0.582 -0.577 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.567 -0.548 -0.534 -0.521 -0.516 -0.513 -0.469 (1.000) (1.030) (0.563) (0.003) (0.000) (0.000) (0.000) -0.388 -0.289 -0.189 -0.167 -0.053 -0.001 0.002 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.054 0.097 0.173 0.185 0.202 0.256 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) ( k-point: 4 -1.149 -1.147 -1.073 -1.052 -1.026 -1.026 -0.979 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.974 -0.929 -0.918 -0.889 -0.886 -0.885 -0.885 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.850 -0.843 -0.835 -0.831 -0.808 -0.798 -0.783 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.772 -0.765 -0.762 -0.750 -0.747 -0.743 -0.736 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.726 -0.726 -0.721 -0.717 -0.706 -0.705 -0.685 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.681 -0.677 -0.673 -0.668 -0.646 -0.624 -0.623 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.619 -0.600 -0.590 -0.586 -0.561 -0.556 -0.540 (1.000) (1.000) (1.000) (1.000) (1.000) (1.001) (1.055) -0.534 -0.527 -0.496 -0.459 -0.454 -0.433 -0.432 (0.631) (0.070) (0.000) (0.000) (0.000) (0.000) (0.000) -0.368 -0.352 -0.258 -0.253 -0.099 -0.097 -0.066 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.036 0.087 0.103 (0.000) (0.000) (0.000) ( k-point: 5 -1.128 -1.111 -1.107 -1.046 -1.044 -1.043 -1.029 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.991 -0.953 -0.944 -0.917 -0.905 -0.904 -0.872 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.838 -0.838 -0.832 -0.831 -0.828 -0.821 -0.814 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.813 -0.799 -0.791 -0.788 -0.787 -0.744 -0.743 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.737 -0.734 -0.731 -0.722 -0.720 -0.719 -0.716 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.696 -0.693 -0.692 -0.678 -0.661 -0.661 -0.649 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.648 -0.634 -0.630 -0.607 -0.605 -0.604 -0.591 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.581 -0.573 -0.559 -0.519 -0.518 -0.509 -0.455 (1.000) (1.000) (1.000) (0.001) (0.000) (0.000) (0.000) -0.398 -0.300 -0.234 -0.112 -0.064 0.127 0.146 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.158 0.166 0.251 0.324 0.348 0.404 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) ( k-point: 6 -1.112 -1.111 -1.088 -1.066 -1.041 -1.020 -1.012 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.962 -0.960 -0.948 -0.891 -0.866 -0.863 -0.845 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.844 -0.837 -0.820 -0.819 -0.816 -0.816 -0.803 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.797 -0.782 -0.780 -0.766 -0.766 -0.759 -0.757 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.742 -0.734 -0.724 -0.721 -0.718 -0.715 -0.706 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.691 -0.675 -0.669 -0.660 -0.659 -0.650 -0.647 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.646 -0.621 -0.620 -0.597 -0.590 -0.584 -0.553 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.003) -0.548 -0.547 -0.530 -0.524 -0.501 -0.447 -0.381 (1.026) (1.041) (0.245) (0.023) (0.000) (0.000) (0.000) -0.306 -0.212 -0.123 -0.121 -0.006 0.053 0.066 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.090 0.165 0.212 0.229 0.264 (0.000) (0.000) (0.000) (0.000) (0.000) ( k-point: 7 -1.129 -1.126 -1.085 -1.081 -1.037 -1.026 -0.974 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.959 -0.951 -0.945 -0.866 -0.866 -0.854 -0.854 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.835 -0.834 -0.821 -0.820 -0.808 -0.801 -0.798 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.796 -0.783 -0.782 -0.774 -0.769 -0.754 -0.735 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.733 -0.733 -0.724 -0.721 -0.701 -0.692 -0.686 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.681 -0.664 -0.655 -0.645 -0.645 -0.628 -0.625 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.604 -0.592 -0.587 -0.573 -0.552 -0.550 -0.531 (1.000) (1.000) (1.000) (1.000) (1.005) (1.011) (0.288) -0.526 -0.511 -0.436 -0.402 -0.398 -0.366 -0.340 (0.050) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) -0.268 -0.244 -0.196 -0.193 -0.076 -0.053 -0.034 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) -0.021 (0.000) ( k-point: 8 -1.114 -1.113 -1.111 -1.105 -1.018 -1.004 -0.986 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.968 -0.960 -0.899 -0.881 -0.859 -0.859 -0.840 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.838 -0.838 -0.837 -0.835 -0.829 -0.820 -0.805 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.805 -0.797 -0.789 -0.788 -0.778 -0.756 -0.742 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.732 -0.729 -0.709 -0.688 -0.677 -0.673 -0.672 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.665 -0.665 -0.657 -0.641 -0.638 -0.612 -0.610 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.604 -0.601 -0.600 -0.559 -0.559 -0.549 -0.547 (1.000) (1.000) (1.000) (1.000) (1.000) (1.016) (1.036) -0.539 -0.524 -0.522 -0.481 -0.419 -0.349 -0.277 (1.022) (0.021) (0.008) (0.000) (0.000) (0.000) (0.000) -0.201 -0.112 -0.096 -0.023 0.065 0.115 0.165 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.263 0.275 0.343 0.354 (0.000) (0.000) (0.000) (0.000) ( k-point: 9 -1.133 -1.132 -1.129 -1.128 -1.009 -1.003 -0.968 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.964 -0.931 -0.905 -0.873 -0.872 -0.860 -0.860 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.853 -0.853 -0.849 -0.847 -0.827 -0.821 -0.811 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.809 -0.804 -0.801 -0.795 -0.794 -0.734 -0.727 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.703 -0.702 -0.675 -0.675 -0.669 -0.655 -0.645 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.645 -0.622 -0.619 -0.616 -0.616 -0.583 -0.581 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.572 -0.567 -0.556 -0.550 -0.538 -0.536 -0.513 (1.000) (1.000) (1.000) (1.012) (0.965) (0.814) (0.000) -0.499 -0.478 -0.381 -0.335 -0.314 -0.281 -0.211 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) -0.153 -0.141 -0.113 -0.090 -0.035 0.018 0.051 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.090 (0.000) ( k-point: 10 -1.160 -1.160 -1.142 -1.142 -1.006 -1.003 -0.974 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.974 -0.899 -0.898 -0.880 -0.875 -0.875 -0.873 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.869 -0.869 -0.859 -0.836 -0.836 -0.830 -0.830 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.823 -0.819 -0.814 -0.801 -0.796 -0.722 -0.710 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.704 -0.693 -0.652 -0.651 -0.616 -0.614 -0.595 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.593 -0.577 -0.572 -0.571 -0.568 -0.557 -0.550 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.013) -0.537 -0.535 -0.530 -0.528 -0.527 -0.454 -0.450 (0.841) (0.693) (0.207) (0.101) (0.093) (0.000) (0.000) -0.423 -0.290 -0.231 -0.161 -0.074 -0.005 0.049 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.072 0.150 0.161 0.224 0.263 (0.000) (0.000) (0.000) (0.000) (0.000) ( MAX AND MIN OF CHARGE DENSITY 998.2048 0.0001 MAX AND MIN COMPLEX COMPONENT 0.35E-12 -0.39E-12 NUMBER OF UNCONVERGED POTENTIAL COMPONENTS: 1462 LARGEST POTENTIAL DIFFERENCE: 1.30401 WITH KINETIC ENERGY: 0.011417 ITERATION NUMBER 13 : --------------------- BAND ENERGY = -15.9534779677 -0.37128072 HXC CORRECTION = 6545.2343073258 ************ ------------------------------------------------------- KINETIC ENERGY = 488.5563505746 4.25604552 IONIC ENERGY = -6472.1137585775 504.52990077 NONLOCAL ENERGY = -577.6303772906 -5.95932768 HARTREE ENERGY = 3359.7564113996 ************ EXCHANGE CORRELATION = -97.2712276220 -0.28641495 ------------------------------------------------------- ALPHA TERM = 102.2243847506 0.00000000 EWALD TERM = 2636.7574841220 0.00000000 SMEARING CORRECTION = -0.0001205126 0.00028788 MAGNETIC CORRECTION = 0.0000000000 0.00000000 ------------------------------------------------------- NON-VARIATIONAL ETOT = -559.7207928995 -46.45857774 TOTAL ENERGY = -559.7208531558 -46.45843380 time for potential mixing 487.673981666564941 599 SCFLOOP # H*Psi AFTER ITERATION 13 491.288703441619873 SCFLOOP TIME BEFORE ITERATION 14 MAX AND MIN OF POTENTIAL 3.9168 -1.3423 MAX AND MIN COMPLEX COMPONENT 0.11E-14 -0.12E-14 after 3 iter., residual error = 0.132236E-02 after 3 iter., residual error = 0.168514E-02 after 3 iter., residual error = 0.192579E-02 after 3 iter., residual error = 0.317280E-02 after 3 iter., residual error = 0.187000E-02 after 3 iter., residual error = 0.210563E-02 after 3 iter., residual error = 0.297652E-02 after 3 iter., residual error = 0.311628E-02 after 3 iter., residual error = 0.299026E-02 after 6 iter., residual error = 0.361370E-02 The Fermi level (includes vxc(0)) is -0.49734397 Ry vxc0(1)= -0.62529651 Ry k-point: 1 -1.274 -1.261 -1.254 -1.189 -1.116 -1.113 -1.101 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -1.043 -1.027 -1.013 -1.005 -0.991 -0.971 -0.961 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.892 -0.888 -0.883 -0.883 -0.878 -0.848 -0.846 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.844 -0.842 -0.801 -0.801 -0.782 -0.719 -0.719 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.715 -0.715 -0.708 -0.697 -0.691 -0.691 -0.687 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.669 -0.656 -0.655 -0.641 -0.636 -0.629 -0.612 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.611 -0.602 -0.601 -0.599 -0.599 -0.580 -0.579 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.560 -0.557 -0.535 -0.497 -0.467 -0.467 -0.435 (1.000) (1.000) (1.000) (0.381) (0.000) (0.000) (0.000) -0.432 -0.429 -0.404 -0.281 -0.258 0.038 0.055 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.162 0.201 0.286 0.302 0.382 0.484 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) ( k-point: 2 -1.249 -1.238 -1.212 -1.157 -1.144 -1.109 -1.097 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -1.078 -1.046 -1.016 -0.996 -0.966 -0.927 -0.921 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.875 -0.874 -0.846 -0.841 -0.838 -0.832 -0.831 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.815 -0.802 -0.795 -0.768 -0.768 -0.745 -0.742 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.740 -0.712 -0.711 -0.706 -0.704 -0.695 -0.689 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.678 -0.668 -0.658 -0.644 -0.643 -0.640 -0.630 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.626 -0.607 -0.607 -0.602 -0.600 -0.595 -0.581 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.574 -0.556 -0.524 -0.477 -0.465 -0.463 -0.447 (1.000) (1.000) (1.000) (0.000) (0.000) (0.000) (0.000) -0.442 -0.358 -0.310 -0.175 -0.137 0.053 0.085 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.103 0.208 0.250 0.271 0.337 0.392 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) ( k-point: 3 -1.239 -1.228 -1.184 -1.132 -1.128 -1.109 -1.105 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -1.057 -1.031 -1.031 -0.990 -0.894 -0.883 -0.883 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.867 -0.867 -0.835 -0.833 -0.826 -0.815 -0.797 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.791 -0.756 -0.751 -0.745 -0.736 -0.734 -0.734 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.725 -0.714 -0.708 -0.707 -0.702 -0.687 -0.684 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.682 -0.668 -0.666 -0.659 -0.656 -0.654 -0.634 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.633 -0.616 -0.614 -0.603 -0.589 -0.573 -0.556 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.536 -0.504 -0.482 -0.471 -0.464 -0.463 -0.445 (1.000) (0.983) (0.000) (0.000) (0.000) (0.000) (0.000) -0.380 -0.290 -0.209 -0.188 -0.053 -0.015 0.007 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.066 0.101 0.172 0.187 0.200 0.265 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) ( k-point: 4 -1.242 -1.238 -1.172 -1.152 -1.125 -1.124 -1.067 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -1.050 -1.026 -1.014 -0.879 -0.878 -0.875 -0.875 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.869 -0.854 -0.840 -0.827 -0.813 -0.795 -0.787 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.775 -0.762 -0.761 -0.738 -0.738 -0.736 -0.733 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.718 -0.717 -0.710 -0.703 -0.686 -0.686 -0.674 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.671 -0.664 -0.638 -0.632 -0.629 -0.622 -0.621 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.618 -0.604 -0.585 -0.578 -0.538 -0.524 -0.512 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.042) -0.511 -0.483 -0.479 -0.443 -0.437 -0.392 -0.389 (1.056) (0.001) (0.000) (0.000) (0.000) (0.000) (0.000) -0.359 -0.339 -0.235 -0.228 -0.115 -0.103 -0.090 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) -0.018 0.103 0.111 (0.000) (0.000) (0.000) ( k-point: 5 -1.213 -1.200 -1.197 -1.145 -1.141 -1.129 -1.123 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -1.086 -1.044 -1.023 -1.016 -0.913 -0.886 -0.879 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.833 -0.833 -0.831 -0.829 -0.810 -0.802 -0.795 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.793 -0.792 -0.786 -0.764 -0.764 -0.747 -0.746 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.730 -0.729 -0.727 -0.723 -0.722 -0.717 -0.716 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.693 -0.688 -0.673 -0.666 -0.660 -0.654 -0.629 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.625 -0.623 -0.623 -0.578 -0.578 -0.577 -0.562 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.541 -0.533 -0.528 -0.476 -0.476 -0.474 -0.427 (1.000) (1.000) (1.000) (0.000) (0.000) (0.000) (0.000) -0.386 -0.288 -0.233 -0.104 -0.055 0.094 0.109 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.133 0.151 0.249 0.323 0.352 0.416 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) ( k-point: 6 -1.210 -1.200 -1.185 -1.157 -1.136 -1.120 -1.102 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -1.058 -1.052 -1.026 -0.970 -0.856 -0.850 -0.849 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.834 -0.834 -0.811 -0.810 -0.806 -0.806 -0.788 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.779 -0.767 -0.764 -0.758 -0.758 -0.747 -0.744 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.736 -0.727 -0.726 -0.726 -0.714 -0.712 -0.697 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.677 -0.666 -0.665 -0.662 -0.662 -0.645 -0.641 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.630 -0.594 -0.585 -0.569 -0.568 -0.556 -0.529 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.508 -0.496 -0.490 -0.480 -0.470 -0.428 -0.365 (1.083) (0.265) (0.025) (0.000) (0.000) (0.000) (0.000) -0.298 -0.210 -0.172 -0.122 -0.003 0.061 0.067 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.106 0.158 0.213 0.227 0.259 (0.000) (0.000) (0.000) (0.000) (0.000) ( k-point: 7 -1.224 -1.220 -1.181 -1.175 -1.132 -1.124 -1.065 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -1.049 -1.039 -1.025 -0.854 -0.852 -0.850 -0.850 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.846 -0.833 -0.809 -0.808 -0.798 -0.797 -0.791 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.790 -0.783 -0.773 -0.769 -0.764 -0.755 -0.743 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.740 -0.732 -0.718 -0.717 -0.684 -0.683 -0.680 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.672 -0.653 -0.644 -0.636 -0.636 -0.611 -0.593 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.581 -0.565 -0.561 -0.550 -0.526 -0.523 -0.502 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (0.826) -0.499 -0.491 -0.452 -0.377 -0.374 -0.368 -0.322 (0.526) (0.038) (0.000) (0.000) (0.000) (0.000) (0.000) -0.250 -0.230 -0.178 -0.173 -0.092 -0.058 -0.038 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) -0.032 (0.000) ( k-point: 8 -1.211 -1.207 -1.206 -1.199 -1.102 -1.092 -1.083 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -1.062 -1.047 -1.006 -0.920 -0.848 -0.844 -0.838 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.834 -0.830 -0.829 -0.829 -0.821 -0.817 -0.795 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.789 -0.784 -0.774 -0.771 -0.761 -0.737 -0.731 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.713 -0.709 -0.708 -0.688 -0.688 -0.680 -0.670 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.668 -0.665 -0.659 -0.652 -0.636 -0.598 -0.598 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.597 -0.583 -0.582 -0.531 -0.505 -0.503 -0.494 (1.000) (1.000) (1.000) (1.000) (1.022) (0.912) (0.180) -0.491 -0.479 -0.479 -0.469 -0.411 -0.339 -0.265 (0.039) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) -0.194 -0.143 -0.106 -0.020 0.011 0.098 0.168 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.233 0.274 0.339 0.364 (0.000) (0.000) (0.000) (0.000) ( k-point: 9 -1.227 -1.226 -1.225 -1.223 -1.093 -1.087 -1.059 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -1.049 -1.020 -0.997 -0.858 -0.858 -0.853 -0.853 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.850 -0.850 -0.842 -0.840 -0.837 -0.828 -0.817 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.808 -0.792 -0.788 -0.771 -0.768 -0.727 -0.719 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.699 -0.697 -0.671 -0.667 -0.666 -0.660 -0.658 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.648 -0.626 -0.625 -0.610 -0.604 -0.576 -0.563 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.553 -0.541 -0.509 -0.508 -0.503 -0.501 -0.498 (1.000) (1.000) (1.074) (1.083) (0.937) (0.794) (0.477) -0.453 -0.438 -0.379 -0.344 -0.319 -0.281 -0.202 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) -0.143 -0.127 -0.098 -0.082 -0.039 0.019 0.048 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.091 (0.000) ( k-point: 10 -1.253 -1.253 -1.238 -1.238 -1.087 -1.084 -1.043 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -1.042 -0.965 -0.949 -0.885 -0.885 -0.877 -0.876 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.862 -0.860 -0.860 -0.859 -0.846 -0.845 -0.833 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.819 -0.796 -0.791 -0.789 -0.789 -0.713 -0.704 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.702 -0.694 -0.645 -0.643 -0.632 -0.632 -0.585 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.582 -0.572 -0.565 -0.548 -0.547 -0.544 -0.544 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.532 -0.530 -0.512 -0.474 -0.473 -0.443 -0.407 (1.000) (1.000) (1.042) (0.000) (0.000) (0.000) (0.000) -0.381 -0.285 -0.221 -0.166 -0.072 -0.041 0.013 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.060 0.116 0.151 0.224 0.245 (0.000) (0.000) (0.000) (0.000) (0.000) ( MAX AND MIN OF CHARGE DENSITY 1027.7259 0.0000 MAX AND MIN COMPLEX COMPONENT 0.36E-12 -0.39E-12 NUMBER OF UNCONVERGED POTENTIAL COMPONENTS: 1796 LARGEST POTENTIAL DIFFERENCE: 1.30729 WITH KINETIC ENERGY: 0.102754 ITERATION NUMBER 14 : --------------------- BAND ENERGY = -17.2063933638 -1.25291540 HXC CORRECTION = 6484.7542460365 -60.48006129 ------------------------------------------------------- KINETIC ENERGY = 488.2668002999 -0.28955027 IONIC ENERGY = -6413.3486162486 58.76514233 NONLOCAL ENERGY = -576.8788234516 0.75155384 HARTREE ENERGY = 3311.6181131117 -48.13829829 EXCHANGE CORRELATION = -97.5192976061 -0.24806998 ------------------------------------------------------- ALPHA TERM = 102.2243847506 0.00000000 EWALD TERM = 2636.7574841220 0.00000000 SMEARING CORRECTION = -0.0008503066 -0.00072979 MAGNETIC CORRECTION = 0.0000000000 0.00000000 ------------------------------------------------------- NON-VARIATIONAL ETOT = -548.8803801754 10.84041272 TOTAL ENERGY = -548.8808053287 10.84004783 time for potential mixing 521.517757415771484 642 SCFLOOP # H*Psi AFTER ITERATION 14 525.132481813430786 SCFLOOP TIME BEFORE ITERATION 15 MAX AND MIN OF POTENTIAL 3.8406 -1.2831 MAX AND MIN COMPLEX COMPONENT 0.10E-14 -0.12E-14 after 3 iter., residual error = 0.732364E-03 after 3 iter., residual error = 0.808734E-03 after 3 iter., residual error = 0.862225E-03 after 3 iter., residual error = 0.103979E-02 after 3 iter., residual error = 0.913702E-03 after 3 iter., residual error = 0.103611E-02 after 3 iter., residual error = 0.130808E-02 after 3 iter., residual error = 0.119773E-02 after 3 iter., residual error = 0.163595E-02 after 4 iter., residual error = 0.241068E-02 The Fermi level (includes vxc(0)) is -0.52620826 Ry vxc0(1)= -0.62615874 Ry k-point: 1 -1.232 -1.189 -1.188 -1.115 -1.060 -1.049 -1.037 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -1.015 -0.991 -0.968 -0.964 -0.939 -0.930 -0.910 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.890 -0.889 -0.882 -0.881 -0.872 -0.864 -0.862 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.860 -0.855 -0.786 -0.786 -0.786 -0.726 -0.724 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.723 -0.723 -0.720 -0.716 -0.707 -0.696 -0.688 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.683 -0.678 -0.651 -0.637 -0.634 -0.629 -0.629 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.627 -0.603 -0.588 -0.586 -0.585 -0.585 -0.583 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.566 -0.558 -0.549 -0.527 -0.510 -0.509 -0.494 (1.000) (1.000) (1.001) (0.497) (0.000) (0.000) (0.000) -0.494 -0.452 -0.409 -0.287 -0.267 0.042 0.061 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.166 0.215 0.292 0.320 0.382 0.476 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) ( k-point: 2 -1.191 -1.178 -1.142 -1.090 -1.080 -1.034 -1.026 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -1.014 -0.980 -0.971 -0.939 -0.934 -0.924 -0.919 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.869 -0.869 -0.850 -0.850 -0.847 -0.843 -0.842 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.830 -0.813 -0.805 -0.762 -0.761 -0.753 -0.733 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.731 -0.714 -0.712 -0.709 -0.706 -0.698 -0.691 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.679 -0.678 -0.676 -0.664 -0.659 -0.655 -0.644 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.639 -0.626 -0.604 -0.604 -0.595 -0.584 -0.577 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.570 -0.569 -0.548 -0.515 -0.512 -0.510 -0.498 (1.000) (1.000) (1.002) (0.005) (0.001) (0.000) (0.000) -0.469 -0.367 -0.308 -0.181 -0.145 0.069 0.089 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.108 0.209 0.244 0.271 0.339 0.377 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) ( k-point: 3 -1.169 -1.165 -1.113 -1.061 -1.056 -1.045 -1.029 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -1.005 -0.961 -0.957 -0.915 -0.896 -0.894 -0.889 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.868 -0.867 -0.843 -0.840 -0.838 -0.830 -0.793 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.788 -0.766 -0.762 -0.756 -0.740 -0.726 -0.723 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.718 -0.717 -0.716 -0.711 -0.701 -0.700 -0.697 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.692 -0.687 -0.682 -0.675 -0.659 -0.656 -0.641 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.637 -0.614 -0.604 -0.599 -0.569 -0.569 -0.567 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.558 -0.546 -0.528 -0.516 -0.513 -0.510 -0.466 (1.000) (1.005) (0.629) (0.006) (0.001) (0.000) (0.000) -0.386 -0.288 -0.187 -0.182 -0.051 -0.008 0.004 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.052 0.095 0.168 0.183 0.200 0.255 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) ( k-point: 4 -1.174 -1.171 -1.098 -1.077 -1.051 -1.051 -1.002 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.994 -0.953 -0.941 -0.888 -0.885 -0.881 -0.881 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.852 -0.847 -0.838 -0.835 -0.820 -0.796 -0.774 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.769 -0.755 -0.752 -0.745 -0.740 -0.739 -0.733 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.728 -0.724 -0.716 -0.714 -0.699 -0.698 -0.680 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.676 -0.672 -0.667 -0.662 -0.636 -0.621 -0.620 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.607 -0.589 -0.573 -0.573 -0.555 -0.551 -0.534 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.047) -0.524 -0.522 -0.499 -0.456 -0.454 -0.429 -0.428 (0.247) (0.128) (0.000) (0.000) (0.000) (0.000) (0.000) -0.366 -0.348 -0.254 -0.249 -0.097 -0.083 -0.073 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) -0.021 0.085 0.096 (0.000) (0.000) (0.000) ( k-point: 5 -1.148 -1.138 -1.131 -1.072 -1.070 -1.065 -1.054 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -1.015 -0.975 -0.966 -0.942 -0.908 -0.900 -0.880 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.835 -0.834 -0.827 -0.825 -0.825 -0.818 -0.817 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.817 -0.799 -0.792 -0.782 -0.782 -0.742 -0.742 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.741 -0.728 -0.721 -0.711 -0.711 -0.711 -0.710 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.693 -0.691 -0.688 -0.671 -0.646 -0.645 -0.642 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.641 -0.616 -0.613 -0.602 -0.594 -0.593 -0.588 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.576 -0.562 -0.552 -0.515 -0.514 -0.507 -0.452 (1.000) (1.000) (1.000) (0.003) (0.001) (0.000) (0.000) -0.397 -0.297 -0.232 -0.108 -0.062 0.122 0.127 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.141 0.158 0.249 0.314 0.335 0.404 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) ( k-point: 6 -1.137 -1.134 -1.113 -1.090 -1.066 -1.046 -1.035 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.987 -0.984 -0.969 -0.914 -0.862 -0.859 -0.849 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.840 -0.840 -0.817 -0.815 -0.811 -0.810 -0.801 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.797 -0.781 -0.780 -0.766 -0.763 -0.758 -0.756 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.744 -0.737 -0.715 -0.714 -0.711 -0.697 -0.689 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.684 -0.671 -0.667 -0.649 -0.648 -0.646 -0.627 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.626 -0.612 -0.612 -0.590 -0.578 -0.576 -0.549 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.001) -0.545 -0.541 -0.524 -0.520 -0.498 -0.444 -0.379 (1.011) (1.038) (0.238) (0.045) (0.000) (0.000) (0.000) -0.305 -0.210 -0.138 -0.121 -0.003 0.045 0.064 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.093 0.157 0.211 0.225 0.255 (0.000) (0.000) (0.000) (0.000) (0.000) ( k-point: 7 -1.153 -1.151 -1.110 -1.106 -1.062 -1.051 -0.998 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.982 -0.974 -0.966 -0.864 -0.863 -0.847 -0.846 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.836 -0.836 -0.821 -0.818 -0.808 -0.803 -0.796 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.795 -0.784 -0.783 -0.769 -0.769 -0.762 -0.739 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.735 -0.733 -0.703 -0.701 -0.693 -0.683 -0.670 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.668 -0.655 -0.646 -0.639 -0.639 -0.617 -0.614 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.602 -0.583 -0.579 -0.568 -0.549 -0.549 -0.526 (1.000) (1.000) (1.000) (1.000) (1.001) (1.001) (0.401) -0.515 -0.509 -0.445 -0.397 -0.396 -0.370 -0.339 (0.003) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) -0.264 -0.243 -0.193 -0.188 -0.082 -0.055 -0.037 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) -0.022 (0.000) ( k-point: 8 -1.138 -1.138 -1.136 -1.130 -1.040 -1.027 -1.012 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.992 -0.982 -0.926 -0.895 -0.860 -0.858 -0.840 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.834 -0.832 -0.832 -0.830 -0.823 -0.818 -0.807 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.807 -0.796 -0.788 -0.787 -0.773 -0.745 -0.729 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.729 -0.726 -0.703 -0.697 -0.683 -0.677 -0.673 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.652 -0.638 -0.638 -0.619 -0.618 -0.610 -0.603 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.596 -0.589 -0.589 -0.554 -0.554 -0.546 -0.544 (1.000) (1.000) (1.000) (1.000) (1.000) (1.004) (1.013) -0.536 -0.519 -0.517 -0.477 -0.417 -0.347 -0.275 (1.082) (0.029) (0.014) (0.000) (0.000) (0.000) (0.000) -0.199 -0.124 -0.111 -0.022 0.049 0.102 0.165 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.244 0.272 0.332 0.343 (0.000) (0.000) (0.000) (0.000) ( k-point: 9 -1.157 -1.157 -1.154 -1.153 -1.031 -1.025 -0.991 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.985 -0.954 -0.929 -0.873 -0.872 -0.857 -0.856 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.846 -0.845 -0.844 -0.842 -0.829 -0.827 -0.820 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.816 -0.801 -0.797 -0.787 -0.785 -0.732 -0.724 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.693 -0.690 -0.678 -0.677 -0.669 -0.659 -0.624 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.621 -0.613 -0.608 -0.604 -0.603 -0.575 -0.575 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.567 -0.562 -0.550 -0.544 -0.536 -0.535 -0.507 (1.000) (1.000) (1.000) (1.016) (1.083) (1.068) (0.000) -0.493 -0.480 -0.383 -0.330 -0.330 -0.281 -0.210 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) -0.158 -0.138 -0.109 -0.086 -0.037 0.014 0.043 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.089 (0.000) ( k-point: 10 -1.185 -1.185 -1.167 -1.167 -1.028 -1.024 -0.991 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.991 -0.898 -0.897 -0.894 -0.871 -0.867 -0.866 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.865 -0.864 -0.864 -0.861 -0.843 -0.842 -0.833 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.819 -0.812 -0.812 -0.802 -0.797 -0.711 -0.700 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.694 -0.687 -0.655 -0.655 -0.599 -0.594 -0.590 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.580 -0.577 -0.570 -0.570 -0.563 -0.553 -0.551 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.538 -0.523 -0.522 -0.520 -0.507 -0.459 -0.445 (1.076) (0.142) (0.131) (0.056) (0.000) (0.000) (0.000) -0.432 -0.290 -0.228 -0.161 -0.073 -0.008 0.033 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.069 0.132 0.148 0.221 0.237 (0.000) (0.000) (0.000) (0.000) (0.000) ( MAX AND MIN OF CHARGE DENSITY 1003.7498 0.0000 MAX AND MIN COMPLEX COMPONENT 0.34E-12 -0.37E-12 NUMBER OF UNCONVERGED POTENTIAL COMPONENTS: 1500 LARGEST POTENTIAL DIFFERENCE: 1.96672 WITH KINETIC ENERGY: 0.011417 ITERATION NUMBER 15 : --------------------- BAND ENERGY = -16.1114368360 1.09495653 HXC CORRECTION = 6599.1463491864 114.39210315 ------------------------------------------------------- KINETIC ENERGY = 488.0458029323 -0.22099737 IONIC ENERGY = -6526.4146840522 ************ NONLOCAL ENERGY = -576.8889049024 -0.01008145 HARTREE ENERGY = 3416.2020376420 104.58392453 EXCHANGE CORRELATION = -97.2219463582 0.29735125 ------------------------------------------------------- ALPHA TERM = 102.2243847506 0.00000000 EWALD TERM = 2636.7574841220 0.00000000 SMEARING CORRECTION = 0.0008514840 0.00170179 MAGNETIC CORRECTION = 0.0000000000 0.00000000 ------------------------------------------------------- NON-VARIATIONAL ETOT = -557.2954001239 -8.41501995 TOTAL ENERGY = -557.2949743819 -8.41416905 time for potential mixing 553.786257743835449 683 SCFLOOP # H*Psi AFTER ITERATION 15 557.400983810424805 SCFLOOP TIME BEFORE ITERATION 16 MAX AND MIN OF POTENTIAL 3.8283 -1.3007 MAX AND MIN COMPLEX COMPONENT 0.98E-15 -0.11E-14 after 3 iter., residual error = 0.141644E-03 after 3 iter., residual error = 0.193713E-03 after 3 iter., residual error = 0.217283E-03 after 3 iter., residual error = 0.311249E-03 after 3 iter., residual error = 0.201648E-03 after 3 iter., residual error = 0.277685E-03 after 3 iter., residual error = 0.381516E-03 after 3 iter., residual error = 0.318117E-03 after 3 iter., residual error = 0.418411E-03 after 5 iter., residual error = 0.595215E-03 The Fermi level (includes vxc(0)) is -0.51824553 Ry vxc0(1)= -0.62491977 Ry k-point: 1 -1.246 -1.205 -1.203 -1.130 -1.075 -1.066 -1.055 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -1.029 -0.994 -0.974 -0.961 -0.951 -0.948 -0.927 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.892 -0.889 -0.888 -0.887 -0.883 -0.847 -0.847 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.843 -0.842 -0.801 -0.763 -0.763 -0.740 -0.739 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.731 -0.720 -0.715 -0.714 -0.686 -0.686 -0.683 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.675 -0.674 -0.653 -0.651 -0.629 -0.615 -0.610 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.605 -0.598 -0.586 -0.575 -0.571 -0.570 -0.564 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.545 -0.536 -0.517 -0.510 -0.501 -0.500 -0.500 (1.000) (1.013) (0.325) (0.024) (0.000) (0.000) (0.000) -0.499 -0.451 -0.410 -0.278 -0.261 0.046 0.067 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.169 0.205 0.296 0.304 0.370 0.471 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) ( k-point: 2 -1.205 -1.193 -1.159 -1.105 -1.097 -1.052 -1.044 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -1.030 -0.996 -0.983 -0.946 -0.937 -0.931 -0.923 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.874 -0.871 -0.853 -0.852 -0.847 -0.833 -0.827 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.827 -0.804 -0.802 -0.773 -0.748 -0.742 -0.733 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.727 -0.704 -0.703 -0.703 -0.694 -0.694 -0.686 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.684 -0.681 -0.672 -0.667 -0.649 -0.633 -0.627 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.621 -0.620 -0.605 -0.588 -0.581 -0.565 -0.554 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.552 -0.548 -0.532 -0.519 -0.513 -0.500 -0.492 (1.000) (1.000) (1.056) (0.521) (0.071) (0.000) (0.000) -0.466 -0.365 -0.308 -0.173 -0.142 0.051 0.093 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.113 0.212 0.231 0.263 0.343 0.380 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) ( k-point: 3 -1.185 -1.181 -1.130 -1.078 -1.074 -1.061 -1.046 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -1.022 -0.978 -0.974 -0.933 -0.908 -0.890 -0.890 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.864 -0.861 -0.856 -0.845 -0.816 -0.815 -0.789 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.786 -0.773 -0.761 -0.755 -0.734 -0.728 -0.727 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.711 -0.708 -0.703 -0.703 -0.697 -0.694 -0.690 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.687 -0.685 -0.666 -0.662 -0.651 -0.648 -0.625 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.616 -0.611 -0.582 -0.573 -0.561 -0.561 -0.549 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.544 -0.542 -0.519 -0.512 -0.510 -0.503 -0.463 (1.000) (1.000) (0.442) (0.061) (0.020) (0.000) (0.000) -0.384 -0.288 -0.193 -0.186 -0.047 -0.022 0.011 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.056 0.101 0.166 0.185 0.203 0.256 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) ( k-point: 4 -1.190 -1.187 -1.115 -1.094 -1.068 -1.068 -1.020 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -1.012 -0.971 -0.959 -0.894 -0.887 -0.877 -0.876 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.845 -0.845 -0.838 -0.838 -0.829 -0.804 -0.758 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.755 -0.750 -0.749 -0.747 -0.732 -0.727 -0.727 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.718 -0.714 -0.712 -0.708 -0.697 -0.696 -0.676 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.665 -0.660 -0.658 -0.655 -0.628 -0.618 -0.617 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.590 -0.571 -0.559 -0.558 -0.537 -0.537 -0.531 (1.000) (1.000) (1.000) (1.000) (1.007) (1.009) (1.062) -0.517 -0.517 -0.504 -0.459 -0.453 -0.419 -0.419 (0.295) (0.290) (0.001) (0.000) (0.000) (0.000) (0.000) -0.365 -0.346 -0.245 -0.243 -0.108 -0.069 -0.061 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) -0.051 0.079 0.089 (0.000) (0.000) (0.000) ( k-point: 5 -1.162 -1.154 -1.148 -1.088 -1.087 -1.082 -1.071 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -1.033 -0.991 -0.983 -0.960 -0.916 -0.896 -0.882 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.839 -0.838 -0.838 -0.833 -0.825 -0.820 -0.796 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.796 -0.788 -0.785 -0.769 -0.764 -0.755 -0.745 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.742 -0.731 -0.722 -0.714 -0.712 -0.688 -0.686 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.679 -0.679 -0.670 -0.657 -0.644 -0.643 -0.623 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.621 -0.607 -0.598 -0.597 -0.581 -0.579 -0.576 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.569 -0.556 -0.539 -0.505 -0.504 -0.504 -0.449 (1.000) (1.000) (1.003) (0.001) (0.001) (0.000) (0.000) -0.395 -0.294 -0.230 -0.101 -0.060 0.109 0.113 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.142 0.161 0.252 0.308 0.327 0.408 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) ( k-point: 6 -1.154 -1.150 -1.130 -1.106 -1.083 -1.063 -1.052 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -1.004 -1.001 -0.985 -0.930 -0.867 -0.863 -0.859 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.836 -0.833 -0.818 -0.813 -0.804 -0.802 -0.797 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.794 -0.776 -0.772 -0.768 -0.755 -0.745 -0.745 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.743 -0.743 -0.718 -0.708 -0.698 -0.683 -0.676 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.675 -0.658 -0.652 -0.641 -0.636 -0.636 -0.619 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.617 -0.592 -0.589 -0.584 -0.562 -0.561 -0.547 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.547 -0.538 -0.510 -0.509 -0.494 -0.441 -0.375 (1.000) (1.006) (0.021) (0.014) (0.000) (0.000) (0.000) -0.303 -0.209 -0.151 -0.120 0.001 0.033 0.068 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.100 0.162 0.210 0.226 0.254 (0.000) (0.000) (0.000) (0.000) (0.000) ( k-point: 7 -1.170 -1.168 -1.126 -1.122 -1.078 -1.068 -1.015 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -1.000 -0.991 -0.983 -0.863 -0.863 -0.845 -0.845 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.838 -0.831 -0.821 -0.816 -0.811 -0.804 -0.793 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.791 -0.784 -0.776 -0.772 -0.758 -0.748 -0.746 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.726 -0.722 -0.691 -0.678 -0.678 -0.674 -0.657 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.656 -0.644 -0.642 -0.640 -0.630 -0.615 -0.615 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.591 -0.566 -0.559 -0.555 -0.538 -0.536 -0.526 (1.000) (1.000) (1.000) (1.000) (1.005) (1.013) (1.043) -0.501 -0.500 -0.458 -0.403 -0.392 -0.363 -0.337 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) -0.262 -0.246 -0.183 -0.176 -0.089 -0.067 -0.024 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) -0.012 (0.000) ( k-point: 8 -1.156 -1.154 -1.153 -1.147 -1.057 -1.044 -1.028 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -1.009 -1.000 -0.943 -0.912 -0.866 -0.859 -0.846 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.833 -0.826 -0.825 -0.823 -0.808 -0.806 -0.801 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.798 -0.788 -0.785 -0.784 -0.768 -0.739 -0.719 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.716 -0.711 -0.709 -0.702 -0.692 -0.682 -0.680 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.646 -0.606 -0.606 -0.605 -0.593 -0.593 -0.588 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.583 -0.566 -0.564 -0.558 -0.557 -0.552 -0.552 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.533 -0.507 -0.506 -0.474 -0.414 -0.345 -0.273 (1.036) (0.003) (0.001) (0.000) (0.000) (0.000) (0.000) -0.197 -0.140 -0.109 -0.020 0.038 0.102 0.167 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.225 0.273 0.326 0.336 (0.000) (0.000) (0.000) (0.000) ( k-point: 9 -1.173 -1.173 -1.171 -1.170 -1.049 -1.043 -1.008 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -1.003 -0.971 -0.945 -0.872 -0.869 -0.852 -0.851 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.846 -0.844 -0.838 -0.836 -0.825 -0.824 -0.819 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.819 -0.789 -0.787 -0.778 -0.774 -0.731 -0.721 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.693 -0.692 -0.681 -0.674 -0.663 -0.662 -0.610 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.596 -0.593 -0.592 -0.588 -0.586 -0.569 -0.569 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.552 -0.551 -0.541 -0.535 -0.531 -0.519 -0.497 (1.000) (1.000) (1.001) (1.024) (1.065) (0.511) (0.000) -0.487 -0.485 -0.389 -0.343 -0.325 -0.275 -0.211 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) -0.165 -0.137 -0.100 -0.075 -0.038 0.008 0.050 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.092 (0.000) ( k-point: 10 -1.201 -1.201 -1.185 -1.184 -1.045 -1.042 -1.009 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -1.009 -0.910 -0.885 -0.882 -0.882 -0.875 -0.863 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.863 -0.860 -0.856 -0.854 -0.851 -0.847 -0.822 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.815 -0.804 -0.798 -0.797 -0.797 -0.704 -0.692 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.685 -0.678 -0.666 -0.665 -0.602 -0.592 -0.587 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.572 -0.561 -0.552 -0.548 -0.548 -0.547 -0.537 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.009) -0.521 -0.521 -0.514 -0.492 -0.473 -0.456 -0.453 (0.720) (0.684) (0.103) (0.000) (0.000) (0.000) (0.000) -0.442 -0.295 -0.223 -0.158 -0.074 -0.014 0.024 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.067 0.118 0.150 0.220 0.221 (0.000) (0.000) (0.000) (0.000) (0.000) ( MAX AND MIN OF CHARGE DENSITY 1008.3998 0.0000 MAX AND MIN COMPLEX COMPONENT 0.34E-12 -0.38E-12 NUMBER OF UNCONVERGED POTENTIAL COMPONENTS: 1244 LARGEST POTENTIAL DIFFERENCE: 3.57593 WITH KINETIC ENERGY: 0.011417 ITERATION NUMBER 16 : --------------------- BAND ENERGY = -16.0662188905 0.04521795 HXC CORRECTION = 6730.0885445295 130.94219534 ------------------------------------------------------- KINETIC ENERGY = 486.2439371057 -1.80186583 IONIC ENERGY = -6657.9055655270 ************ NONLOCAL ENERGY = -574.4931349986 2.39576990 HARTREE ENERGY = 3553.8453195637 137.64328192 EXCHANGE CORRELATION = -96.9897223615 0.23222400 ------------------------------------------------------- ALPHA TERM = 102.2243847506 0.00000000 EWALD TERM = 2636.7574841220 0.00000000 SMEARING CORRECTION = 0.0002694429 -0.00058204 MAGNETIC CORRECTION = 0.0000000000 0.00000000 ------------------------------------------------------- NON-VARIATIONAL ETOT = -550.3171626236 6.97823750 TOTAL ENERGY = -550.3170279022 6.97794648 time for potential mixing 586.771055459976196 725 SCFLOOP # H*Psi AFTER ITERATION 16 590.385779976844788 SCFLOOP TIME BEFORE ITERATION 17 MAX AND MIN OF POTENTIAL 3.8328 -1.3209 MAX AND MIN COMPLEX COMPONENT 0.98E-15 -0.12E-14 after 3 iter., residual error = 0.864796E-04 after 3 iter., residual error = 0.956065E-04 after 3 iter., residual error = 0.102207E-03 after 3 iter., residual error = 0.118596E-03 after 3 iter., residual error = 0.106499E-03 after 3 iter., residual error = 0.120016E-03 after 3 iter., residual error = 0.147661E-03 after 3 iter., residual error = 0.131386E-03 after 3 iter., residual error = 0.163607E-03 after 3 iter., residual error = 0.392363E-03 The Fermi level (includes vxc(0)) is -0.51551296 Ry vxc0(1)= -0.62548547 Ry k-point: 1 -1.262 -1.230 -1.229 -1.158 -1.095 -1.087 -1.084 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -1.045 -1.015 -0.991 -0.977 -0.964 -0.957 -0.956 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.900 -0.900 -0.898 -0.888 -0.882 -0.839 -0.839 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.837 -0.837 -0.811 -0.761 -0.760 -0.752 -0.748 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.740 -0.730 -0.711 -0.711 -0.691 -0.681 -0.679 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.669 -0.668 -0.662 -0.660 -0.626 -0.610 -0.605 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.599 -0.595 -0.584 -0.570 -0.570 -0.569 -0.560 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.541 -0.533 -0.512 -0.505 -0.499 -0.498 -0.496 (1.000) (1.013) (0.154) (0.007) (0.000) (0.000) (0.000) -0.496 -0.450 -0.412 -0.275 -0.258 0.046 0.067 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.166 0.196 0.288 0.296 0.354 0.468 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) ( k-point: 2 -1.222 -1.219 -1.185 -1.131 -1.122 -1.080 -1.072 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -1.055 -1.023 -0.998 -0.971 -0.966 -0.927 -0.920 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.885 -0.876 -0.856 -0.855 -0.852 -0.839 -0.820 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.820 -0.798 -0.796 -0.784 -0.749 -0.740 -0.740 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.737 -0.708 -0.700 -0.698 -0.694 -0.693 -0.692 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.685 -0.678 -0.667 -0.663 -0.649 -0.626 -0.622 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.616 -0.616 -0.606 -0.585 -0.578 -0.563 -0.552 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.549 -0.544 -0.527 -0.517 -0.511 -0.496 -0.488 (1.000) (1.000) (1.077) (0.579) (0.120) (0.000) (0.000) -0.467 -0.366 -0.310 -0.170 -0.140 0.033 0.093 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.113 0.210 0.223 0.255 0.343 0.380 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) ( k-point: 3 -1.211 -1.204 -1.157 -1.103 -1.102 -1.085 -1.075 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -1.045 -1.005 -1.002 -0.961 -0.920 -0.890 -0.890 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.873 -0.862 -0.852 -0.849 -0.810 -0.808 -0.793 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.792 -0.779 -0.758 -0.753 -0.741 -0.733 -0.731 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.720 -0.712 -0.701 -0.701 -0.696 -0.689 -0.685 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.681 -0.679 -0.659 -0.655 -0.647 -0.644 -0.626 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.613 -0.609 -0.581 -0.570 -0.561 -0.561 -0.548 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.539 -0.537 -0.516 -0.511 -0.506 -0.498 -0.463 (1.000) (1.002) (0.422) (0.084) (0.010) (0.000) (0.000) -0.385 -0.291 -0.206 -0.188 -0.048 -0.033 0.012 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.057 0.103 0.164 0.184 0.203 0.255 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) ( k-point: 4 -1.215 -1.212 -1.143 -1.122 -1.095 -1.095 -1.045 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -1.035 -0.998 -0.986 -0.903 -0.893 -0.886 -0.881 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.854 -0.842 -0.842 -0.837 -0.826 -0.810 -0.764 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.761 -0.755 -0.747 -0.743 -0.736 -0.727 -0.726 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.718 -0.708 -0.707 -0.706 -0.694 -0.693 -0.678 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.662 -0.656 -0.655 -0.653 -0.628 -0.619 -0.618 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.588 -0.569 -0.557 -0.556 -0.534 -0.533 -0.530 (1.000) (1.000) (1.000) (1.000) (1.009) (1.017) (1.042) -0.514 -0.514 -0.512 -0.462 -0.452 -0.414 -0.413 (0.292) (0.285) (0.139) (0.000) (0.000) (0.000) (0.000) -0.365 -0.346 -0.240 -0.239 -0.123 -0.087 -0.060 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) -0.057 0.075 0.084 (0.000) (0.000) (0.000) ( k-point: 5 -1.181 -1.180 -1.174 -1.115 -1.114 -1.106 -1.097 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -1.060 -1.017 -1.006 -0.988 -0.928 -0.893 -0.882 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.847 -0.847 -0.846 -0.839 -0.823 -0.821 -0.787 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.787 -0.783 -0.780 -0.777 -0.765 -0.752 -0.750 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.750 -0.729 -0.721 -0.720 -0.718 -0.685 -0.683 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.673 -0.673 -0.665 -0.653 -0.643 -0.642 -0.621 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.615 -0.607 -0.597 -0.596 -0.579 -0.578 -0.572 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.565 -0.555 -0.537 -0.504 -0.500 -0.500 -0.448 (1.000) (1.000) (1.003) (0.002) (0.000) (0.000) (0.000) -0.396 -0.295 -0.233 -0.099 -0.058 0.091 0.099 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.141 0.160 0.250 0.302 0.320 0.409 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) ( k-point: 6 -1.181 -1.174 -1.157 -1.132 -1.109 -1.091 -1.078 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -1.031 -1.028 -1.008 -0.954 -0.880 -0.866 -0.862 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.841 -0.836 -0.819 -0.816 -0.805 -0.804 -0.795 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.789 -0.777 -0.772 -0.768 -0.761 -0.740 -0.740 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.739 -0.739 -0.726 -0.712 -0.696 -0.679 -0.676 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.673 -0.655 -0.648 -0.640 -0.634 -0.634 -0.615 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.614 -0.592 -0.586 -0.583 -0.561 -0.560 -0.543 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.542 -0.537 -0.505 -0.505 -0.494 -0.441 -0.376 (1.000) (1.002) (0.007) (0.005) (0.000) (0.000) (0.000) -0.304 -0.212 -0.167 -0.122 0.002 0.023 0.068 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.102 0.161 0.207 0.223 0.251 (0.000) (0.000) (0.000) (0.000) (0.000) ( k-point: 7 -1.197 -1.194 -1.153 -1.148 -1.105 -1.095 -1.041 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -1.026 -1.017 -1.007 -0.874 -0.872 -0.850 -0.847 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.842 -0.833 -0.825 -0.815 -0.811 -0.810 -0.797 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.793 -0.788 -0.774 -0.767 -0.763 -0.742 -0.742 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.724 -0.718 -0.692 -0.674 -0.674 -0.673 -0.656 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.654 -0.644 -0.642 -0.638 -0.627 -0.618 -0.616 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.591 -0.563 -0.557 -0.552 -0.537 -0.532 -0.525 (1.000) (1.000) (1.000) (1.000) (1.002) (1.027) (1.073) -0.498 -0.497 -0.469 -0.411 -0.391 -0.361 -0.336 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) -0.261 -0.248 -0.179 -0.170 -0.099 -0.079 -0.022 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) -0.010 (0.000) ( k-point: 8 -1.183 -1.180 -1.179 -1.173 -1.082 -1.070 -1.054 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -1.036 -1.025 -0.973 -0.928 -0.876 -0.864 -0.853 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.839 -0.830 -0.828 -0.824 -0.801 -0.801 -0.797 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.790 -0.784 -0.782 -0.781 -0.768 -0.740 -0.730 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.716 -0.714 -0.704 -0.704 -0.692 -0.686 -0.684 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.646 -0.606 -0.602 -0.602 -0.590 -0.587 -0.583 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.580 -0.565 -0.563 -0.554 -0.554 -0.548 -0.548 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.535 -0.502 -0.501 -0.474 -0.414 -0.346 -0.273 (1.005) (0.001) (0.000) (0.000) (0.000) (0.000) (0.000) -0.198 -0.158 -0.109 -0.022 0.020 0.100 0.167 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.206 0.271 0.322 0.333 (0.000) (0.000) (0.000) (0.000) ( k-point: 9 -1.200 -1.199 -1.198 -1.196 -1.073 -1.067 -1.034 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -1.028 -0.996 -0.971 -0.879 -0.878 -0.866 -0.859 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.850 -0.846 -0.838 -0.836 -0.821 -0.820 -0.815 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.814 -0.786 -0.785 -0.776 -0.772 -0.734 -0.725 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.699 -0.698 -0.680 -0.673 -0.666 -0.665 -0.614 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.596 -0.588 -0.588 -0.584 -0.583 -0.566 -0.566 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.550 -0.549 -0.543 -0.531 -0.527 -0.514 -0.497 (1.000) (1.000) (1.000) (1.033) (1.079) (0.311) (0.000) -0.484 -0.483 -0.395 -0.357 -0.324 -0.275 -0.213 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) -0.170 -0.137 -0.097 -0.071 -0.041 0.002 0.049 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.091 (0.000) ( k-point: 10 -1.226 -1.226 -1.211 -1.211 -1.070 -1.067 -1.031 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -1.030 -0.935 -0.913 -0.891 -0.890 -0.885 -0.872 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.863 -0.858 -0.856 -0.855 -0.852 -0.848 -0.817 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.812 -0.804 -0.800 -0.793 -0.793 -0.704 -0.692 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.687 -0.678 -0.674 -0.674 -0.610 -0.603 -0.586 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.571 -0.560 -0.550 -0.547 -0.540 -0.539 -0.534 (1.000) (1.000) (1.000) (1.000) (1.000) (1.001) (1.010) -0.520 -0.519 -0.504 -0.484 -0.468 -0.454 -0.453 (0.802) (0.765) (0.002) (0.000) (0.000) (0.000) (0.000) -0.452 -0.298 -0.222 -0.159 -0.076 -0.026 0.014 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.060 0.107 0.149 0.210 0.220 (0.000) (0.000) (0.000) (0.000) (0.000) ( MAX AND MIN OF CHARGE DENSITY 1016.4965 0.0000 MAX AND MIN COMPLEX COMPONENT 0.35E-12 -0.38E-12 NUMBER OF UNCONVERGED POTENTIAL COMPONENTS: 1230 LARGEST POTENTIAL DIFFERENCE: 3.93605 WITH KINETIC ENERGY: 0.011417 ITERATION NUMBER 17 : --------------------- BAND ENERGY = -16.5514302679 -0.48521138 HXC CORRECTION = 6756.6902479865 26.60170346 ------------------------------------------------------- KINETIC ENERGY = 486.6956483028 0.45171120 IONIC ENERGY = -6684.8822781292 -26.97671260 NONLOCAL ENERGY = -575.0550484280 -0.56191343 HARTREE ENERGY = 3584.6145672975 30.76924773 EXCHANGE CORRELATION = -97.0400392024 -0.05031684 ------------------------------------------------------- ALPHA TERM = 102.2243847506 0.00000000 EWALD TERM = 2636.7574841220 0.00000000 SMEARING CORRECTION = 0.0000397866 -0.00022966 MAGNETIC CORRECTION = 0.0000000000 0.00000000 ------------------------------------------------------- NON-VARIATIONAL ETOT = -546.6852613934 3.63190123 TOTAL ENERGY = -546.6852415001 3.63178640 time for potential mixing 618.622957229614258 765 SCFLOOP # H*Psi AFTER ITERATION 17 622.237681746482849 SCFLOOP TIME BEFORE ITERATION 18 MAX AND MIN OF POTENTIAL 3.8217 -1.2916 MAX AND MIN COMPLEX COMPONENT 0.10E-14 -0.12E-14 after 3 iter., residual error = 0.830382E-04 after 3 iter., residual error = 0.835138E-04 after 3 iter., residual error = 0.866595E-04 after 3 iter., residual error = 0.887416E-04 after 3 iter., residual error = 0.973009E-04 after 3 iter., residual error = 0.105472E-03 after 3 iter., residual error = 0.119165E-03 after 3 iter., residual error = 0.118877E-03 after 3 iter., residual error = 0.145978E-03 after 3 iter., residual error = 0.286467E-03 The Fermi level (includes vxc(0)) is -0.52209994 Ry vxc0(1)= -0.62538961 Ry k-point: 1 -1.239 -1.197 -1.195 -1.122 -1.070 -1.060 -1.046 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -1.024 -0.990 -0.968 -0.962 -0.944 -0.940 -0.918 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.893 -0.890 -0.890 -0.888 -0.880 -0.850 -0.849 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.846 -0.845 -0.800 -0.767 -0.767 -0.741 -0.741 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.733 -0.721 -0.718 -0.717 -0.689 -0.689 -0.684 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.678 -0.676 -0.654 -0.653 -0.631 -0.618 -0.613 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.608 -0.601 -0.588 -0.578 -0.575 -0.574 -0.567 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.549 -0.540 -0.522 -0.514 -0.505 -0.504 -0.504 (1.000) (1.014) (0.383) (0.025) (0.000) (0.000) (0.000) -0.503 -0.453 -0.411 -0.280 -0.263 0.044 0.065 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.168 0.207 0.294 0.306 0.356 0.467 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) ( k-point: 2 -1.197 -1.185 -1.150 -1.097 -1.090 -1.043 -1.037 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -1.023 -0.988 -0.980 -0.938 -0.933 -0.928 -0.924 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.875 -0.872 -0.854 -0.853 -0.847 -0.833 -0.830 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.830 -0.806 -0.804 -0.772 -0.750 -0.746 -0.734 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.728 -0.707 -0.706 -0.705 -0.697 -0.697 -0.688 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.686 -0.683 -0.675 -0.670 -0.651 -0.636 -0.630 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.624 -0.624 -0.607 -0.592 -0.585 -0.569 -0.558 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.556 -0.552 -0.535 -0.523 -0.516 -0.504 -0.496 (1.000) (1.000) (1.059) (0.509) (0.064) (0.000) (0.000) -0.468 -0.367 -0.308 -0.175 -0.143 0.052 0.091 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.111 0.209 0.233 0.260 0.340 0.366 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) ( k-point: 3 -1.177 -1.173 -1.122 -1.070 -1.065 -1.054 -1.038 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -1.015 -0.970 -0.966 -0.925 -0.906 -0.891 -0.891 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.864 -0.863 -0.857 -0.845 -0.819 -0.818 -0.790 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.787 -0.773 -0.763 -0.757 -0.736 -0.729 -0.728 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.713 -0.709 -0.706 -0.705 -0.699 -0.697 -0.693 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.691 -0.688 -0.668 -0.665 -0.654 -0.651 -0.628 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.620 -0.614 -0.586 -0.577 -0.565 -0.565 -0.552 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.548 -0.546 -0.522 -0.516 -0.514 -0.506 -0.465 (1.000) (1.001) (0.423) (0.060) (0.021) (0.000) (0.000) -0.385 -0.288 -0.189 -0.187 -0.049 -0.020 0.009 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.053 0.100 0.165 0.182 0.200 0.252 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) ( k-point: 4 -1.181 -1.179 -1.107 -1.086 -1.060 -1.060 -1.012 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -1.005 -0.963 -0.951 -0.894 -0.887 -0.877 -0.877 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.847 -0.846 -0.839 -0.835 -0.830 -0.804 -0.759 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.757 -0.752 -0.751 -0.748 -0.733 -0.730 -0.729 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.720 -0.717 -0.714 -0.710 -0.701 -0.700 -0.677 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.668 -0.663 -0.661 -0.658 -0.630 -0.620 -0.619 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.593 -0.574 -0.563 -0.562 -0.541 -0.541 -0.534 (1.000) (1.000) (1.000) (1.000) (1.008) (1.010) (1.074) -0.521 -0.521 -0.504 -0.459 -0.455 -0.422 -0.422 (0.319) (0.313) (0.000) (0.000) (0.000) (0.000) (0.000) -0.366 -0.348 -0.247 -0.245 -0.106 -0.080 -0.065 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) -0.061 0.077 0.086 (0.000) (0.000) (0.000) ( k-point: 5 -1.155 -1.145 -1.140 -1.080 -1.079 -1.074 -1.063 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -1.025 -0.984 -0.976 -0.952 -0.913 -0.897 -0.882 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.839 -0.839 -0.839 -0.834 -0.827 -0.821 -0.799 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.799 -0.790 -0.787 -0.771 -0.767 -0.757 -0.745 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.743 -0.734 -0.724 -0.716 -0.713 -0.692 -0.690 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.683 -0.683 -0.672 -0.660 -0.648 -0.646 -0.627 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.625 -0.609 -0.602 -0.601 -0.584 -0.583 -0.579 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.573 -0.560 -0.542 -0.509 -0.508 -0.506 -0.451 (1.000) (1.000) (1.004) (0.001) (0.001) (0.000) (0.000) -0.396 -0.296 -0.231 -0.103 -0.061 0.111 0.117 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.141 0.159 0.249 0.303 0.321 0.405 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) ( k-point: 6 -1.145 -1.142 -1.122 -1.099 -1.075 -1.055 -1.045 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.996 -0.993 -0.979 -0.923 -0.866 -0.864 -0.860 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.837 -0.834 -0.819 -0.815 -0.805 -0.804 -0.799 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.796 -0.777 -0.774 -0.769 -0.756 -0.748 -0.748 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.745 -0.745 -0.719 -0.709 -0.700 -0.685 -0.679 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.678 -0.661 -0.656 -0.644 -0.640 -0.640 -0.622 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.621 -0.596 -0.593 -0.587 -0.565 -0.565 -0.551 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.551 -0.540 -0.514 -0.513 -0.497 -0.443 -0.377 (1.000) (1.012) (0.021) (0.014) (0.000) (0.000) (0.000) -0.304 -0.210 -0.146 -0.121 0.000 0.031 0.066 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.098 0.154 0.209 0.219 0.249 (0.000) (0.000) (0.000) (0.000) (0.000) ( k-point: 7 -1.162 -1.159 -1.118 -1.114 -1.070 -1.060 -1.007 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.993 -0.984 -0.977 -0.864 -0.863 -0.847 -0.847 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.838 -0.832 -0.822 -0.817 -0.811 -0.806 -0.795 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.793 -0.783 -0.778 -0.773 -0.759 -0.751 -0.748 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.728 -0.724 -0.694 -0.682 -0.682 -0.677 -0.661 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.660 -0.646 -0.644 -0.643 -0.633 -0.618 -0.617 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.593 -0.569 -0.563 -0.558 -0.541 -0.539 -0.528 (1.000) (1.000) (1.000) (1.000) (1.008) (1.017) (0.963) -0.506 -0.504 -0.457 -0.402 -0.394 -0.365 -0.338 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) -0.264 -0.247 -0.185 -0.178 -0.088 -0.069 -0.028 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) -0.015 (0.000) ( k-point: 8 -1.147 -1.146 -1.144 -1.138 -1.050 -1.037 -1.019 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -1.001 -0.993 -0.934 -0.908 -0.865 -0.860 -0.847 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.835 -0.828 -0.827 -0.825 -0.810 -0.808 -0.803 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.801 -0.791 -0.786 -0.786 -0.770 -0.741 -0.720 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.719 -0.713 -0.711 -0.702 -0.694 -0.684 -0.682 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.648 -0.610 -0.610 -0.607 -0.597 -0.596 -0.592 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.587 -0.569 -0.568 -0.562 -0.560 -0.556 -0.556 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.535 -0.511 -0.510 -0.475 -0.415 -0.346 -0.274 (1.068) (0.003) (0.001) (0.000) (0.000) (0.000) (0.000) -0.198 -0.138 -0.110 -0.021 0.043 0.102 0.167 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.216 0.271 0.322 0.332 (0.000) (0.000) (0.000) (0.000) ( k-point: 9 -1.165 -1.165 -1.163 -1.162 -1.042 -1.036 -1.001 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.997 -0.964 -0.938 -0.872 -0.869 -0.852 -0.850 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.847 -0.845 -0.840 -0.838 -0.827 -0.825 -0.820 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.820 -0.792 -0.789 -0.780 -0.777 -0.732 -0.723 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.695 -0.694 -0.683 -0.678 -0.665 -0.663 -0.612 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.599 -0.596 -0.596 -0.592 -0.590 -0.573 -0.573 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.555 -0.555 -0.543 -0.538 -0.534 -0.523 -0.498 (1.000) (1.000) (1.003) (1.032) (1.073) (0.476) (0.000) -0.491 -0.489 -0.388 -0.338 -0.326 -0.276 -0.212 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) -0.165 -0.138 -0.102 -0.077 -0.039 0.005 0.042 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.088 (0.000) ( k-point: 10 -1.193 -1.192 -1.176 -1.176 -1.039 -1.036 -1.004 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -1.004 -0.903 -0.886 -0.882 -0.876 -0.873 -0.865 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.863 -0.862 -0.857 -0.856 -0.850 -0.847 -0.824 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.816 -0.805 -0.801 -0.800 -0.799 -0.707 -0.695 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.688 -0.681 -0.667 -0.666 -0.603 -0.594 -0.589 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.576 -0.565 -0.556 -0.552 -0.551 -0.550 -0.541 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.009) -0.526 -0.525 -0.517 -0.497 -0.478 -0.462 -0.458 (0.750) (0.714) (0.066) (0.000) (0.000) (0.000) (0.000) -0.439 -0.294 -0.224 -0.158 -0.074 -0.011 0.028 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.068 0.120 0.150 0.220 0.221 (0.000) (0.000) (0.000) (0.000) (0.000) ( MAX AND MIN OF CHARGE DENSITY 1006.6422 0.0000 MAX AND MIN COMPLEX COMPONENT 0.35E-12 -0.38E-12 NUMBER OF UNCONVERGED POTENTIAL COMPONENTS: 1214 LARGEST POTENTIAL DIFFERENCE: 3.49119 WITH KINETIC ENERGY: 0.011417 ITERATION NUMBER 18 : --------------------- BAND ENERGY = -16.0297223902 0.52170788 HXC CORRECTION = 6723.8335413992 -32.85670659 ------------------------------------------------------- KINETIC ENERGY = 486.8249436709 0.12929537 IONIC ENERGY = -6651.4018103912 33.48046774 NONLOCAL ENERGY = -575.2863970691 -0.23134864 HARTREE ENERGY = 3546.6482466357 -37.96632066 EXCHANGE CORRELATION = -97.0374556525 0.00258355 ------------------------------------------------------- ALPHA TERM = 102.2243847506 0.00000000 EWALD TERM = 2636.7574841220 0.00000000 SMEARING CORRECTION = 0.0000878942 0.00004811 MAGNETIC CORRECTION = 0.0000000000 0.00000000 ------------------------------------------------------- NON-VARIATIONAL ETOT = -551.2705599865 -4.58529859 TOTAL ENERGY = -551.2705160394 -4.58527454 time for potential mixing 650.580838203430176 805 SCFLOOP # H*Psi AFTER ITERATION 18 654.195566296577454 SCFLOOP TIME BEFORE ITERATION 19 MAX AND MIN OF POTENTIAL 3.8345 -1.2418 MAX AND MIN COMPLEX COMPONENT 0.11E-14 -0.12E-14 after 3 iter., residual error = 0.301659E-03 after 3 iter., residual error = 0.306628E-03 after 3 iter., residual error = 0.324333E-03 after 3 iter., residual error = 0.348490E-03 after 3 iter., residual error = 0.390434E-03 after 3 iter., residual error = 0.434085E-03 after 3 iter., residual error = 0.512706E-03 after 3 iter., residual error = 0.575987E-03 after 3 iter., residual error = 0.635915E-03 after 5 iter., residual error = 0.752471E-03 The Fermi level (includes vxc(0)) is -0.52612184 Ry vxc0(1)= -0.62524840 Ry k-point: 1 -1.203 -1.146 -1.138 -1.065 -1.058 -1.035 -0.989 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.984 -0.982 -0.963 -0.921 -0.902 -0.902 -0.901 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.899 -0.890 -0.883 -0.856 -0.853 -0.853 -0.849 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.842 -0.841 -0.795 -0.773 -0.773 -0.748 -0.745 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.738 -0.725 -0.725 -0.723 -0.696 -0.694 -0.685 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.682 -0.679 -0.664 -0.661 -0.631 -0.625 -0.624 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.611 -0.605 -0.591 -0.584 -0.580 -0.578 -0.565 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.549 -0.545 -0.521 -0.516 -0.513 -0.508 -0.507 (1.001) (1.010) (0.076) (0.008) (0.001) (0.000) (0.000) -0.507 -0.457 -0.407 -0.282 -0.265 0.039 0.059 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.165 0.222 0.293 0.335 0.368 0.464 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) ( k-point: 2 -1.159 -1.130 -1.095 -1.050 -1.048 -0.995 -0.989 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.978 -0.961 -0.939 -0.929 -0.927 -0.886 -0.881 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.877 -0.872 -0.862 -0.858 -0.842 -0.835 -0.828 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.828 -0.807 -0.806 -0.771 -0.755 -0.751 -0.741 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.735 -0.713 -0.712 -0.709 -0.702 -0.702 -0.696 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.694 -0.692 -0.681 -0.675 -0.657 -0.636 -0.635 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.620 -0.619 -0.619 -0.597 -0.583 -0.573 -0.567 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.561 -0.547 -0.532 -0.532 -0.523 -0.505 -0.500 (1.000) (1.002) (0.960) (0.926) (0.160) (0.000) (0.000) -0.466 -0.369 -0.303 -0.177 -0.145 0.081 0.088 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.106 0.207 0.238 0.268 0.337 0.357 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) ( k-point: 3 -1.124 -1.122 -1.068 -1.021 -1.021 -1.004 -0.979 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.965 -0.923 -0.920 -0.904 -0.903 -0.888 -0.871 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.868 -0.864 -0.859 -0.846 -0.817 -0.817 -0.796 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.793 -0.772 -0.768 -0.765 -0.741 -0.739 -0.736 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.717 -0.717 -0.715 -0.711 -0.706 -0.706 -0.699 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.691 -0.687 -0.670 -0.664 -0.658 -0.656 -0.628 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.616 -0.615 -0.588 -0.578 -0.578 -0.572 -0.557 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.553 -0.540 -0.530 -0.528 -0.514 -0.506 -0.465 (1.000) (1.054) (0.760) (0.612) (0.001) (0.000) (0.000) -0.382 -0.283 -0.182 -0.162 -0.046 -0.010 0.008 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.049 0.101 0.166 0.178 0.196 0.251 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) ( k-point: 4 -1.129 -1.127 -1.051 -1.031 -1.007 -1.006 -0.965 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.965 -0.921 -0.916 -0.887 -0.882 -0.880 -0.877 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.851 -0.849 -0.838 -0.829 -0.815 -0.803 -0.763 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.761 -0.760 -0.758 -0.744 -0.738 -0.734 -0.732 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.727 -0.724 -0.723 -0.713 -0.703 -0.701 -0.672 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.669 -0.666 -0.665 -0.658 -0.631 -0.622 -0.621 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.593 -0.574 -0.570 -0.565 -0.542 -0.540 -0.533 (1.000) (1.000) (1.000) (1.000) (1.031) (1.053) (1.010) -0.525 -0.525 -0.499 -0.462 -0.454 -0.425 -0.425 (0.272) (0.266) (0.000) (0.000) (0.000) (0.000) (0.000) -0.365 -0.350 -0.252 -0.251 -0.085 -0.067 -0.058 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) -0.052 0.074 0.084 (0.000) (0.000) (0.000) ( k-point: 5 -1.115 -1.086 -1.086 -1.030 -1.025 -1.025 -1.011 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.977 -0.944 -0.929 -0.904 -0.899 -0.895 -0.877 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.851 -0.850 -0.842 -0.839 -0.830 -0.823 -0.804 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.804 -0.789 -0.787 -0.775 -0.772 -0.761 -0.749 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.744 -0.744 -0.728 -0.724 -0.719 -0.697 -0.695 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.676 -0.676 -0.671 -0.662 -0.660 -0.658 -0.623 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.623 -0.619 -0.614 -0.607 -0.589 -0.587 -0.573 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.572 -0.568 -0.542 -0.513 -0.512 -0.506 -0.453 (1.000) (1.000) (1.028) (0.001) (0.001) (0.000) (0.000) -0.393 -0.297 -0.226 -0.105 -0.063 0.127 0.142 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.146 0.168 0.248 0.304 0.320 0.399 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) ( k-point: 6 -1.091 -1.089 -1.067 -1.048 -1.023 -1.000 -0.995 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.946 -0.946 -0.940 -0.886 -0.873 -0.859 -0.855 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.847 -0.843 -0.824 -0.821 -0.812 -0.808 -0.802 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.799 -0.779 -0.778 -0.772 -0.757 -0.753 -0.753 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.751 -0.751 -0.719 -0.714 -0.704 -0.689 -0.681 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.680 -0.656 -0.654 -0.654 -0.649 -0.641 -0.623 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.621 -0.596 -0.592 -0.584 -0.573 -0.573 -0.557 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.557 -0.541 -0.517 -0.517 -0.496 -0.442 -0.377 (1.000) (1.036) (0.015) (0.010) (0.000) (0.000) (0.000) -0.302 -0.207 -0.116 -0.114 0.001 0.036 0.066 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.094 0.154 0.208 0.217 0.246 (0.000) (0.000) (0.000) (0.000) (0.000) ( k-point: 7 -1.107 -1.105 -1.063 -1.062 -1.019 -1.007 -0.959 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.948 -0.941 -0.937 -0.868 -0.864 -0.861 -0.859 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.834 -0.831 -0.824 -0.819 -0.813 -0.805 -0.796 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.796 -0.781 -0.781 -0.766 -0.760 -0.749 -0.748 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.730 -0.725 -0.696 -0.690 -0.689 -0.680 -0.666 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.666 -0.647 -0.646 -0.642 -0.635 -0.621 -0.620 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.587 -0.572 -0.556 -0.550 -0.548 -0.545 -0.527 (1.000) (1.000) (1.000) (1.000) (1.002) (1.010) (0.473) -0.509 -0.509 -0.452 -0.401 -0.390 -0.360 -0.337 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) -0.267 -0.250 -0.188 -0.183 -0.072 -0.056 -0.024 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) -0.008 (0.000) ( k-point: 8 -1.093 -1.091 -1.090 -1.084 -1.005 -0.991 -0.967 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.957 -0.954 -0.891 -0.875 -0.861 -0.860 -0.852 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.843 -0.835 -0.835 -0.831 -0.816 -0.811 -0.810 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.807 -0.793 -0.788 -0.784 -0.767 -0.739 -0.721 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.719 -0.719 -0.718 -0.701 -0.691 -0.691 -0.686 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.645 -0.612 -0.604 -0.600 -0.600 -0.596 -0.595 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.590 -0.584 -0.581 -0.570 -0.570 -0.557 -0.557 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.531 -0.515 -0.514 -0.473 -0.413 -0.344 -0.273 (0.889) (0.003) (0.002) (0.000) (0.000) (0.000) (0.000) -0.197 -0.108 -0.108 -0.018 0.070 0.117 0.166 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.230 0.268 0.318 0.327 (0.000) (0.000) (0.000) (0.000) ( k-point: 9 -1.112 -1.111 -1.108 -1.107 -1.000 -0.995 -0.964 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.963 -0.918 -0.895 -0.872 -0.866 -0.860 -0.854 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.850 -0.850 -0.846 -0.842 -0.828 -0.824 -0.814 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.805 -0.789 -0.786 -0.776 -0.773 -0.729 -0.722 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.701 -0.700 -0.687 -0.681 -0.665 -0.664 -0.610 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.605 -0.603 -0.597 -0.596 -0.596 -0.574 -0.574 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.557 -0.555 -0.543 -0.542 -0.537 -0.525 -0.499 (1.000) (1.000) (1.019) (1.033) (1.083) (0.268) (0.000) -0.498 -0.489 -0.386 -0.328 -0.312 -0.273 -0.208 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) -0.164 -0.139 -0.103 -0.078 -0.031 0.011 0.042 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.091 (0.000) ( k-point: 10 -1.140 -1.139 -1.122 -1.121 -0.999 -0.997 -0.982 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.982 -0.890 -0.889 -0.880 -0.880 -0.878 -0.874 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.862 -0.861 -0.836 -0.833 -0.828 -0.819 -0.808 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.803 -0.801 -0.797 -0.795 -0.794 -0.709 -0.696 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.687 -0.680 -0.671 -0.670 -0.610 -0.603 -0.590 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.581 -0.568 -0.559 -0.557 -0.557 -0.554 -0.542 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.031) -0.527 -0.526 -0.518 -0.502 -0.484 -0.470 -0.465 (0.437) (0.378) (0.018) (0.000) (0.000) (0.000) (0.000) -0.421 -0.291 -0.224 -0.152 -0.069 0.001 0.066 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.077 0.144 0.154 0.224 0.227 (0.000) (0.000) (0.000) (0.000) (0.000) ( MAX AND MIN OF CHARGE DENSITY 989.5150 0.0000 MAX AND MIN COMPLEX COMPONENT 0.34E-12 -0.38E-12 NUMBER OF UNCONVERGED POTENTIAL COMPONENTS: 1092 LARGEST POTENTIAL DIFFERENCE: 4.39692 WITH KINETIC ENERGY: 0.011417 ITERATION NUMBER 19 : --------------------- BAND ENERGY = -15.2069214647 0.82280093 HXC CORRECTION = 6807.4740134283 83.64047203 ------------------------------------------------------- KINETIC ENERGY = 487.1679778863 0.34303422 IONIC ENERGY = -6734.0897532206 -82.68794283 NONLOCAL ENERGY = -575.7591595587 -0.47276249 HARTREE ENERGY = 3632.8914426531 86.24319602 EXCHANGE CORRELATION = -97.0503244039 -0.01286875 ------------------------------------------------------- ALPHA TERM = 102.2243847506 0.00000000 EWALD TERM = 2636.7574841220 0.00000000 SMEARING CORRECTION = -0.0005091616 -0.00059706 MAGNETIC CORRECTION = 0.0000000000 0.00000000 ------------------------------------------------------- NON-VARIATIONAL ETOT = -547.8582023521 3.41235763 TOTAL ENERGY = -547.8584569329 3.41205911 time for potential mixing 683.583541750907898 847 SCFLOOP # H*Psi AFTER ITERATION 19 687.198268413543701 SCFLOOP TIME BEFORE ITERATION 20 MAX AND MIN OF POTENTIAL 3.8362 -1.2765 MAX AND MIN COMPLEX COMPONENT 0.11E-14 -0.12E-14 after 3 iter., residual error = 0.190484E-03 after 3 iter., residual error = 0.202913E-03 after 3 iter., residual error = 0.207807E-03 after 3 iter., residual error = 0.248009E-03 after 3 iter., residual error = 0.219298E-03 after 3 iter., residual error = 0.251714E-03 after 3 iter., residual error = 0.307185E-03 after 3 iter., residual error = 0.281342E-03 after 3 iter., residual error = 0.351821E-03 after 4 iter., residual error = 0.315602E-03 The Fermi level (includes vxc(0)) is -0.51349412 Ry vxc0(1)= -0.62477575 Ry k-point: 1 -1.227 -1.183 -1.178 -1.106 -1.069 -1.056 -1.033 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -1.015 -0.984 -0.957 -0.955 -0.931 -0.930 -0.910 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.906 -0.902 -0.893 -0.892 -0.874 -0.831 -0.831 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.829 -0.829 -0.809 -0.766 -0.764 -0.758 -0.755 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.745 -0.736 -0.710 -0.709 -0.695 -0.683 -0.681 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.669 -0.663 -0.662 -0.661 -0.621 -0.608 -0.607 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.595 -0.594 -0.582 -0.573 -0.572 -0.562 -0.553 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.540 -0.534 -0.509 -0.500 -0.500 -0.498 -0.492 (1.000) (1.003) (0.094) (0.001) (0.001) (0.000) (0.000) -0.491 -0.451 -0.408 -0.275 -0.259 0.038 0.058 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.164 0.208 0.292 0.313 0.350 0.461 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) ( k-point: 2 -1.185 -1.170 -1.136 -1.084 -1.081 -1.030 -1.027 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -1.013 -0.978 -0.975 -0.928 -0.925 -0.923 -0.915 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.886 -0.881 -0.862 -0.860 -0.848 -0.841 -0.811 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.811 -0.792 -0.790 -0.785 -0.754 -0.747 -0.744 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.738 -0.714 -0.708 -0.706 -0.700 -0.688 -0.687 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.686 -0.675 -0.664 -0.659 -0.649 -0.616 -0.616 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.614 -0.610 -0.608 -0.585 -0.575 -0.565 -0.557 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.551 -0.541 -0.519 -0.516 -0.513 -0.490 -0.484 (1.000) (1.000) (0.884) (0.612) (0.328) (0.000) (0.000) -0.461 -0.365 -0.305 -0.170 -0.140 0.059 0.085 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.105 0.205 0.230 0.258 0.338 0.365 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) ( k-point: 3 -1.161 -1.158 -1.109 -1.058 -1.052 -1.044 -1.023 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -1.004 -0.959 -0.954 -0.915 -0.913 -0.896 -0.893 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.877 -0.862 -0.849 -0.848 -0.803 -0.802 -0.798 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.794 -0.777 -0.757 -0.757 -0.748 -0.737 -0.737 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.726 -0.715 -0.706 -0.703 -0.694 -0.688 -0.684 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.674 -0.671 -0.650 -0.645 -0.645 -0.644 -0.625 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.609 -0.608 -0.582 -0.569 -0.569 -0.567 -0.546 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.535 -0.529 -0.513 -0.512 -0.501 -0.491 -0.458 (1.002) (1.031) (0.393) (0.297) (0.001) (0.000) (0.000) -0.380 -0.283 -0.183 -0.182 -0.045 -0.021 0.012 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.057 0.108 0.167 0.176 0.194 0.253 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) ( k-point: 4 -1.167 -1.165 -1.093 -1.072 -1.047 -1.046 -1.003 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.999 -0.953 -0.943 -0.901 -0.892 -0.884 -0.881 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.847 -0.843 -0.833 -0.832 -0.818 -0.805 -0.769 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.766 -0.756 -0.752 -0.743 -0.739 -0.725 -0.723 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.718 -0.706 -0.706 -0.705 -0.691 -0.690 -0.671 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.656 -0.654 -0.653 -0.648 -0.626 -0.618 -0.618 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.588 -0.564 -0.559 -0.556 -0.530 -0.526 -0.526 (1.000) (1.000) (1.000) (1.000) (1.022) (1.070) (1.074) -0.513 -0.513 -0.503 -0.456 -0.453 -0.411 -0.410 (0.380) (0.362) (0.006) (0.000) (0.000) (0.000) (0.000) -0.362 -0.346 -0.237 -0.237 -0.104 -0.088 -0.056 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) -0.053 0.074 0.083 (0.000) (0.000) (0.000) ( k-point: 5 -1.142 -1.128 -1.126 -1.066 -1.066 -1.064 -1.050 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -1.014 -0.973 -0.965 -0.941 -0.910 -0.897 -0.884 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.858 -0.858 -0.850 -0.843 -0.823 -0.822 -0.783 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.780 -0.778 -0.777 -0.774 -0.765 -0.751 -0.750 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.749 -0.737 -0.727 -0.723 -0.718 -0.685 -0.683 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.665 -0.665 -0.656 -0.650 -0.649 -0.643 -0.619 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.609 -0.608 -0.606 -0.598 -0.581 -0.579 -0.563 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.559 -0.557 -0.532 -0.498 -0.496 -0.496 -0.446 (1.000) (1.000) (1.011) (0.000) (0.000) (0.000) (0.000) -0.390 -0.294 -0.227 -0.099 -0.059 0.118 0.120 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.139 0.156 0.246 0.299 0.315 0.403 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) ( k-point: 6 -1.130 -1.127 -1.108 -1.086 -1.062 -1.041 -1.033 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.984 -0.983 -0.972 -0.915 -0.875 -0.871 -0.865 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.849 -0.844 -0.822 -0.822 -0.805 -0.803 -0.794 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.785 -0.775 -0.772 -0.764 -0.757 -0.740 -0.739 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.733 -0.733 -0.726 -0.714 -0.695 -0.678 -0.677 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.671 -0.647 -0.644 -0.643 -0.639 -0.634 -0.611 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.609 -0.591 -0.587 -0.580 -0.564 -0.564 -0.539 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.538 -0.533 -0.502 -0.501 -0.490 -0.436 -0.372 (1.000) (1.005) (0.002) (0.002) (0.000) (0.000) (0.000) -0.299 -0.206 -0.138 -0.117 0.003 0.027 0.068 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.103 0.159 0.206 0.216 0.243 (0.000) (0.000) (0.000) (0.000) (0.000) ( k-point: 7 -1.148 -1.145 -1.104 -1.100 -1.058 -1.047 -0.997 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.984 -0.976 -0.970 -0.872 -0.870 -0.857 -0.856 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.844 -0.826 -0.825 -0.817 -0.809 -0.804 -0.799 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.791 -0.779 -0.770 -0.761 -0.757 -0.737 -0.737 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.717 -0.712 -0.691 -0.679 -0.678 -0.675 -0.659 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.658 -0.643 -0.642 -0.632 -0.624 -0.620 -0.615 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.581 -0.558 -0.552 -0.543 -0.535 -0.527 -0.518 (1.000) (1.000) (1.000) (1.000) (1.002) (1.058) (0.833) -0.497 -0.496 -0.458 -0.399 -0.391 -0.355 -0.332 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) -0.260 -0.247 -0.175 -0.168 -0.084 -0.070 -0.018 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) -0.006 (0.000) ( k-point: 8 -1.133 -1.131 -1.130 -1.125 -1.041 -1.028 -1.006 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.992 -0.986 -0.919 -0.911 -0.873 -0.867 -0.859 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.846 -0.836 -0.833 -0.830 -0.800 -0.795 -0.794 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.786 -0.777 -0.775 -0.773 -0.762 -0.737 -0.735 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.720 -0.713 -0.702 -0.701 -0.693 -0.693 -0.684 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.641 -0.605 -0.594 -0.594 -0.594 -0.585 -0.578 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.576 -0.576 -0.575 -0.548 -0.548 -0.545 -0.545 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.529 -0.498 -0.497 -0.470 -0.409 -0.341 -0.269 (1.028) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) -0.193 -0.132 -0.105 -0.017 0.053 0.106 0.167 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.209 0.267 0.316 0.328 (0.000) (0.000) (0.000) (0.000) ( k-point: 9 -1.151 -1.150 -1.149 -1.148 -1.035 -1.029 -0.994 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.992 -0.954 -0.928 -0.881 -0.874 -0.859 -0.852 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.850 -0.848 -0.842 -0.842 -0.813 -0.813 -0.807 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.806 -0.778 -0.778 -0.770 -0.767 -0.731 -0.726 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.707 -0.705 -0.679 -0.675 -0.668 -0.667 -0.611 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.597 -0.594 -0.589 -0.577 -0.576 -0.564 -0.564 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.547 -0.546 -0.534 -0.527 -0.521 -0.506 -0.489 (1.000) (1.000) (1.004) (1.053) (1.046) (0.028) (0.000) -0.485 -0.484 -0.388 -0.333 -0.321 -0.268 -0.208 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) -0.165 -0.135 -0.094 -0.068 -0.034 0.006 0.047 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.092 (0.000) ( k-point: 10 -1.178 -1.178 -1.163 -1.163 -1.033 -1.030 -1.005 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -1.005 -0.902 -0.893 -0.876 -0.875 -0.866 -0.863 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.858 -0.857 -0.856 -0.855 -0.841 -0.839 -0.810 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.804 -0.796 -0.792 -0.788 -0.788 -0.705 -0.693 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.688 -0.680 -0.680 -0.678 -0.619 -0.615 -0.582 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.574 -0.559 -0.547 -0.545 -0.531 -0.530 -0.530 (1.000) (1.000) (1.000) (1.000) (1.014) (1.023) (1.024) -0.519 -0.518 -0.488 -0.474 -0.468 -0.460 -0.458 (0.928) (0.876) (0.000) (0.000) (0.000) (0.000) (0.000) -0.434 -0.292 -0.218 -0.151 -0.069 -0.003 0.040 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.075 0.124 0.155 0.215 0.226 (0.000) (0.000) (0.000) (0.000) (0.000) ( MAX AND MIN OF CHARGE DENSITY 1004.1721 0.0000 MAX AND MIN COMPLEX COMPONENT 0.36E-12 -0.38E-12 NUMBER OF UNCONVERGED POTENTIAL COMPONENTS: 1158 LARGEST POTENTIAL DIFFERENCE: 4.43792 WITH KINETIC ENERGY: 0.011417 ITERATION NUMBER 20 : --------------------- BAND ENERGY = -15.5711247588 -0.36420329 HXC CORRECTION = 6801.9068521555 -5.56716127 ------------------------------------------------------- KINETIC ENERGY = 486.5690015107 -0.59897638 IONIC ENERGY = -6729.1012579168 4.98849530 NONLOCAL ENERGY = -574.9457205082 0.81343905 HARTREE ENERGY = 3631.0390489489 -1.85239370 EXCHANGE CORRELATION = -97.0141091845 0.03621522 ------------------------------------------------------- ALPHA TERM = 102.2243847506 0.00000000 EWALD TERM = 2636.7574841220 0.00000000 SMEARING CORRECTION = -0.0002362345 0.00027293 MAGNETIC CORRECTION = 0.0000000000 0.00000000 ------------------------------------------------------- NON-VARIATIONAL ETOT = -544.4712863947 3.38691596 TOTAL ENERGY = -544.4714045119 3.38705242 time for potential mixing 715.919868230819702 888 SCFLOOP # H*Psi AFTER ITERATION 20 719.534597158432007 SCFLOOP TIME BEFORE ITERATION 21 MAX AND MIN OF POTENTIAL 3.8791 -1.1994 MAX AND MIN COMPLEX COMPONENT 0.12E-14 -0.13E-14 after 3 iter., residual error = 0.783335E-03 after 3 iter., residual error = 0.831486E-03 after 3 iter., residual error = 0.844208E-03 after 3 iter., residual error = 0.862005E-03 after 3 iter., residual error = 0.917866E-03 after 3 iter., residual error = 0.103298E-02 after 3 iter., residual error = 0.120175E-02 after 3 iter., residual error = 0.110563E-02 after 3 iter., residual error = 0.149696E-02 after 3 iter., residual error = 0.276399E-02 The Fermi level (includes vxc(0)) is -0.51652971 Ry vxc0(1)= -0.62565727 Ry k-point: 1 -1.175 -1.101 -1.082 -1.060 -1.029 -1.013 -0.981 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.974 -0.937 -0.923 -0.913 -0.911 -0.910 -0.907 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.870 -0.851 -0.850 -0.840 -0.840 -0.832 -0.830 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.807 -0.802 -0.787 -0.780 -0.779 -0.755 -0.752 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.736 -0.728 -0.714 -0.713 -0.701 -0.700 -0.688 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.678 -0.673 -0.672 -0.665 -0.635 -0.633 -0.631 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.606 -0.593 -0.585 -0.585 -0.583 -0.583 -0.558 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.556 -0.553 -0.512 -0.508 -0.493 -0.493 -0.490 (1.000) (1.000) (0.099) (0.013) (0.000) (0.000) (0.000) -0.486 -0.460 -0.403 -0.283 -0.266 0.033 0.054 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.162 0.233 0.292 0.358 0.378 0.460 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) ( k-point: 2 -1.128 -1.080 -1.044 -1.031 -1.013 -0.969 -0.954 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.952 -0.937 -0.916 -0.911 -0.890 -0.889 -0.879 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.872 -0.863 -0.836 -0.829 -0.828 -0.824 -0.817 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.816 -0.805 -0.800 -0.766 -0.757 -0.756 -0.747 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.740 -0.724 -0.721 -0.715 -0.703 -0.700 -0.695 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.685 -0.684 -0.680 -0.673 -0.662 -0.633 -0.632 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.627 -0.602 -0.601 -0.599 -0.581 -0.578 -0.577 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.561 -0.540 -0.523 -0.516 -0.507 -0.489 -0.486 (1.000) (1.001) (1.004) (0.325) (0.011) (0.000) (0.000) -0.460 -0.370 -0.297 -0.177 -0.146 0.080 0.100 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.111 0.203 0.238 0.273 0.333 0.349 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) ( k-point: 3 -1.081 -1.073 -1.022 -0.999 -0.980 -0.950 -0.929 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.920 -0.914 -0.913 -0.898 -0.882 -0.871 -0.870 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.861 -0.854 -0.837 -0.823 -0.809 -0.806 -0.797 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.797 -0.774 -0.773 -0.766 -0.750 -0.743 -0.741 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.724 -0.722 -0.717 -0.715 -0.710 -0.707 -0.693 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.677 -0.676 -0.666 -0.657 -0.650 -0.650 -0.630 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.607 -0.607 -0.593 -0.590 -0.584 -0.564 -0.552 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.544 -0.526 -0.525 -0.523 -0.493 -0.489 -0.460 (1.000) (1.082) (1.064) (0.976) (0.000) (0.000) (0.000) -0.378 -0.280 -0.178 -0.140 -0.042 -0.007 0.009 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.048 0.106 0.167 0.174 0.190 0.252 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) ( k-point: 4 -1.081 -1.080 -1.002 -0.990 -0.966 -0.957 -0.926 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.921 -0.916 -0.916 -0.882 -0.881 -0.858 -0.852 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.852 -0.846 -0.827 -0.819 -0.802 -0.801 -0.772 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.771 -0.763 -0.758 -0.748 -0.747 -0.733 -0.730 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.725 -0.724 -0.715 -0.705 -0.693 -0.690 -0.666 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.665 -0.660 -0.659 -0.646 -0.627 -0.622 -0.620 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.587 -0.573 -0.573 -0.558 -0.538 -0.537 -0.529 (1.000) (1.000) (1.000) (1.000) (1.002) (1.003) (1.067) -0.510 -0.505 -0.494 -0.468 -0.445 -0.417 -0.414 (0.040) (0.002) (0.000) (0.000) (0.000) (0.000) (0.000) -0.363 -0.353 -0.253 -0.253 -0.069 -0.057 -0.049 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) -0.041 0.070 0.080 (0.000) (0.000) (0.000) ( k-point: 5 -1.084 -1.038 -1.030 -1.002 -0.977 -0.976 -0.971 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.943 -0.927 -0.909 -0.884 -0.881 -0.864 -0.864 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.859 -0.853 -0.845 -0.833 -0.830 -0.820 -0.807 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.806 -0.780 -0.780 -0.772 -0.766 -0.761 -0.755 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.754 -0.738 -0.733 -0.730 -0.716 -0.698 -0.697 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.674 -0.668 -0.663 -0.655 -0.654 -0.648 -0.638 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.636 -0.614 -0.599 -0.598 -0.592 -0.590 -0.569 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.553 -0.552 -0.533 -0.501 -0.501 -0.497 -0.449 (1.000) (1.000) (1.022) (0.000) (0.000) (0.000) (0.000) -0.388 -0.298 -0.220 -0.104 -0.063 0.124 0.144 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.168 0.187 0.247 0.303 0.319 0.393 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) ( k-point: 6 -1.047 -1.038 -1.016 -1.005 -0.979 -0.955 -0.953 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.916 -0.912 -0.900 -0.885 -0.879 -0.859 -0.852 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.844 -0.839 -0.825 -0.824 -0.814 -0.804 -0.799 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.795 -0.778 -0.775 -0.770 -0.757 -0.754 -0.753 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.744 -0.743 -0.715 -0.715 -0.702 -0.693 -0.682 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.679 -0.666 -0.661 -0.643 -0.629 -0.625 -0.614 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.610 -0.607 -0.605 -0.583 -0.563 -0.562 -0.548 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.547 -0.536 -0.508 -0.504 -0.487 -0.437 -0.373 (1.000) (1.007) (0.018) (0.001) (0.000) (0.000) (0.000) -0.298 -0.205 -0.112 -0.087 0.003 0.037 0.066 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.093 0.156 0.206 0.216 0.241 (0.000) (0.000) (0.000) (0.000) (0.000) ( k-point: 7 -1.058 -1.056 -1.016 -1.013 -0.980 -0.966 -0.921 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.918 -0.909 -0.904 -0.877 -0.875 -0.867 -0.860 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.831 -0.828 -0.821 -0.819 -0.814 -0.799 -0.795 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.792 -0.778 -0.777 -0.753 -0.752 -0.744 -0.738 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.720 -0.718 -0.703 -0.703 -0.687 -0.680 -0.670 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.667 -0.639 -0.636 -0.633 -0.628 -0.618 -0.615 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.575 -0.569 -0.551 -0.541 -0.535 -0.529 -0.518 (1.000) (1.000) (1.000) (1.000) (1.011) (1.070) (0.552) -0.504 -0.503 -0.451 -0.402 -0.377 -0.346 -0.332 (0.001) (0.001) (0.000) (0.000) (0.000) (0.000) (0.000) -0.268 -0.254 -0.187 -0.183 -0.057 -0.045 -0.017 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.000 (0.000) ( k-point: 8 -1.046 -1.040 -1.039 -1.033 -0.970 -0.956 -0.934 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.933 -0.921 -0.892 -0.861 -0.861 -0.851 -0.849 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.847 -0.841 -0.829 -0.817 -0.810 -0.805 -0.801 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.800 -0.790 -0.784 -0.773 -0.758 -0.733 -0.719 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.717 -0.716 -0.715 -0.696 -0.695 -0.695 -0.677 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.639 -0.627 -0.621 -0.606 -0.602 -0.589 -0.585 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.581 -0.580 -0.580 -0.564 -0.564 -0.539 -0.538 (1.000) (1.000) (1.000) (1.000) (1.000) (1.001) (1.002) -0.524 -0.504 -0.503 -0.468 -0.407 -0.340 -0.269 (1.024) (0.001) (0.001) (0.000) (0.000) (0.000) (0.000) -0.193 -0.106 -0.083 -0.015 0.081 0.143 0.165 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.237 0.265 0.312 0.320 (0.000) (0.000) (0.000) (0.000) ( k-point: 9 -1.063 -1.061 -1.058 -1.056 -0.970 -0.966 -0.950 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.949 -0.892 -0.890 -0.873 -0.871 -0.856 -0.856 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.852 -0.844 -0.840 -0.830 -0.818 -0.812 -0.795 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.784 -0.775 -0.768 -0.760 -0.760 -0.717 -0.715 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.706 -0.706 -0.686 -0.681 -0.665 -0.660 -0.625 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.625 -0.606 -0.596 -0.590 -0.589 -0.560 -0.558 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.553 -0.553 -0.530 -0.529 -0.526 -0.522 -0.495 (1.000) (1.000) (1.060) (1.064) (1.082) (0.941) (0.000) -0.485 -0.473 -0.384 -0.326 -0.289 -0.267 -0.204 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) -0.165 -0.139 -0.100 -0.075 -0.022 0.018 0.044 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.094 (0.000) ( k-point: 10 -1.090 -1.090 -1.072 -1.072 -0.977 -0.976 -0.972 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.971 -0.898 -0.896 -0.896 -0.895 -0.873 -0.871 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.863 -0.862 -0.823 -0.821 -0.794 -0.788 -0.786 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.782 -0.780 -0.780 -0.756 -0.743 -0.708 -0.692 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.681 -0.676 -0.674 -0.674 -0.617 -0.611 -0.599 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.596 -0.567 -0.554 -0.552 -0.550 -0.550 -0.534 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.017) -0.509 -0.507 -0.507 -0.502 -0.502 -0.466 -0.441 (0.032) (0.010) (0.008) (0.000) (0.000) (0.000) (0.000) -0.407 -0.292 -0.221 -0.146 -0.065 0.008 0.082 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.103 0.162 0.170 0.226 0.230 (0.000) (0.000) (0.000) (0.000) (0.000) ( MAX AND MIN OF CHARGE DENSITY 973.5057 0.0000 MAX AND MIN COMPLEX COMPONENT 0.34E-12 -0.37E-12 NUMBER OF UNCONVERGED POTENTIAL COMPONENTS: 1310 LARGEST POTENTIAL DIFFERENCE: 5.51258 WITH KINETIC ENERGY: 0.011417 ITERATION NUMBER 21 : --------------------- BAND ENERGY = -14.1220269175 1.44909784 HXC CORRECTION = 6906.6736199456 104.76676779 ------------------------------------------------------- KINETIC ENERGY = 485.5895820985 -0.97941941 IONIC ENERGY = -6832.7663241049 ************ NONLOCAL ENERGY = -573.6189048567 1.32681565 HARTREE ENERGY = 3740.5110159344 109.47196699 EXCHANGE CORRELATION = -96.9477614096 0.06634777 ------------------------------------------------------- ALPHA TERM = 102.2243847506 0.00000000 EWALD TERM = 2636.7574841220 0.00000000 SMEARING CORRECTION = 0.0018193026 0.00205554 MAGNETIC CORRECTION = 0.0000000000 0.00000000 ------------------------------------------------------- NON-VARIATIONAL ETOT = -538.2496138143 6.22167258 TOTAL ENERGY = -538.2487041631 6.22270035 time for potential mixing 747.681236505508423 928 SCFLOOP # H*Psi AFTER ITERATION 21 751.295969367027283 SCFLOOP TIME BEFORE ITERATION 22 MAX AND MIN OF POTENTIAL 3.8720 -1.2018 MAX AND MIN COMPLEX COMPONENT 0.12E-14 -0.13E-14 after 3 iter., residual error = 0.196077E-04 after 3 iter., residual error = 0.227034E-04 after 3 iter., residual error = 0.243813E-04 after 3 iter., residual error = 0.362393E-04 after 3 iter., residual error = 0.290597E-04 after 3 iter., residual error = 0.300176E-04 after 3 iter., residual error = 0.435245E-04 after 3 iter., residual error = 0.776082E-04 after 3 iter., residual error = 0.454391E-04 after 6 iter., residual error = 0.303741E-03 The Fermi level (includes vxc(0)) is -0.51861670 Ry vxc0(1)= -0.62612980 Ry k-point: 1 -1.177 -1.104 -1.086 -1.060 -1.030 -1.017 -0.982 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.975 -0.941 -0.927 -0.913 -0.911 -0.910 -0.907 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.873 -0.851 -0.850 -0.843 -0.842 -0.834 -0.832 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.811 -0.805 -0.789 -0.780 -0.779 -0.755 -0.752 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.736 -0.729 -0.717 -0.715 -0.701 -0.699 -0.688 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.678 -0.673 -0.673 -0.665 -0.634 -0.632 -0.631 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.606 -0.595 -0.586 -0.585 -0.583 -0.583 -0.560 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.556 -0.552 -0.515 -0.510 -0.496 -0.495 -0.494 (1.000) (1.000) (0.121) (0.014) (0.000) (0.000) (0.000) -0.490 -0.461 -0.404 -0.284 -0.267 0.033 0.054 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.161 0.232 0.291 0.356 0.374 0.458 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) ( k-point: 2 -1.130 -1.083 -1.047 -1.032 -1.015 -0.971 -0.956 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.954 -0.939 -0.918 -0.914 -0.891 -0.889 -0.882 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.872 -0.863 -0.837 -0.831 -0.830 -0.827 -0.818 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.818 -0.805 -0.801 -0.767 -0.758 -0.757 -0.747 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.740 -0.723 -0.721 -0.715 -0.703 -0.700 -0.695 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.686 -0.686 -0.681 -0.674 -0.662 -0.632 -0.632 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.626 -0.605 -0.605 -0.600 -0.582 -0.578 -0.578 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.562 -0.542 -0.525 -0.519 -0.511 -0.492 -0.489 (1.000) (1.001) (0.981) (0.465) (0.024) (0.000) (0.000) -0.461 -0.371 -0.298 -0.178 -0.146 0.080 0.099 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.109 0.203 0.237 0.271 0.329 0.345 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) ( k-point: 3 -1.084 -1.076 -1.025 -1.000 -0.983 -0.954 -0.932 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.920 -0.918 -0.914 -0.899 -0.884 -0.870 -0.870 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.863 -0.855 -0.839 -0.825 -0.809 -0.807 -0.798 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.797 -0.773 -0.773 -0.767 -0.750 -0.743 -0.741 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.724 -0.722 -0.717 -0.715 -0.710 -0.708 -0.694 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.679 -0.677 -0.666 -0.657 -0.652 -0.652 -0.630 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.609 -0.609 -0.594 -0.590 -0.585 -0.566 -0.553 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.546 -0.528 -0.527 -0.526 -0.497 -0.492 -0.461 (1.000) (1.077) (1.061) (1.015) (0.000) (0.000) (0.000) -0.379 -0.281 -0.180 -0.142 -0.043 -0.008 0.008 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.047 0.105 0.166 0.173 0.190 0.250 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) ( k-point: 4 -1.084 -1.083 -1.005 -0.993 -0.969 -0.961 -0.929 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.925 -0.916 -0.916 -0.882 -0.881 -0.860 -0.853 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.852 -0.848 -0.828 -0.820 -0.803 -0.802 -0.772 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.770 -0.764 -0.759 -0.748 -0.747 -0.733 -0.730 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.726 -0.724 -0.717 -0.707 -0.694 -0.692 -0.667 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.666 -0.661 -0.661 -0.648 -0.628 -0.623 -0.620 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.589 -0.574 -0.573 -0.559 -0.539 -0.538 -0.530 (1.000) (1.000) (1.000) (1.000) (1.003) (1.007) (1.076) -0.513 -0.509 -0.496 -0.468 -0.446 -0.418 -0.415 (0.052) (0.007) (0.000) (0.000) (0.000) (0.000) (0.000) -0.364 -0.353 -0.254 -0.253 -0.072 -0.061 -0.053 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) -0.044 0.070 0.079 (0.000) (0.000) (0.000) ( k-point: 5 -1.086 -1.042 -1.033 -1.004 -0.981 -0.979 -0.974 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.945 -0.928 -0.909 -0.885 -0.884 -0.864 -0.864 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.860 -0.856 -0.845 -0.834 -0.831 -0.822 -0.806 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.805 -0.781 -0.781 -0.773 -0.766 -0.761 -0.755 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.753 -0.739 -0.733 -0.730 -0.717 -0.699 -0.697 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.673 -0.668 -0.663 -0.658 -0.658 -0.649 -0.637 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.636 -0.616 -0.602 -0.601 -0.593 -0.590 -0.570 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.557 -0.556 -0.535 -0.503 -0.503 -0.499 -0.451 (1.000) (1.000) (1.026) (0.000) (0.000) (0.000) (0.000) -0.389 -0.298 -0.221 -0.105 -0.064 0.124 0.144 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.166 0.186 0.246 0.302 0.318 0.392 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) ( k-point: 6 -1.050 -1.042 -1.020 -1.008 -0.982 -0.958 -0.956 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.918 -0.914 -0.903 -0.885 -0.879 -0.858 -0.852 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.845 -0.840 -0.826 -0.824 -0.814 -0.804 -0.798 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.796 -0.778 -0.776 -0.771 -0.757 -0.754 -0.753 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.745 -0.744 -0.716 -0.716 -0.702 -0.692 -0.683 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.680 -0.666 -0.662 -0.644 -0.633 -0.629 -0.616 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.613 -0.606 -0.605 -0.584 -0.565 -0.563 -0.551 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.550 -0.537 -0.510 -0.506 -0.489 -0.438 -0.374 (1.000) (1.010) (0.015) (0.001) (0.000) (0.000) (0.000) -0.299 -0.206 -0.113 -0.089 0.002 0.036 0.066 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.093 0.153 0.206 0.214 0.240 (0.000) (0.000) (0.000) (0.000) (0.000) ( k-point: 7 -1.061 -1.059 -1.019 -1.017 -0.982 -0.969 -0.923 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.920 -0.911 -0.907 -0.876 -0.874 -0.867 -0.861 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.831 -0.828 -0.821 -0.819 -0.816 -0.799 -0.797 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.793 -0.777 -0.777 -0.754 -0.753 -0.745 -0.739 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.721 -0.718 -0.703 -0.702 -0.689 -0.681 -0.670 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.668 -0.640 -0.638 -0.635 -0.630 -0.620 -0.617 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.576 -0.570 -0.552 -0.541 -0.537 -0.533 -0.520 (1.000) (1.000) (1.000) (1.001) (1.009) (1.050) (0.488) -0.505 -0.505 -0.451 -0.403 -0.378 -0.348 -0.334 (0.001) (0.001) (0.000) (0.000) (0.000) (0.000) (0.000) -0.269 -0.254 -0.188 -0.184 -0.059 -0.046 -0.019 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) -0.002 (0.000) ( k-point: 8 -1.049 -1.044 -1.043 -1.037 -0.972 -0.959 -0.935 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.934 -0.924 -0.892 -0.861 -0.861 -0.851 -0.850 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.847 -0.842 -0.829 -0.817 -0.814 -0.806 -0.802 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.802 -0.790 -0.784 -0.775 -0.760 -0.734 -0.720 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.717 -0.717 -0.716 -0.697 -0.696 -0.696 -0.679 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.640 -0.626 -0.620 -0.605 -0.602 -0.589 -0.586 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.583 -0.583 -0.583 -0.565 -0.565 -0.543 -0.542 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.001) -0.525 -0.506 -0.505 -0.469 -0.408 -0.341 -0.270 (1.001) (0.001) (0.001) (0.000) (0.000) (0.000) (0.000) -0.194 -0.107 -0.085 -0.016 0.080 0.141 0.165 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.233 0.264 0.311 0.318 (0.000) (0.000) (0.000) (0.000) ( k-point: 9 -1.066 -1.065 -1.061 -1.060 -0.972 -0.968 -0.950 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.950 -0.893 -0.890 -0.872 -0.871 -0.856 -0.856 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.853 -0.844 -0.840 -0.832 -0.820 -0.813 -0.797 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.785 -0.776 -0.770 -0.763 -0.763 -0.719 -0.716 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.707 -0.707 -0.687 -0.682 -0.665 -0.661 -0.624 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.624 -0.608 -0.597 -0.590 -0.589 -0.560 -0.558 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.557 -0.557 -0.531 -0.531 -0.528 -0.523 -0.496 (1.000) (1.000) (1.067) (1.069) (1.080) (0.822) (0.000) -0.488 -0.476 -0.385 -0.326 -0.290 -0.268 -0.206 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) -0.166 -0.140 -0.101 -0.076 -0.024 0.016 0.041 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.092 (0.000) ( k-point: 10 -1.094 -1.093 -1.076 -1.075 -0.978 -0.977 -0.973 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.972 -0.898 -0.896 -0.895 -0.895 -0.873 -0.871 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.863 -0.862 -0.824 -0.821 -0.796 -0.791 -0.788 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.784 -0.783 -0.783 -0.760 -0.748 -0.709 -0.694 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.683 -0.676 -0.675 -0.675 -0.617 -0.612 -0.598 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.595 -0.569 -0.555 -0.553 -0.550 -0.550 -0.538 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.005) -0.511 -0.511 -0.509 -0.500 -0.500 -0.477 -0.446 (0.031) (0.023) (0.009) (0.000) (0.000) (0.000) (0.000) -0.408 -0.292 -0.222 -0.147 -0.066 0.007 0.080 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.101 0.160 0.167 0.223 0.227 (0.000) (0.000) (0.000) (0.000) (0.000) ( MAX AND MIN OF CHARGE DENSITY 974.8898 0.0000 MAX AND MIN COMPLEX COMPONENT 0.34E-12 -0.37E-12 NUMBER OF UNCONVERGED POTENTIAL COMPONENTS: 1230 LARGEST POTENTIAL DIFFERENCE: 5.36778 WITH KINETIC ENERGY: 0.011417 ITERATION NUMBER 22 : --------------------- BAND ENERGY = -14.1944561403 -0.07242922 HXC CORRECTION = 6893.7327936901 -12.94082626 ------------------------------------------------------- KINETIC ENERGY = 485.6724254098 0.08284331 IONIC ENERGY = -6819.8471828710 12.91914123 NONLOCAL ENERGY = -573.7524923693 -0.13358751 HARTREE ENERGY = 3726.1538532507 -14.35716268 EXCHANGE CORRELATION = -96.9461662394 0.00159517 ------------------------------------------------------- ALPHA TERM = 102.2243847506 0.00000000 EWALD TERM = 2636.7574841220 0.00000000 SMEARING CORRECTION = 0.0014653919 -0.00035391 MAGNETIC CORRECTION = 0.0000000000 0.00000000 ------------------------------------------------------- NON-VARIATIONAL ETOT = -539.7369612506 -1.48734744 TOTAL ENERGY = -539.7362285546 -1.48752439 time for potential mixing 781.493503689765930 971 SCFLOOP # H*Psi AFTER ITERATION 22 785.108238220214844 SCFLOOP TIME BEFORE ITERATION 23 MAX AND MIN OF POTENTIAL 3.8887 -1.2112 MAX AND MIN COMPLEX COMPONENT 0.12E-14 -0.13E-14 after 3 iter., residual error = 0.671123E-05 after 3 iter., residual error = 0.865774E-05 after 3 iter., residual error = 0.106975E-04 after 3 iter., residual error = 0.179186E-04 after 3 iter., residual error = 0.940663E-05 after 3 iter., residual error = 0.119573E-04 after 3 iter., residual error = 0.188454E-04 after 3 iter., residual error = 0.200994E-04 after 3 iter., residual error = 0.193008E-04 after 6 iter., residual error = 0.290084E-03 The Fermi level (includes vxc(0)) is -0.51139329 Ry vxc0(1)= -0.62594297 Ry k-point: 1 -1.183 -1.112 -1.096 -1.062 -1.031 -1.025 -0.982 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.972 -0.949 -0.935 -0.912 -0.909 -0.909 -0.908 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.880 -0.853 -0.852 -0.845 -0.843 -0.827 -0.826 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.819 -0.813 -0.794 -0.775 -0.773 -0.756 -0.754 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.737 -0.731 -0.709 -0.708 -0.699 -0.697 -0.687 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.674 -0.674 -0.669 -0.664 -0.631 -0.628 -0.626 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.600 -0.587 -0.580 -0.579 -0.578 -0.577 -0.554 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.549 -0.547 -0.506 -0.502 -0.486 -0.486 -0.484 (1.000) (1.000) (0.074) (0.009) (0.000) (0.000) (0.000) -0.479 -0.457 -0.404 -0.280 -0.264 0.032 0.052 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.161 0.228 0.291 0.350 0.368 0.456 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) ( k-point: 2 -1.137 -1.092 -1.056 -1.036 -1.021 -0.976 -0.959 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.956 -0.943 -0.923 -0.920 -0.895 -0.887 -0.884 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.872 -0.863 -0.842 -0.836 -0.835 -0.831 -0.813 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.812 -0.801 -0.798 -0.771 -0.753 -0.753 -0.749 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.741 -0.720 -0.718 -0.715 -0.700 -0.699 -0.693 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.679 -0.679 -0.676 -0.668 -0.659 -0.629 -0.626 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.622 -0.597 -0.595 -0.594 -0.576 -0.572 -0.572 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.556 -0.535 -0.518 -0.510 -0.502 -0.483 -0.480 (1.000) (1.000) (1.015) (0.257) (0.008) (0.000) (0.000) -0.458 -0.369 -0.298 -0.175 -0.145 0.079 0.097 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.104 0.202 0.234 0.268 0.328 0.344 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) ( k-point: 3 -1.092 -1.085 -1.033 -1.005 -0.991 -0.963 -0.940 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.926 -0.919 -0.915 -0.902 -0.889 -0.869 -0.868 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.866 -0.858 -0.844 -0.831 -0.806 -0.802 -0.799 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.795 -0.771 -0.771 -0.768 -0.751 -0.741 -0.741 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.722 -0.719 -0.715 -0.713 -0.708 -0.703 -0.690 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.672 -0.671 -0.662 -0.652 -0.644 -0.644 -0.628 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.602 -0.601 -0.589 -0.585 -0.579 -0.559 -0.547 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.539 -0.521 -0.519 -0.517 -0.487 -0.482 -0.457 (1.000) (1.083) (1.031) (0.941) (0.000) (0.000) (0.000) -0.377 -0.279 -0.178 -0.146 -0.042 -0.009 0.010 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.049 0.107 0.166 0.173 0.189 0.251 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) ( k-point: 4 -1.093 -1.092 -1.014 -0.999 -0.976 -0.969 -0.937 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.933 -0.917 -0.917 -0.883 -0.880 -0.864 -0.854 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.851 -0.850 -0.830 -0.821 -0.803 -0.800 -0.770 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.767 -0.762 -0.757 -0.748 -0.746 -0.729 -0.726 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.723 -0.722 -0.716 -0.702 -0.687 -0.686 -0.662 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.661 -0.657 -0.656 -0.643 -0.624 -0.619 -0.619 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.584 -0.568 -0.568 -0.554 -0.533 -0.531 -0.525 (1.000) (1.000) (1.000) (1.000) (1.002) (1.004) (1.052) -0.505 -0.499 -0.490 -0.464 -0.445 -0.412 -0.410 (0.053) (0.001) (0.000) (0.000) (0.000) (0.000) (0.000) -0.362 -0.351 -0.248 -0.248 -0.074 -0.065 -0.050 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) -0.043 0.070 0.078 (0.000) (0.000) (0.000) ( k-point: 5 -1.093 -1.050 -1.043 -1.009 -0.989 -0.988 -0.980 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.952 -0.931 -0.908 -0.892 -0.886 -0.867 -0.865 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.863 -0.863 -0.844 -0.837 -0.831 -0.823 -0.801 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.800 -0.778 -0.777 -0.773 -0.760 -0.756 -0.753 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.750 -0.742 -0.732 -0.731 -0.719 -0.693 -0.692 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.670 -0.665 -0.658 -0.649 -0.648 -0.643 -0.634 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.631 -0.612 -0.593 -0.592 -0.587 -0.585 -0.565 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.547 -0.546 -0.529 -0.495 -0.494 -0.494 -0.446 (1.000) (1.000) (1.014) (0.000) (0.000) (0.000) (0.000) -0.387 -0.296 -0.221 -0.103 -0.063 0.123 0.143 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.160 0.180 0.245 0.300 0.315 0.392 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) ( k-point: 6 -1.059 -1.051 -1.029 -1.016 -0.990 -0.966 -0.964 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.924 -0.920 -0.911 -0.886 -0.879 -0.858 -0.854 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.847 -0.842 -0.825 -0.822 -0.811 -0.802 -0.798 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.795 -0.777 -0.776 -0.769 -0.758 -0.750 -0.749 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.739 -0.738 -0.716 -0.716 -0.699 -0.688 -0.681 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.675 -0.661 -0.657 -0.640 -0.623 -0.620 -0.609 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.605 -0.603 -0.601 -0.580 -0.557 -0.556 -0.542 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.541 -0.532 -0.503 -0.498 -0.484 -0.435 -0.371 (1.000) (1.004) (0.015) (0.001) (0.000) (0.000) (0.000) -0.297 -0.205 -0.112 -0.094 0.004 0.034 0.066 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.095 0.154 0.204 0.215 0.238 (0.000) (0.000) (0.000) (0.000) (0.000) ( k-point: 7 -1.070 -1.068 -1.027 -1.026 -0.990 -0.976 -0.930 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.926 -0.917 -0.913 -0.874 -0.874 -0.867 -0.862 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.828 -0.825 -0.821 -0.817 -0.817 -0.801 -0.796 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.791 -0.774 -0.773 -0.753 -0.751 -0.741 -0.739 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.719 -0.715 -0.699 -0.697 -0.684 -0.676 -0.666 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.665 -0.636 -0.632 -0.630 -0.623 -0.615 -0.611 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.571 -0.564 -0.550 -0.535 -0.529 -0.524 -0.515 (1.000) (1.000) (1.000) (1.001) (1.012) (1.072) (0.745) -0.498 -0.497 -0.451 -0.399 -0.377 -0.348 -0.331 (0.001) (0.001) (0.000) (0.000) (0.000) (0.000) (0.000) -0.265 -0.252 -0.182 -0.178 -0.061 -0.050 -0.014 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.002 (0.000) ( k-point: 8 -1.058 -1.053 -1.052 -1.046 -0.979 -0.965 -0.940 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.939 -0.932 -0.894 -0.861 -0.860 -0.851 -0.850 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.847 -0.841 -0.827 -0.821 -0.815 -0.805 -0.801 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.797 -0.786 -0.781 -0.771 -0.756 -0.731 -0.724 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.713 -0.712 -0.710 -0.700 -0.694 -0.694 -0.675 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.635 -0.622 -0.616 -0.602 -0.599 -0.584 -0.579 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.576 -0.574 -0.574 -0.558 -0.557 -0.534 -0.533 (1.000) (1.000) (1.000) (1.000) (1.000) (1.001) (1.002) -0.522 -0.497 -0.497 -0.466 -0.406 -0.339 -0.268 (1.083) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) -0.192 -0.105 -0.091 -0.014 0.080 0.135 0.165 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.226 0.263 0.310 0.316 (0.000) (0.000) (0.000) (0.000) ( k-point: 9 -1.075 -1.074 -1.071 -1.069 -0.979 -0.974 -0.954 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.954 -0.897 -0.891 -0.871 -0.869 -0.856 -0.855 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.852 -0.843 -0.837 -0.832 -0.819 -0.814 -0.798 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.785 -0.774 -0.769 -0.759 -0.757 -0.719 -0.716 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.707 -0.705 -0.683 -0.677 -0.666 -0.661 -0.620 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.620 -0.605 -0.592 -0.584 -0.583 -0.555 -0.553 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.547 -0.547 -0.523 -0.523 -0.521 -0.516 -0.493 (1.000) (1.000) (1.077) (1.080) (1.083) (0.856) (0.000) -0.479 -0.471 -0.383 -0.323 -0.296 -0.266 -0.204 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) -0.165 -0.137 -0.098 -0.072 -0.024 0.014 0.045 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.094 (0.000) ( k-point: 10 -1.103 -1.102 -1.085 -1.084 -0.982 -0.980 -0.978 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.978 -0.898 -0.896 -0.891 -0.891 -0.868 -0.866 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.861 -0.859 -0.821 -0.819 -0.801 -0.796 -0.788 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.782 -0.776 -0.775 -0.767 -0.758 -0.705 -0.691 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.681 -0.677 -0.676 -0.672 -0.619 -0.614 -0.595 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.592 -0.563 -0.549 -0.548 -0.543 -0.543 -0.536 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.502 -0.502 -0.501 -0.494 -0.494 -0.483 -0.435 (0.013) (0.008) (0.006) (0.000) (0.000) (0.000) (0.000) -0.411 -0.291 -0.219 -0.145 -0.065 0.008 0.081 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.094 0.160 0.161 0.218 0.225 (0.000) (0.000) (0.000) (0.000) (0.000) ( MAX AND MIN OF CHARGE DENSITY 977.5245 0.0000 MAX AND MIN COMPLEX COMPONENT 0.33E-12 -0.37E-12 NUMBER OF UNCONVERGED POTENTIAL COMPONENTS: 1344 LARGEST POTENTIAL DIFFERENCE: 5.66368 WITH KINETIC ENERGY: 0.011417 ITERATION NUMBER 23 : --------------------- BAND ENERGY = -14.1142640083 0.08019213 HXC CORRECTION = 6917.5807134641 23.84791977 ------------------------------------------------------- KINETIC ENERGY = 485.0569024191 -0.61552299 IONIC ENERGY = -6843.8503963182 -24.00321345 NONLOCAL ENERGY = -572.9014835733 0.85100880 HARTREE ENERGY = 3753.5592898579 27.40543661 EXCHANGE CORRELATION = -96.9084427727 0.03772347 ------------------------------------------------------- ALPHA TERM = 102.2243847506 0.00000000 EWALD TERM = 2636.7574841220 0.00000000 SMEARING CORRECTION = 0.0016782694 0.00021288 MAGNETIC CORRECTION = 0.0000000000 0.00000000 ------------------------------------------------------- NON-VARIATIONAL ETOT = -536.0614223799 3.67553887 TOTAL ENERGY = -536.0605832452 3.67564531 time for potential mixing 815.224263548851013 1014 SCFLOOP # H*Psi AFTER ITERATION 23 818.838993430137634 SCFLOOP TIME BEFORE ITERATION 24 MAX AND MIN OF POTENTIAL 3.9133 -1.4491 MAX AND MIN COMPLEX COMPONENT 0.13E-14 -0.13E-14 after 3 iter., residual error = 0.611091E-02 after 3 iter., residual error = 0.626367E-02 after 3 iter., residual error = 0.672707E-02 after 3 iter., residual error = 0.750710E-02 after 3 iter., residual error = 0.719834E-02 after 3 iter., residual error = 0.793359E-02 after 3 iter., residual error = 0.989416E-02 after 3 iter., residual error = 0.994088E-02 after 3 iter., residual error = 0.110715E-01 after 3 iter., residual error = 0.215122E-01 The Fermi level (includes vxc(0)) is -0.46621624 Ry vxc0(1)= -0.62646979 Ry k-point: 1 -1.386 -1.375 -1.363 -1.316 -1.249 -1.248 -1.229 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -1.177 -1.145 -1.143 -1.129 -1.088 -0.962 -0.922 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.920 -0.913 -0.912 -0.895 -0.848 -0.811 -0.797 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.796 -0.789 -0.784 -0.783 -0.782 -0.776 -0.753 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.714 -0.714 -0.700 -0.695 -0.691 -0.644 -0.644 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.625 -0.620 -0.614 -0.614 -0.599 -0.581 -0.558 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.552 -0.542 -0.535 -0.532 -0.532 -0.518 -0.515 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.493 -0.484 -0.474 -0.465 -0.436 -0.435 -0.421 (1.000) (1.013) (1.045) (0.262) (0.000) (0.000) (0.000) -0.421 -0.413 -0.394 -0.250 -0.233 0.031 0.050 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.126 0.170 0.202 0.247 0.291 0.452 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) ( k-point: 2 -1.373 -1.339 -1.338 -1.275 -1.273 -1.244 -1.231 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -1.208 -1.170 -1.149 -1.133 -1.035 -0.923 -0.905 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.889 -0.882 -0.875 -0.875 -0.828 -0.819 -0.811 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.780 -0.777 -0.777 -0.774 -0.743 -0.743 -0.723 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.721 -0.715 -0.692 -0.678 -0.661 -0.650 -0.650 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.629 -0.616 -0.613 -0.607 -0.607 -0.593 -0.577 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.569 -0.566 -0.562 -0.534 -0.534 -0.528 -0.517 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.502 -0.497 -0.487 -0.460 -0.446 -0.445 -0.424 (1.000) (1.000) (1.003) (0.045) (0.000) (0.000) (0.000) -0.420 -0.341 -0.302 -0.149 -0.119 -0.062 0.078 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.098 0.184 0.204 0.226 0.337 0.390 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) ( k-point: 3 -1.363 -1.344 -1.315 -1.265 -1.255 -1.237 -1.237 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -1.175 -1.165 -1.154 -1.117 -0.972 -0.905 -0.903 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.893 -0.870 -0.818 -0.816 -0.797 -0.792 -0.786 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.773 -0.766 -0.764 -0.759 -0.748 -0.741 -0.712 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.703 -0.678 -0.658 -0.655 -0.651 -0.643 -0.642 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.616 -0.614 -0.613 -0.605 -0.601 -0.590 -0.587 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.579 -0.571 -0.548 -0.541 -0.523 -0.507 -0.507 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.481 -0.480 -0.471 -0.450 -0.444 -0.436 -0.422 (1.042) (1.055) (0.878) (0.000) (0.000) (0.000) (0.000) -0.368 -0.332 -0.242 -0.184 -0.080 -0.040 0.024 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.090 0.140 0.166 0.176 0.188 0.269 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) ( k-point: 4 -1.365 -1.359 -1.303 -1.284 -1.255 -1.254 -1.194 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -1.174 -1.161 -1.150 -0.971 -0.942 -0.919 -0.900 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.895 -0.866 -0.798 -0.796 -0.790 -0.788 -0.772 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.771 -0.771 -0.768 -0.741 -0.713 -0.706 -0.690 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.675 -0.674 -0.664 -0.649 -0.648 -0.640 -0.633 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.630 -0.615 -0.614 -0.605 -0.605 -0.592 -0.585 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.555 -0.553 -0.520 -0.516 -0.509 -0.505 -0.476 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.083) -0.476 -0.455 -0.454 -0.432 -0.412 -0.353 -0.353 (1.082) (0.003) (0.002) (0.000) (0.000) (0.000) (0.000) -0.337 -0.320 -0.226 -0.199 -0.155 -0.146 -0.045 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) -0.043 0.081 0.085 (0.000) (0.000) (0.000) ( k-point: 5 -1.340 -1.326 -1.300 -1.273 -1.273 -1.257 -1.249 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -1.220 -1.174 -1.152 -1.138 -0.987 -0.883 -0.871 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.865 -0.865 -0.861 -0.860 -0.814 -0.804 -0.804 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.789 -0.777 -0.744 -0.738 -0.734 -0.731 -0.731 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.730 -0.686 -0.686 -0.676 -0.661 -0.644 -0.644 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.638 -0.636 -0.632 -0.622 -0.595 -0.580 -0.578 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.578 -0.577 -0.540 -0.537 -0.537 -0.536 -0.536 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.507 -0.498 -0.492 -0.469 -0.440 -0.439 -0.409 (1.000) (1.000) (1.000) (0.670) (0.000) (0.000) (0.000) -0.373 -0.272 -0.225 -0.084 -0.041 -0.004 0.006 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.125 0.146 0.235 0.280 0.292 0.414 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) ( k-point: 6 -1.337 -1.322 -1.313 -1.281 -1.265 -1.251 -1.230 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -1.189 -1.184 -1.156 -1.074 -0.939 -0.869 -0.868 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.865 -0.855 -0.827 -0.826 -0.820 -0.811 -0.774 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.761 -0.758 -0.734 -0.732 -0.730 -0.711 -0.711 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.698 -0.685 -0.683 -0.670 -0.657 -0.638 -0.637 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.637 -0.630 -0.617 -0.609 -0.579 -0.574 -0.571 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.569 -0.562 -0.552 -0.552 -0.516 -0.502 -0.495 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.480 -0.480 -0.464 -0.441 -0.441 -0.414 -0.348 (1.048) (1.050) (0.242) (0.000) (0.000) (0.000) (0.000) -0.286 -0.276 -0.184 -0.115 -0.020 0.012 0.078 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.136 0.184 0.196 0.220 0.233 (0.000) (0.000) (0.000) (0.000) (0.000) ( k-point: 7 -1.350 -1.346 -1.309 -1.301 -1.260 -1.253 -1.195 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -1.181 -1.170 -1.154 -0.946 -0.919 -0.877 -0.865 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.857 -0.851 -0.842 -0.825 -0.823 -0.821 -0.756 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.755 -0.753 -0.753 -0.719 -0.711 -0.703 -0.698 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.698 -0.672 -0.670 -0.644 -0.643 -0.632 -0.623 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.620 -0.608 -0.607 -0.586 -0.579 -0.579 -0.577 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.564 -0.547 -0.525 -0.521 -0.510 -0.500 -0.465 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (0.298) -0.464 -0.450 -0.448 -0.407 -0.349 -0.313 -0.306 (0.209) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) -0.244 -0.227 -0.161 -0.119 -0.108 -0.096 -0.003 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.005 (0.000) ( k-point: 8 -1.341 -1.334 -1.332 -1.322 -1.228 -1.219 -1.211 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -1.195 -1.181 -1.143 -1.011 -0.919 -0.880 -0.871 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.861 -0.848 -0.843 -0.832 -0.784 -0.763 -0.755 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.748 -0.748 -0.734 -0.731 -0.730 -0.730 -0.726 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.723 -0.693 -0.665 -0.653 -0.653 -0.648 -0.647 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.627 -0.587 -0.585 -0.585 -0.567 -0.561 -0.522 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.513 -0.512 -0.512 -0.508 -0.489 -0.489 -0.487 (1.000) (1.000) (1.000) (1.000) (1.001) (1.001) (1.004) -0.487 -0.451 -0.438 -0.437 -0.393 -0.328 -0.250 (1.004) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) -0.245 -0.181 -0.112 -0.070 -0.012 0.106 0.114 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.174 0.268 0.302 0.353 (0.000) (0.000) (0.000) (0.000) ( k-point: 9 -1.355 -1.353 -1.349 -1.347 -1.219 -1.214 -1.191 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -1.182 -1.150 -1.128 -0.932 -0.915 -0.901 -0.892 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.866 -0.862 -0.832 -0.828 -0.764 -0.760 -0.758 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.754 -0.753 -0.751 -0.750 -0.749 -0.734 -0.730 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.687 -0.669 -0.654 -0.651 -0.645 -0.635 -0.623 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.574 -0.569 -0.566 -0.547 -0.525 -0.514 -0.512 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.507 -0.506 -0.500 -0.489 -0.480 -0.464 -0.445 (1.000) (1.000) (1.000) (1.001) (1.057) (0.240) (0.000) -0.433 -0.424 -0.420 -0.386 -0.294 -0.246 -0.211 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) -0.182 -0.113 -0.065 -0.038 -0.025 0.002 0.063 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.102 (0.000) ( k-point: 10 -1.374 -1.374 -1.367 -1.366 -1.214 -1.211 -1.173 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -1.171 -1.100 -1.088 -0.933 -0.933 -0.916 -0.902 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.876 -0.871 -0.832 -0.832 -0.788 -0.788 -0.771 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.771 -0.763 -0.763 -0.761 -0.760 -0.682 -0.673 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.667 -0.664 -0.655 -0.654 -0.626 -0.626 -0.581 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.548 -0.544 -0.512 -0.509 -0.497 -0.474 -0.469 (1.000) (1.000) (1.000) (1.000) (1.000) (1.057) (0.634) -0.467 -0.461 -0.459 -0.456 -0.417 -0.417 -0.379 (0.513) (0.082) (0.032) (0.007) (0.000) (0.000) (0.000) -0.374 -0.316 -0.200 -0.154 -0.128 -0.077 -0.005 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.019 0.104 0.149 0.183 0.239 (0.000) (0.000) (0.000) (0.000) (0.000) ( MAX AND MIN OF CHARGE DENSITY 1058.6965 0.0001 MAX AND MIN COMPLEX COMPONENT 0.36E-12 -0.39E-12 NUMBER OF UNCONVERGED POTENTIAL COMPONENTS: 1664 LARGEST POTENTIAL DIFFERENCE: 4.20273 WITH KINETIC ENERGY: 0.011417 ITERATION NUMBER 24 : --------------------- BAND ENERGY = -17.8108856786 -3.69662167 HXC CORRECTION = 6752.8696314697 ************ ------------------------------------------------------- KINETIC ENERGY = 484.9163843628 -0.14051806 IONIC ENERGY = -6683.3323802861 160.51801603 NONLOCAL ENERGY = -572.2645212251 0.63696235 HARTREE ENERGY = 3599.9306302080 ************ EXCHANGE CORRELATION = -97.0501786222 -0.14173585 ------------------------------------------------------- ALPHA TERM = 102.2243847506 0.00000000 EWALD TERM = 2636.7574841220 0.00000000 SMEARING CORRECTION = -0.0004845753 -0.00216284 MAGNETIC CORRECTION = 0.0000000000 0.00000000 ------------------------------------------------------- NON-VARIATIONAL ETOT = -528.8184389776 7.24298340 TOTAL ENERGY = -528.8186812653 7.24190198 time for potential mixing 846.959976911544800 1054 SCFLOOP # H*Psi AFTER ITERATION 24 850.574709653854370 SCFLOOP TIME BEFORE ITERATION 25 MAX AND MIN OF POTENTIAL 3.8578 -1.2773 MAX AND MIN COMPLEX COMPONENT 0.13E-14 -0.14E-14 after 3 iter., residual error = 0.447173E-02 after 3 iter., residual error = 0.479233E-02 after 3 iter., residual error = 0.522734E-02 after 3 iter., residual error = 0.575664E-02 after 3 iter., residual error = 0.524574E-02 after 3 iter., residual error = 0.605016E-02 after 3 iter., residual error = 0.713316E-02 after 3 iter., residual error = 0.641064E-02 after 3 iter., residual error = 0.783800E-02 after 3 iter., residual error = 0.106292E-01 The Fermi level (includes vxc(0)) is -0.52166718 Ry vxc0(1)= -0.63010095 Ry k-point: 1 -1.232 -1.174 -1.171 -1.096 -1.054 -1.038 -1.014 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -1.001 -0.992 -0.974 -0.944 -0.920 -0.907 -0.899 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.899 -0.899 -0.897 -0.887 -0.872 -0.869 -0.858 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.848 -0.846 -0.784 -0.767 -0.767 -0.737 -0.736 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.736 -0.735 -0.720 -0.719 -0.716 -0.695 -0.691 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.685 -0.671 -0.657 -0.656 -0.643 -0.641 -0.634 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.629 -0.608 -0.580 -0.575 -0.563 -0.560 -0.559 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.545 -0.535 -0.520 -0.516 -0.509 -0.508 -0.489 (1.001) (1.063) (0.245) (0.060) (0.001) (0.001) (0.000) -0.489 -0.448 -0.404 -0.286 -0.267 0.027 0.047 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.156 0.216 0.282 0.314 0.333 0.450 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) ( k-point: 2 -1.188 -1.161 -1.125 -1.073 -1.064 -1.012 -1.007 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.997 -0.967 -0.961 -0.944 -0.934 -0.908 -0.895 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.881 -0.881 -0.859 -0.859 -0.849 -0.849 -0.844 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.835 -0.814 -0.805 -0.765 -0.764 -0.748 -0.734 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.733 -0.719 -0.719 -0.712 -0.707 -0.693 -0.692 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.687 -0.678 -0.677 -0.669 -0.667 -0.665 -0.634 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.619 -0.616 -0.604 -0.594 -0.578 -0.559 -0.547 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.547 -0.546 -0.535 -0.514 -0.513 -0.507 -0.495 (1.000) (1.000) (1.061) (0.027) (0.017) (0.000) (0.000) -0.467 -0.363 -0.303 -0.181 -0.147 0.061 0.074 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.094 0.197 0.242 0.258 0.309 0.333 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) ( k-point: 3 -1.155 -1.153 -1.092 -1.044 -1.037 -1.030 -1.007 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.989 -0.943 -0.937 -0.908 -0.908 -0.892 -0.888 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.879 -0.877 -0.846 -0.844 -0.841 -0.833 -0.805 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.800 -0.773 -0.761 -0.756 -0.748 -0.735 -0.735 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.731 -0.730 -0.713 -0.707 -0.707 -0.705 -0.692 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.691 -0.688 -0.680 -0.673 -0.655 -0.650 -0.617 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.611 -0.600 -0.576 -0.570 -0.560 -0.559 -0.545 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.001) -0.543 -0.540 -0.520 -0.517 -0.517 -0.507 -0.463 (1.002) (1.008) (0.240) (0.113) (0.111) (0.000) (0.000) -0.383 -0.284 -0.183 -0.178 -0.051 -0.008 0.004 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.046 0.093 0.160 0.174 0.185 0.251 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) ( k-point: 4 -1.157 -1.156 -1.078 -1.057 -1.032 -1.032 -0.984 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.980 -0.933 -0.922 -0.899 -0.897 -0.894 -0.893 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.856 -0.848 -0.839 -0.833 -0.815 -0.799 -0.793 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.783 -0.762 -0.761 -0.748 -0.746 -0.742 -0.731 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.725 -0.724 -0.720 -0.712 -0.689 -0.688 -0.676 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.675 -0.668 -0.664 -0.653 -0.621 -0.618 -0.617 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.593 -0.582 -0.561 -0.555 -0.536 -0.535 -0.530 (1.000) (1.000) (1.000) (1.000) (1.048) (1.052) (1.052) -0.518 -0.517 -0.496 -0.450 -0.448 -0.431 -0.430 (0.116) (0.092) (0.000) (0.000) (0.000) (0.000) (0.000) -0.360 -0.344 -0.256 -0.250 -0.097 -0.079 -0.063 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) -0.058 0.085 0.087 (0.000) (0.000) (0.000) ( k-point: 5 -1.144 -1.120 -1.114 -1.054 -1.049 -1.048 -1.034 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.994 -0.958 -0.951 -0.920 -0.907 -0.906 -0.878 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.846 -0.846 -0.843 -0.843 -0.831 -0.824 -0.822 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.822 -0.800 -0.798 -0.797 -0.791 -0.755 -0.754 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.740 -0.725 -0.725 -0.724 -0.718 -0.696 -0.688 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.688 -0.688 -0.681 -0.669 -0.637 -0.636 -0.623 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.623 -0.603 -0.595 -0.587 -0.581 -0.574 -0.573 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.571 -0.549 -0.541 -0.516 -0.515 -0.502 -0.449 (1.000) (1.000) (1.005) (0.067) (0.040) (0.000) (0.000) -0.395 -0.292 -0.227 -0.109 -0.065 0.115 0.120 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.133 0.148 0.238 0.294 0.315 0.392 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) ( k-point: 6 -1.121 -1.119 -1.094 -1.073 -1.048 -1.026 -1.018 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.967 -0.964 -0.955 -0.897 -0.871 -0.868 -0.856 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.855 -0.846 -0.827 -0.825 -0.822 -0.821 -0.807 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.804 -0.791 -0.791 -0.775 -0.774 -0.769 -0.759 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.747 -0.740 -0.724 -0.721 -0.703 -0.688 -0.670 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.667 -0.656 -0.653 -0.642 -0.632 -0.630 -0.617 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.617 -0.584 -0.582 -0.579 -0.570 -0.570 -0.548 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.542 -0.530 -0.522 -0.521 -0.496 -0.441 -0.375 (1.004) (1.064) (0.439) (0.342) (0.000) (0.000) (0.000) -0.302 -0.207 -0.134 -0.117 -0.003 0.039 0.062 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.093 0.132 0.198 0.213 0.232 (0.000) (0.000) (0.000) (0.000) (0.000) ( k-point: 7 -1.135 -1.134 -1.091 -1.089 -1.043 -1.032 -0.979 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.963 -0.956 -0.951 -0.883 -0.883 -0.855 -0.854 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.843 -0.842 -0.822 -0.820 -0.813 -0.809 -0.805 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.803 -0.795 -0.790 -0.776 -0.775 -0.762 -0.745 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.745 -0.733 -0.684 -0.679 -0.676 -0.669 -0.649 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.646 -0.643 -0.637 -0.635 -0.633 -0.609 -0.607 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.599 -0.576 -0.563 -0.562 -0.553 -0.550 -0.523 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (0.513) -0.504 -0.500 -0.446 -0.393 -0.392 -0.367 -0.336 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) -0.259 -0.241 -0.193 -0.189 -0.080 -0.058 -0.026 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) -0.011 (0.000) ( k-point: 8 -1.123 -1.119 -1.118 -1.111 -1.024 -1.010 -0.994 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.972 -0.964 -0.903 -0.892 -0.874 -0.874 -0.851 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.849 -0.848 -0.848 -0.837 -0.830 -0.827 -0.814 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.809 -0.796 -0.787 -0.779 -0.760 -0.744 -0.742 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.734 -0.720 -0.701 -0.697 -0.684 -0.675 -0.670 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.647 -0.620 -0.614 -0.603 -0.603 -0.595 -0.584 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.584 -0.578 -0.576 -0.555 -0.554 -0.540 -0.537 (1.000) (1.000) (1.000) (1.000) (1.000) (1.010) (1.030) -0.527 -0.520 -0.519 -0.470 -0.414 -0.344 -0.270 (0.887) (0.259) (0.190) (0.000) (0.000) (0.000) (0.000) -0.197 -0.128 -0.108 -0.018 0.053 0.102 0.162 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.211 0.262 0.312 0.326 (0.000) (0.000) (0.000) (0.000) ( k-point: 9 -1.141 -1.140 -1.135 -1.133 -1.015 -1.009 -0.973 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.969 -0.938 -0.912 -0.893 -0.892 -0.875 -0.875 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.858 -0.856 -0.843 -0.841 -0.833 -0.829 -0.812 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.812 -0.798 -0.793 -0.772 -0.769 -0.729 -0.727 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.695 -0.682 -0.679 -0.675 -0.665 -0.660 -0.623 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.614 -0.595 -0.591 -0.582 -0.580 -0.575 -0.575 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.564 -0.563 -0.548 -0.546 -0.538 -0.522 -0.497 (1.000) (1.000) (1.000) (1.000) (1.025) (0.467) (0.000) -0.486 -0.477 -0.381 -0.326 -0.326 -0.279 -0.207 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) -0.158 -0.132 -0.107 -0.085 -0.037 0.004 0.036 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.086 (0.000) ( k-point: 10 -1.169 -1.169 -1.148 -1.147 -1.011 -1.008 -0.981 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.981 -0.920 -0.920 -0.888 -0.884 -0.881 -0.880 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.867 -0.861 -0.859 -0.842 -0.841 -0.835 -0.830 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.814 -0.799 -0.793 -0.791 -0.791 -0.697 -0.687 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.677 -0.673 -0.657 -0.657 -0.596 -0.591 -0.587 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.586 -0.582 -0.575 -0.569 -0.567 -0.552 -0.550 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.547 -0.540 -0.520 -0.520 -0.474 -0.439 -0.436 (1.000) (1.009) (0.295) (0.244) (0.000) (0.000) (0.000) -0.431 -0.288 -0.225 -0.160 -0.069 -0.001 0.041 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.073 0.125 0.148 0.195 0.224 (0.000) (0.000) (0.000) (0.000) (0.000) ( MAX AND MIN OF CHARGE DENSITY 992.4288 0.0001 MAX AND MIN COMPLEX COMPONENT 0.35E-12 -0.38E-12 NUMBER OF UNCONVERGED POTENTIAL COMPONENTS: 1430 LARGEST POTENTIAL DIFFERENCE: 3.01721 WITH KINETIC ENERGY: 0.011417 ITERATION NUMBER 25 : --------------------- BAND ENERGY = -15.2404810814 2.57040460 HXC CORRECTION = 6693.9396974133 -58.92993406 ------------------------------------------------------- KINETIC ENERGY = 487.4660302693 2.54964591 IONIC ENERGY = -6620.6177286055 62.71465168 NONLOCAL ENERGY = -576.0284801584 -3.76395893 HARTREE ENERGY = 3512.3697501869 -87.56088002 EXCHANGE CORRELATION = -97.1381572847 -0.08797866 ------------------------------------------------------- ALPHA TERM = 102.2243847506 0.00000000 EWALD TERM = 2636.7574841220 0.00000000 SMEARING CORRECTION = -0.0014011386 -0.00091656 MAGNETIC CORRECTION = 0.0000000000 0.00000000 ------------------------------------------------------- NON-VARIATIONAL ETOT = -554.9674172892 -26.14897831 TOTAL ENERGY = -554.9681178585 -26.14943659 time for potential mixing 878.855625629425049 1094 SCFLOOP # H*Psi AFTER ITERATION 25 882.470358848571777 SCFLOOP TIME BEFORE ITERATION 26 MAX AND MIN OF POTENTIAL 4.0590 -1.3968 MAX AND MIN COMPLEX COMPONENT 0.13E-14 -0.12E-14 after 3 iter., residual error = 0.251401E-02 after 3 iter., residual error = 0.335633E-02 after 3 iter., residual error = 0.358711E-02 after 3 iter., residual error = 0.461165E-02 after 3 iter., residual error = 0.366014E-02 after 3 iter., residual error = 0.428451E-02 after 3 iter., residual error = 0.506032E-02 after 3 iter., residual error = 0.571855E-02 after 3 iter., residual error = 0.576623E-02 after 3 iter., residual error = 0.917048E-02 The Fermi level (includes vxc(0)) is -0.45932138 Ry vxc0(1)= -0.62599198 Ry k-point: 1 -1.337 -1.290 -1.288 -1.215 -1.143 -1.134 -1.132 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -1.092 -1.064 -1.037 -1.024 -1.009 -0.972 -0.972 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.969 -0.954 -0.944 -0.925 -0.908 -0.898 -0.898 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.870 -0.822 -0.810 -0.808 -0.804 -0.800 -0.778 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.763 -0.763 -0.752 -0.746 -0.738 -0.733 -0.733 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.732 -0.718 -0.673 -0.672 -0.652 -0.633 -0.623 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.623 -0.623 -0.599 -0.583 -0.582 -0.545 -0.544 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.540 -0.523 -0.437 -0.432 -0.428 -0.411 -0.411 (1.000) (1.000) (0.000) (0.000) (0.000) (0.000) (0.000) -0.403 -0.373 -0.373 -0.244 -0.232 0.053 0.075 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.137 0.192 0.216 0.245 0.306 0.458 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) ( k-point: 2 -1.296 -1.279 -1.242 -1.189 -1.172 -1.129 -1.119 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -1.104 -1.074 -1.048 -1.024 -1.014 -0.949 -0.946 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.933 -0.925 -0.908 -0.902 -0.890 -0.890 -0.853 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.852 -0.845 -0.819 -0.818 -0.808 -0.798 -0.785 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.774 -0.771 -0.762 -0.745 -0.740 -0.722 -0.722 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.706 -0.701 -0.701 -0.685 -0.669 -0.647 -0.614 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.594 -0.591 -0.580 -0.578 -0.570 -0.557 -0.548 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.519 -0.496 -0.469 -0.459 -0.412 -0.411 -0.398 (1.000) (1.000) (1.082) (0.376) (0.000) (0.000) (0.000) -0.396 -0.355 -0.308 -0.148 -0.125 -0.040 0.098 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.120 0.178 0.188 0.241 0.342 0.357 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) ( k-point: 3 -1.270 -1.269 -1.208 -1.158 -1.152 -1.140 -1.126 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -1.101 -1.058 -1.053 -1.010 -0.981 -0.940 -0.937 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.922 -0.903 -0.889 -0.889 -0.855 -0.847 -0.841 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.836 -0.817 -0.808 -0.807 -0.805 -0.787 -0.786 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.778 -0.754 -0.745 -0.743 -0.735 -0.733 -0.730 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.718 -0.714 -0.678 -0.638 -0.621 -0.605 -0.589 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.583 -0.583 -0.579 -0.575 -0.571 -0.537 -0.508 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.486 -0.476 -0.456 -0.433 -0.424 -0.404 -0.404 (1.000) (1.022) (0.150) (0.000) (0.000) (0.000) (0.000) -0.379 -0.313 -0.241 -0.186 -0.085 -0.039 0.024 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.049 0.101 0.165 0.185 0.207 0.263 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) ( k-point: 4 -1.274 -1.272 -1.195 -1.174 -1.149 -1.149 -1.097 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -1.087 -1.048 -1.035 -0.958 -0.948 -0.939 -0.935 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.917 -0.890 -0.880 -0.880 -0.877 -0.852 -0.829 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.828 -0.811 -0.808 -0.788 -0.787 -0.772 -0.772 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.764 -0.744 -0.733 -0.733 -0.727 -0.719 -0.701 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.684 -0.664 -0.641 -0.618 -0.617 -0.596 -0.583 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.581 -0.581 -0.557 -0.557 -0.519 -0.507 -0.484 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.482 -0.461 -0.459 -0.406 -0.406 -0.392 -0.380 (1.001) (0.561) (0.362) (0.000) (0.000) (0.000) (0.000) -0.332 -0.326 -0.233 -0.224 -0.175 -0.162 -0.001 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.015 0.048 0.056 (0.000) (0.000) (0.000) ( k-point: 5 -1.253 -1.240 -1.229 -1.172 -1.165 -1.158 -1.149 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -1.108 -1.068 -1.060 -1.037 -0.982 -0.915 -0.915 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.914 -0.902 -0.887 -0.884 -0.848 -0.847 -0.846 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.846 -0.837 -0.828 -0.822 -0.809 -0.801 -0.796 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.794 -0.792 -0.789 -0.783 -0.764 -0.729 -0.721 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.686 -0.679 -0.678 -0.672 -0.638 -0.622 -0.621 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.595 -0.594 -0.577 -0.558 -0.558 -0.539 -0.527 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.498 -0.473 -0.464 -0.449 -0.433 -0.433 -0.411 (1.000) (1.060) (0.820) (0.005) (0.000) (0.000) (0.000) -0.387 -0.288 -0.230 -0.081 -0.047 0.018 0.035 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.143 0.165 0.233 0.256 0.293 0.404 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) ( k-point: 6 -1.237 -1.237 -1.211 -1.187 -1.164 -1.144 -1.131 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -1.082 -1.078 -1.063 -1.011 -0.945 -0.909 -0.906 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.893 -0.891 -0.867 -0.860 -0.855 -0.843 -0.835 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.834 -0.833 -0.830 -0.819 -0.811 -0.796 -0.792 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.787 -0.787 -0.782 -0.767 -0.730 -0.714 -0.700 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.675 -0.671 -0.654 -0.637 -0.621 -0.606 -0.594 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.585 -0.579 -0.544 -0.537 -0.527 -0.508 -0.505 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.483 -0.456 -0.450 -0.448 -0.431 -0.413 -0.367 (1.000) (0.154) (0.009) (0.003) (0.000) (0.000) (0.000) -0.303 -0.247 -0.195 -0.119 -0.037 0.012 0.078 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.090 0.154 0.200 0.221 0.245 (0.000) (0.000) (0.000) (0.000) (0.000) ( k-point: 7 -1.252 -1.251 -1.209 -1.205 -1.159 -1.149 -1.092 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -1.076 -1.069 -1.060 -0.927 -0.923 -0.912 -0.900 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.895 -0.892 -0.878 -0.870 -0.864 -0.857 -0.856 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.836 -0.826 -0.826 -0.805 -0.805 -0.796 -0.792 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.785 -0.779 -0.715 -0.685 -0.680 -0.675 -0.670 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.663 -0.650 -0.640 -0.634 -0.632 -0.602 -0.547 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.535 -0.532 -0.530 -0.529 -0.519 -0.518 -0.463 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (0.731) -0.457 -0.455 -0.436 -0.431 -0.411 -0.343 -0.329 (0.186) (0.107) (0.000) (0.000) (0.000) (0.000) (0.000) -0.253 -0.240 -0.165 -0.157 -0.131 -0.123 0.034 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.051 (0.000) ( k-point: 8 -1.240 -1.236 -1.236 -1.227 -1.134 -1.123 -1.112 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -1.085 -1.074 -1.024 -0.995 -0.943 -0.922 -0.902 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.890 -0.880 -0.865 -0.857 -0.853 -0.851 -0.844 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.844 -0.834 -0.830 -0.817 -0.805 -0.792 -0.789 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.778 -0.746 -0.746 -0.744 -0.703 -0.686 -0.686 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.647 -0.623 -0.610 -0.606 -0.603 -0.587 -0.585 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.584 -0.562 -0.537 -0.518 -0.471 -0.471 -0.464 (1.000) (1.000) (1.000) (1.000) (1.080) (1.080) (0.862) -0.445 -0.442 -0.442 -0.439 -0.401 -0.349 -0.271 (0.001) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) -0.228 -0.196 -0.111 -0.041 -0.019 0.105 0.117 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.175 0.251 0.300 0.318 (0.000) (0.000) (0.000) (0.000) ( k-point: 9 -1.258 -1.257 -1.252 -1.250 -1.126 -1.120 -1.085 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -1.078 -1.052 -1.027 -0.940 -0.937 -0.924 -0.910 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.897 -0.893 -0.878 -0.875 -0.871 -0.867 -0.864 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.862 -0.833 -0.831 -0.787 -0.785 -0.782 -0.772 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.722 -0.722 -0.700 -0.688 -0.684 -0.677 -0.628 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.624 -0.616 -0.613 -0.609 -0.576 -0.566 -0.558 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.544 -0.519 -0.516 -0.475 -0.474 -0.450 -0.440 (1.000) (1.000) (1.000) (1.034) (1.041) (0.009) (0.000) -0.439 -0.419 -0.401 -0.390 -0.324 -0.267 -0.238 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) -0.194 -0.130 -0.108 -0.055 -0.049 -0.012 0.072 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.117 (0.000) ( k-point: 10 -1.286 -1.286 -1.265 -1.265 -1.121 -1.118 -1.084 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -1.084 -0.990 -0.964 -0.948 -0.948 -0.941 -0.923 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.913 -0.909 -0.901 -0.899 -0.882 -0.880 -0.866 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.862 -0.852 -0.847 -0.772 -0.771 -0.710 -0.703 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.696 -0.695 -0.694 -0.675 -0.665 -0.662 -0.602 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.593 -0.592 -0.586 -0.575 -0.575 -0.546 -0.511 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.508 -0.497 -0.487 -0.477 -0.460 -0.411 -0.410 (1.000) (1.000) (1.000) (1.013) (0.426) (0.000) (0.000) -0.330 -0.327 -0.221 -0.162 -0.089 -0.085 0.006 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.012 0.082 0.096 0.162 0.222 (0.000) (0.000) (0.000) (0.000) (0.000) ( MAX AND MIN OF CHARGE DENSITY 1014.1279 0.0001 MAX AND MIN COMPLEX COMPONENT 0.36E-12 -0.37E-12 NUMBER OF UNCONVERGED POTENTIAL COMPONENTS: 2442 LARGEST POTENTIAL DIFFERENCE: 10.2728 WITH KINETIC ENERGY: 0.011417 ITERATION NUMBER 26 : --------------------- BAND ENERGY = -19.3445668799 -4.10408580 HXC CORRECTION = 7298.0830114551 604.14331404 ------------------------------------------------------- KINETIC ENERGY = 490.2928536090 2.82682334 IONIC ENERGY = -7229.0874047128 ************ NONLOCAL ENERGY = -578.6330272312 -2.60454707 HARTREE ENERGY = 4220.8271125459 708.45736236 EXCHANGE CORRELATION = -98.1404662643 -1.00230898 ------------------------------------------------------- ALPHA TERM = 102.2243847506 0.00000000 EWALD TERM = 2636.7574841220 0.00000000 SMEARING CORRECTION = -0.0007942259 0.00060691 MAGNETIC CORRECTION = 0.0000000000 0.00000000 ------------------------------------------------------- NON-VARIATIONAL ETOT = -455.7594602938 99.20795700 TOTAL ENERGY = -455.7598574067 99.20826045 time for potential mixing 910.558180689811707 1134 SCFLOOP # H*Psi AFTER ITERATION 26 914.172914028167725 SCFLOOP TIME BEFORE ITERATION 27 MAX AND MIN OF POTENTIAL 4.1300 -1.4777 MAX AND MIN COMPLEX COMPONENT 0.14E-14 -0.13E-14 after 3 iter., residual error = 0.775396E-03 after 3 iter., residual error = 0.101529E-02 after 3 iter., residual error = 0.114378E-02 after 3 iter., residual error = 0.161909E-02 after 3 iter., residual error = 0.112511E-02 after 3 iter., residual error = 0.115492E-02 after 3 iter., residual error = 0.166460E-02 after 3 iter., residual error = 0.209628E-02 after 3 iter., residual error = 0.179243E-02 after 5 iter., residual error = 0.222579E-02 The Fermi level (includes vxc(0)) is -0.43600665 Ry vxc0(1)= -0.62238547 Ry k-point: 1 -1.402 -1.361 -1.358 -1.285 -1.208 -1.204 -1.194 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -1.134 -1.134 -1.103 -1.093 -1.081 -1.012 -1.009 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -1.008 -0.958 -0.937 -0.923 -0.894 -0.873 -0.872 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.872 -0.857 -0.851 -0.841 -0.830 -0.803 -0.791 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.790 -0.763 -0.745 -0.745 -0.736 -0.718 -0.718 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.715 -0.712 -0.655 -0.649 -0.644 -0.618 -0.607 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.596 -0.579 -0.579 -0.572 -0.572 -0.531 -0.531 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.520 -0.504 -0.421 -0.408 -0.395 -0.385 -0.376 (1.000) (1.000) (0.000) (0.000) (0.000) (0.000) (0.000) -0.376 -0.323 -0.323 -0.226 -0.214 0.060 0.079 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.104 0.158 0.184 0.208 0.313 0.458 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) ( k-point: 2 -1.362 -1.350 -1.312 -1.257 -1.239 -1.200 -1.188 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -1.170 -1.139 -1.109 -1.084 -1.076 -0.992 -0.987 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.958 -0.943 -0.916 -0.915 -0.881 -0.874 -0.870 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.847 -0.840 -0.829 -0.828 -0.816 -0.813 -0.804 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.795 -0.783 -0.756 -0.727 -0.723 -0.708 -0.708 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.696 -0.681 -0.681 -0.674 -0.653 -0.637 -0.602 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.569 -0.569 -0.565 -0.552 -0.552 -0.543 -0.529 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.491 -0.474 -0.442 -0.438 -0.377 -0.375 -0.356 (1.000) (1.000) (0.941) (0.563) (0.000) (0.000) (0.000) -0.349 -0.338 -0.304 -0.134 -0.109 -0.100 0.104 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.126 0.146 0.168 0.250 0.354 0.375 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) ( k-point: 3 -1.340 -1.339 -1.279 -1.225 -1.224 -1.206 -1.197 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -1.163 -1.127 -1.123 -1.081 -1.027 -0.982 -0.978 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.949 -0.914 -0.887 -0.886 -0.862 -0.859 -0.854 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.845 -0.836 -0.834 -0.829 -0.814 -0.792 -0.789 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.772 -0.733 -0.728 -0.725 -0.719 -0.714 -0.712 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.702 -0.699 -0.673 -0.623 -0.604 -0.597 -0.579 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.569 -0.563 -0.562 -0.549 -0.542 -0.518 -0.485 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.459 -0.439 -0.430 -0.398 -0.383 -0.368 -0.367 (1.001) (0.746) (0.055) (0.000) (0.000) (0.000) (0.000) -0.362 -0.351 -0.249 -0.188 -0.125 -0.034 0.033 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.049 0.118 0.170 0.195 0.216 0.272 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) ( k-point: 4 -1.344 -1.343 -1.266 -1.245 -1.220 -1.220 -1.164 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -1.150 -1.117 -1.104 -1.000 -0.994 -0.978 -0.976 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.968 -0.910 -0.877 -0.876 -0.861 -0.855 -0.853 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.852 -0.836 -0.834 -0.793 -0.777 -0.776 -0.761 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.748 -0.731 -0.726 -0.725 -0.714 -0.713 -0.697 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.682 -0.661 -0.648 -0.606 -0.602 -0.590 -0.589 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.551 -0.548 -0.535 -0.531 -0.511 -0.496 -0.466 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.465 -0.418 -0.416 -0.379 -0.374 -0.367 -0.364 (1.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) -0.305 -0.303 -0.242 -0.203 -0.197 -0.183 0.006 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.029 0.045 0.060 (0.000) (0.000) (0.000) ( k-point: 5 -1.321 -1.312 -1.300 -1.242 -1.235 -1.225 -1.218 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -1.177 -1.136 -1.123 -1.106 -1.029 -0.954 -0.952 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.947 -0.934 -0.906 -0.900 -0.879 -0.864 -0.863 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.832 -0.825 -0.824 -0.819 -0.819 -0.809 -0.791 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.780 -0.772 -0.772 -0.768 -0.757 -0.711 -0.702 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.679 -0.668 -0.667 -0.663 -0.634 -0.604 -0.604 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.585 -0.584 -0.577 -0.519 -0.514 -0.514 -0.500 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.476 -0.450 -0.436 -0.425 -0.399 -0.399 -0.373 (1.000) (1.052) (0.417) (0.005) (0.000) (0.000) (0.000) -0.359 -0.278 -0.228 -0.075 -0.042 -0.033 -0.020 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.148 0.172 0.216 0.230 0.299 0.410 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) ( k-point: 6 -1.308 -1.308 -1.282 -1.255 -1.233 -1.214 -1.198 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -1.150 -1.147 -1.125 -1.078 -0.993 -0.940 -0.940 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.922 -0.920 -0.908 -0.885 -0.883 -0.880 -0.842 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.822 -0.819 -0.812 -0.811 -0.807 -0.785 -0.784 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.780 -0.768 -0.765 -0.763 -0.725 -0.694 -0.686 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.665 -0.661 -0.646 -0.622 -0.610 -0.602 -0.590 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.568 -0.562 -0.530 -0.499 -0.495 -0.468 -0.467 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.464 -0.434 -0.415 -0.413 -0.401 -0.383 -0.349 (1.000) (0.207) (0.000) (0.000) (0.000) (0.000) (0.000) -0.301 -0.293 -0.191 -0.119 -0.076 0.016 0.085 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.087 0.172 0.196 0.232 0.252 (0.000) (0.000) (0.000) (0.000) (0.000) ( k-point: 7 -1.323 -1.322 -1.280 -1.275 -1.228 -1.219 -1.160 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -1.143 -1.135 -1.123 -0.976 -0.970 -0.943 -0.936 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.927 -0.927 -0.917 -0.885 -0.883 -0.876 -0.848 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.848 -0.806 -0.805 -0.791 -0.791 -0.783 -0.775 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.769 -0.765 -0.744 -0.689 -0.671 -0.665 -0.664 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.655 -0.637 -0.633 -0.621 -0.620 -0.609 -0.586 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.507 -0.506 -0.492 -0.490 -0.483 -0.477 -0.475 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.434 -0.427 -0.420 -0.400 -0.398 -0.325 -0.324 (0.225) (0.011) (0.000) (0.000) (0.000) (0.000) (0.000) -0.255 -0.219 -0.168 -0.163 -0.116 -0.115 0.054 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.074 (0.000) ( k-point: 8 -1.311 -1.308 -1.307 -1.297 -1.200 -1.189 -1.181 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -1.153 -1.139 -1.096 -1.052 -0.987 -0.957 -0.934 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.922 -0.907 -0.890 -0.882 -0.851 -0.849 -0.840 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.830 -0.826 -0.822 -0.817 -0.815 -0.814 -0.781 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.779 -0.751 -0.722 -0.722 -0.703 -0.670 -0.670 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.643 -0.616 -0.606 -0.602 -0.595 -0.568 -0.568 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.563 -0.541 -0.506 -0.493 -0.457 -0.436 -0.436 (1.000) (1.000) (1.000) (1.000) (1.004) (0.421) (0.408) -0.416 -0.410 -0.399 -0.399 -0.383 -0.337 -0.286 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) -0.263 -0.189 -0.128 -0.081 -0.016 0.066 0.108 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.182 0.233 0.300 0.330 (0.000) (0.000) (0.000) (0.000) ( k-point: 9 -1.329 -1.328 -1.323 -1.321 -1.191 -1.185 -1.151 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -1.142 -1.118 -1.094 -0.984 -0.976 -0.975 -0.947 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.924 -0.918 -0.884 -0.881 -0.855 -0.854 -0.847 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.847 -0.837 -0.835 -0.802 -0.802 -0.787 -0.779 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.726 -0.706 -0.698 -0.683 -0.678 -0.666 -0.633 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.617 -0.609 -0.605 -0.602 -0.560 -0.546 -0.526 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.522 -0.505 -0.487 -0.480 -0.452 -0.443 -0.437 (1.000) (1.000) (1.000) (1.000) (1.025) (1.027) (0.535) -0.404 -0.404 -0.367 -0.358 -0.326 -0.263 -0.252 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) -0.195 -0.128 -0.111 -0.050 -0.026 0.001 0.085 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.131 (0.000) ( k-point: 10 -1.356 -1.356 -1.336 -1.336 -1.186 -1.182 -1.142 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -1.142 -1.059 -1.038 -0.995 -0.993 -0.981 -0.961 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.929 -0.923 -0.887 -0.886 -0.885 -0.885 -0.848 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.847 -0.843 -0.841 -0.779 -0.778 -0.742 -0.735 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.704 -0.685 -0.684 -0.669 -0.669 -0.658 -0.587 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.583 -0.583 -0.578 -0.569 -0.541 -0.541 -0.488 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.483 -0.478 -0.471 -0.456 -0.453 -0.381 -0.379 (1.000) (1.000) (1.000) (1.004) (1.016) (0.000) (0.000) -0.357 -0.282 -0.225 -0.167 -0.137 -0.102 -0.086 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) -0.029 0.001 0.090 0.168 0.222 (0.000) (0.000) (0.000) (0.000) (0.000) ( MAX AND MIN OF CHARGE DENSITY 1023.8925 0.0000 MAX AND MIN COMPLEX COMPONENT 0.35E-12 -0.37E-12 NUMBER OF UNCONVERGED POTENTIAL COMPONENTS: 2602 LARGEST POTENTIAL DIFFERENCE: 11.7394 WITH KINETIC ENERGY: 0.011417 ITERATION NUMBER 27 : --------------------- BAND ENERGY = -21.0314983944 -1.68693151 HXC CORRECTION = 7411.6695174590 113.58650600 ------------------------------------------------------- KINETIC ENERGY = 490.5635515334 0.27069792 IONIC ENERGY = -7344.7942240959 ************ NONLOCAL ENERGY = -578.4703432909 0.16268394 HARTREE ENERGY = 4372.9887898472 152.16167730 EXCHANGE CORRELATION = -98.4207428591 -0.28027659 ------------------------------------------------------- ALPHA TERM = 102.2243847506 0.00000000 EWALD TERM = 2636.7574841220 0.00000000 SMEARING CORRECTION = -0.0010866110 -0.00029239 MAGNETIC CORRECTION = 0.0000000000 0.00000000 ------------------------------------------------------- NON-VARIATIONAL ETOT = -419.1516432982 36.60781700 TOTAL ENERGY = -419.1521866037 36.60767080 time for potential mixing 943.604803442955017 1176 SCFLOOP # H*Psi AFTER ITERATION 27 947.219534516334534 SCFLOOP TIME BEFORE ITERATION 28 MAX AND MIN OF POTENTIAL 4.2075 -1.4015 MAX AND MIN COMPLEX COMPONENT 0.14E-14 -0.14E-14 after 3 iter., residual error = 0.845900E-03 after 3 iter., residual error = 0.104255E-02 after 3 iter., residual error = 0.109925E-02 after 3 iter., residual error = 0.139882E-02 after 3 iter., residual error = 0.105586E-02 after 3 iter., residual error = 0.116524E-02 after 3 iter., residual error = 0.170094E-02 after 3 iter., residual error = 0.159649E-02 after 3 iter., residual error = 0.209531E-02 after 4 iter., residual error = 0.266879E-02 The Fermi level (includes vxc(0)) is -0.41074621 Ry vxc0(1)= -0.62205197 Ry k-point: 1 -1.343 -1.275 -1.266 -1.191 -1.147 -1.134 -1.109 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -1.090 -1.042 -1.020 -1.020 -1.015 -0.998 -0.979 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.969 -0.965 -0.959 -0.936 -0.909 -0.886 -0.886 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.886 -0.857 -0.854 -0.837 -0.832 -0.803 -0.800 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.796 -0.787 -0.786 -0.771 -0.745 -0.738 -0.737 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.736 -0.736 -0.676 -0.663 -0.661 -0.641 -0.638 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.618 -0.615 -0.614 -0.583 -0.583 -0.542 -0.542 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.516 -0.487 -0.406 -0.393 -0.360 -0.355 -0.333 (1.000) (1.000) (0.094) (0.000) (0.000) (0.000) (0.000) -0.333 -0.282 -0.282 -0.222 -0.213 0.063 0.085 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.129 0.202 0.208 0.228 0.315 0.457 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) ( k-point: 2 -1.299 -1.259 -1.223 -1.169 -1.161 -1.107 -1.105 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -1.089 -1.057 -1.054 -1.005 -0.993 -0.991 -0.987 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.949 -0.945 -0.932 -0.929 -0.889 -0.888 -0.878 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.849 -0.845 -0.844 -0.841 -0.826 -0.818 -0.812 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.804 -0.794 -0.776 -0.753 -0.742 -0.737 -0.736 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.725 -0.713 -0.706 -0.689 -0.674 -0.663 -0.625 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.608 -0.608 -0.606 -0.585 -0.542 -0.516 -0.511 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.467 -0.446 -0.409 -0.406 -0.351 -0.334 -0.328 (1.000) (1.000) (0.269) (0.078) (0.000) (0.000) (0.000) -0.312 -0.306 -0.296 -0.128 -0.109 -0.045 0.107 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.129 0.156 0.180 0.251 0.343 0.362 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) ( k-point: 3 -1.260 -1.251 -1.189 -1.143 -1.136 -1.126 -1.101 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -1.087 -1.043 -1.036 -1.007 -0.991 -0.978 -0.975 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.950 -0.927 -0.893 -0.890 -0.876 -0.872 -0.863 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.853 -0.840 -0.840 -0.833 -0.819 -0.812 -0.811 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.783 -0.755 -0.754 -0.750 -0.749 -0.738 -0.733 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.725 -0.712 -0.686 -0.646 -0.644 -0.634 -0.622 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.610 -0.602 -0.594 -0.534 -0.511 -0.499 -0.459 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.435 -0.415 -0.397 -0.370 -0.345 -0.334 -0.325 (1.000) (0.795) (0.001) (0.000) (0.000) (0.000) (0.000) -0.325 -0.307 -0.237 -0.182 -0.104 -0.034 0.033 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.039 0.105 0.169 0.195 0.217 (0.000) (0.000) (0.000) (0.000) (0.000) ( k-point: 4 -1.258 -1.257 -1.173 -1.152 -1.129 -1.128 -1.084 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -1.083 -1.033 -1.023 -0.992 -0.983 -0.972 -0.958 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.931 -0.909 -0.884 -0.882 -0.874 -0.864 -0.860 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.856 -0.840 -0.837 -0.800 -0.798 -0.785 -0.777 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.766 -0.762 -0.758 -0.742 -0.734 -0.732 -0.709 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.694 -0.680 -0.651 -0.639 -0.638 -0.625 -0.610 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.549 -0.545 -0.514 -0.511 -0.497 -0.496 -0.478 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.474 -0.392 -0.387 -0.370 -0.365 -0.325 -0.325 (1.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) -0.286 -0.285 -0.219 -0.203 -0.177 -0.176 0.005 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.023 0.058 0.072 (0.000) (0.000) (0.000) ( k-point: 5 -1.255 -1.216 -1.213 -1.150 -1.146 -1.145 -1.129 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -1.091 -1.050 -1.048 -1.018 -0.996 -0.963 -0.961 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.945 -0.937 -0.914 -0.909 -0.878 -0.866 -0.855 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.846 -0.841 -0.838 -0.837 -0.836 -0.819 -0.808 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.789 -0.786 -0.785 -0.779 -0.777 -0.726 -0.718 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.712 -0.711 -0.711 -0.689 -0.658 -0.643 -0.639 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.623 -0.622 -0.596 -0.528 -0.485 -0.479 -0.479 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.451 -0.424 -0.403 -0.396 -0.359 -0.359 -0.342 (1.000) (1.059) (0.024) (0.000) (0.000) (0.000) (0.000) -0.328 -0.274 -0.224 -0.065 -0.033 0.014 0.033 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.151 0.174 0.220 0.233 0.299 0.403 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) ( k-point: 6 -1.227 -1.216 -1.192 -1.169 -1.146 -1.122 -1.116 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -1.064 -1.062 -1.061 -0.999 -0.973 -0.946 -0.945 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.935 -0.925 -0.900 -0.891 -0.888 -0.873 -0.844 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.836 -0.833 -0.830 -0.828 -0.822 -0.801 -0.801 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.794 -0.777 -0.773 -0.771 -0.743 -0.716 -0.713 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.704 -0.696 -0.679 -0.653 -0.640 -0.639 -0.626 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.603 -0.583 -0.533 -0.476 -0.463 -0.449 -0.433 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.001) -0.433 -0.412 -0.378 -0.373 -0.369 -0.350 -0.327 (1.001) (0.567) (0.000) (0.000) (0.000) (0.000) (0.000) -0.283 -0.247 -0.186 -0.114 -0.058 0.019 0.074 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.086 0.160 0.198 0.229 0.251 (0.000) (0.000) (0.000) (0.000) (0.000) ( k-point: 7 -1.234 -1.234 -1.189 -1.187 -1.142 -1.129 -1.077 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -1.065 -1.059 -1.056 -0.952 -0.950 -0.946 -0.941 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.938 -0.921 -0.894 -0.893 -0.884 -0.866 -0.861 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.859 -0.819 -0.818 -0.812 -0.812 -0.794 -0.787 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.776 -0.773 -0.733 -0.720 -0.714 -0.703 -0.695 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.680 -0.666 -0.657 -0.650 -0.650 -0.628 -0.560 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.492 -0.492 -0.482 -0.462 -0.458 -0.454 -0.444 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.439 -0.418 -0.407 -0.361 -0.360 -0.324 -0.321 (1.000) (1.019) (0.128) (0.000) (0.000) (0.000) (0.000) -0.232 -0.210 -0.163 -0.152 -0.119 -0.113 0.062 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.086 (0.000) ( k-point: 8 -1.225 -1.217 -1.216 -1.207 -1.124 -1.111 -1.092 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -1.071 -1.069 -1.011 -0.995 -0.971 -0.953 -0.935 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.927 -0.914 -0.892 -0.889 -0.860 -0.851 -0.845 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.844 -0.841 -0.834 -0.831 -0.827 -0.820 -0.800 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.797 -0.765 -0.731 -0.731 -0.717 -0.697 -0.695 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.663 -0.654 -0.644 -0.640 -0.621 -0.611 -0.611 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.568 -0.532 -0.490 -0.469 -0.438 -0.399 -0.399 (1.000) (1.000) (1.000) (1.000) (1.000) (0.003) (0.003) -0.389 -0.372 -0.363 -0.363 -0.360 -0.325 -0.258 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) -0.234 -0.186 -0.103 -0.037 -0.014 0.098 0.111 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.182 0.227 0.298 0.316 (0.000) (0.000) (0.000) (0.000) ( k-point: 9 -1.241 -1.239 -1.233 -1.231 -1.118 -1.112 -1.079 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -1.078 -1.041 -1.014 -0.970 -0.964 -0.933 -0.928 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.924 -0.919 -0.896 -0.894 -0.868 -0.867 -0.863 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.860 -0.842 -0.840 -0.815 -0.815 -0.795 -0.787 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.730 -0.721 -0.706 -0.705 -0.696 -0.688 -0.656 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.653 -0.635 -0.632 -0.625 -0.595 -0.578 -0.507 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.507 -0.487 -0.464 -0.446 -0.433 -0.417 -0.406 (1.000) (1.000) (1.000) (1.000) (1.001) (0.941) (0.105) -0.362 -0.361 -0.350 -0.329 -0.310 -0.252 -0.251 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) -0.185 -0.121 -0.119 -0.053 -0.031 0.001 0.084 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.136 (0.000) ( k-point: 10 -1.268 -1.268 -1.246 -1.246 -1.116 -1.113 -1.096 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -1.096 -0.990 -0.981 -0.954 -0.950 -0.930 -0.929 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.925 -0.921 -0.910 -0.909 -0.897 -0.896 -0.865 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.860 -0.851 -0.847 -0.787 -0.786 -0.750 -0.741 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.720 -0.702 -0.696 -0.691 -0.689 -0.681 -0.631 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.630 -0.590 -0.587 -0.544 -0.530 -0.527 -0.524 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.524 -0.458 -0.444 -0.438 -0.433 -0.345 -0.336 (1.000) (1.000) (1.000) (1.000) (1.001) (0.000) (0.000) -0.333 -0.243 -0.225 -0.155 -0.145 -0.087 -0.077 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.007 0.011 0.092 0.163 0.220 (0.000) (0.000) (0.000) (0.000) (0.000) ( MAX AND MIN OF CHARGE DENSITY 1004.9057 0.0000 MAX AND MIN COMPLEX COMPONENT 0.37E-12 -0.38E-12 NUMBER OF UNCONVERGED POTENTIAL COMPONENTS: 2636 LARGEST POTENTIAL DIFFERENCE: 12.4686 WITH KINETIC ENERGY: 0.011417 ITERATION NUMBER 28 : --------------------- BAND ENERGY = -19.9492568675 1.08224153 HXC CORRECTION = 7478.8591429249 67.18962547 ------------------------------------------------------- KINETIC ENERGY = 486.3010169093 -4.26253462 IONIC ENERGY = -7412.4189949235 -67.62477083 NONLOCAL ENERGY = -572.6904217782 5.77992151 HARTREE ENERGY = 4457.1383310775 84.14954123 EXCHANGE CORRELATION = -98.2905544456 0.13018841 ------------------------------------------------------- ALPHA TERM = 102.2243847506 0.00000000 EWALD TERM = 2636.7574841220 0.00000000 SMEARING CORRECTION = -0.0003663505 0.00072026 MAGNETIC CORRECTION = 0.0000000000 0.00000000 ------------------------------------------------------- NON-VARIATIONAL ETOT = -400.9789374632 18.17270583 TOTAL ENERGY = -400.9791206385 18.17306597 time for potential mixing 975.873027682304382 1217 SCFLOOP # H*Psi AFTER ITERATION 28 979.487758994102478 SCFLOOP TIME BEFORE ITERATION 29 MAX AND MIN OF POTENTIAL 4.1688 -1.3899 MAX AND MIN COMPLEX COMPONENT 0.14E-14 -0.13E-14 after 3 iter., residual error = 0.165192E-03 after 3 iter., residual error = 0.181727E-03 after 3 iter., residual error = 0.189542E-03 after 3 iter., residual error = 0.196366E-03 after 3 iter., residual error = 0.207520E-03 after 3 iter., residual error = 0.198197E-03 after 3 iter., residual error = 0.261435E-03 after 3 iter., residual error = 0.315782E-03 after 3 iter., residual error = 0.305234E-03 after 3 iter., residual error = 0.619524E-03 The Fermi level (includes vxc(0)) is -0.42480664 Ry vxc0(1)= -0.62161266 Ry k-point: 1 -1.332 -1.258 -1.248 -1.172 -1.135 -1.118 -1.088 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -1.071 -1.023 -1.002 -1.001 -0.996 -0.977 -0.960 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.954 -0.953 -0.948 -0.932 -0.907 -0.888 -0.888 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.877 -0.840 -0.835 -0.818 -0.817 -0.799 -0.782 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.779 -0.775 -0.775 -0.771 -0.740 -0.736 -0.735 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.733 -0.731 -0.671 -0.663 -0.659 -0.637 -0.633 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.611 -0.604 -0.603 -0.568 -0.567 -0.564 -0.564 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.521 -0.495 -0.417 -0.401 -0.379 -0.373 -0.356 (1.000) (1.000) (0.019) (0.000) (0.000) (0.000) (0.000) -0.356 -0.308 -0.308 -0.230 -0.220 0.060 0.083 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.138 0.201 0.219 0.235 0.312 0.455 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) ( k-point: 2 -1.288 -1.241 -1.205 -1.151 -1.144 -1.087 -1.087 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -1.071 -1.041 -1.034 -0.984 -0.973 -0.973 -0.967 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.934 -0.932 -0.918 -0.918 -0.890 -0.888 -0.863 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.846 -0.846 -0.828 -0.823 -0.811 -0.808 -0.807 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.796 -0.788 -0.766 -0.746 -0.738 -0.734 -0.733 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.716 -0.704 -0.701 -0.687 -0.673 -0.657 -0.617 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.597 -0.597 -0.591 -0.575 -0.548 -0.537 -0.526 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.481 -0.460 -0.427 -0.422 -0.362 -0.356 -0.346 (1.000) (1.000) (0.578) (0.179) (0.000) (0.000) (0.000) -0.335 -0.329 -0.300 -0.134 -0.114 -0.033 0.105 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.127 0.166 0.186 0.249 0.333 0.357 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) ( k-point: 3 -1.246 -1.233 -1.170 -1.125 -1.120 -1.106 -1.081 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -1.067 -1.024 -1.018 -0.989 -0.971 -0.959 -0.958 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.934 -0.916 -0.885 -0.884 -0.864 -0.864 -0.852 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.836 -0.832 -0.830 -0.818 -0.811 -0.804 -0.804 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.778 -0.749 -0.748 -0.746 -0.744 -0.737 -0.731 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.722 -0.713 -0.682 -0.639 -0.634 -0.622 -0.608 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.598 -0.592 -0.586 -0.543 -0.530 -0.512 -0.473 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.449 -0.430 -0.415 -0.384 -0.367 -0.352 -0.348 (1.000) (0.928) (0.007) (0.000) (0.000) (0.000) (0.000) -0.348 -0.302 -0.233 -0.181 -0.092 -0.034 0.031 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.044 0.106 0.165 0.191 0.214 (0.000) (0.000) (0.000) (0.000) (0.000) ( k-point: 4 -1.241 -1.239 -1.153 -1.133 -1.110 -1.109 -1.065 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -1.065 -1.014 -1.005 -0.973 -0.965 -0.954 -0.941 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.914 -0.898 -0.878 -0.878 -0.869 -0.857 -0.847 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.845 -0.826 -0.823 -0.795 -0.794 -0.774 -0.771 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.761 -0.750 -0.750 -0.741 -0.730 -0.728 -0.706 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.689 -0.672 -0.644 -0.628 -0.628 -0.613 -0.596 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.550 -0.548 -0.525 -0.524 -0.503 -0.497 -0.484 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.483 -0.408 -0.406 -0.377 -0.368 -0.348 -0.347 (1.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) -0.300 -0.300 -0.220 -0.210 -0.169 -0.164 0.008 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.030 0.046 0.065 (0.000) (0.000) (0.000) ( k-point: 5 -1.244 -1.197 -1.195 -1.131 -1.128 -1.126 -1.110 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -1.071 -1.032 -1.030 -0.997 -0.979 -0.945 -0.943 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.930 -0.920 -0.900 -0.896 -0.859 -0.849 -0.844 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.841 -0.840 -0.837 -0.831 -0.823 -0.810 -0.805 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.788 -0.787 -0.787 -0.781 -0.772 -0.724 -0.716 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.700 -0.699 -0.697 -0.682 -0.648 -0.633 -0.633 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.612 -0.611 -0.587 -0.527 -0.501 -0.501 -0.494 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.465 -0.436 -0.420 -0.411 -0.381 -0.381 -0.361 (1.000) (1.082) (0.102) (0.001) (0.000) (0.000) (0.000) -0.347 -0.278 -0.224 -0.069 -0.037 0.026 0.044 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.150 0.171 0.227 0.236 0.297 0.400 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) ( k-point: 6 -1.212 -1.198 -1.173 -1.151 -1.126 -1.103 -1.098 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -1.045 -1.043 -1.043 -0.979 -0.956 -0.930 -0.927 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.918 -0.910 -0.882 -0.874 -0.871 -0.855 -0.836 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.834 -0.830 -0.830 -0.825 -0.815 -0.796 -0.795 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.791 -0.779 -0.777 -0.772 -0.735 -0.712 -0.704 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.694 -0.689 -0.668 -0.644 -0.630 -0.627 -0.614 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.595 -0.579 -0.531 -0.489 -0.482 -0.461 -0.454 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.453 -0.424 -0.397 -0.395 -0.386 -0.368 -0.340 (1.000) (0.295) (0.000) (0.000) (0.000) (0.000) (0.000) -0.288 -0.235 -0.186 -0.113 -0.046 0.018 0.081 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.084 0.154 0.196 0.221 (0.000) (0.000) (0.000) (0.000) ( k-point: 7 -1.217 -1.216 -1.171 -1.169 -1.123 -1.110 -1.058 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -1.045 -1.040 -1.038 -0.935 -0.934 -0.927 -0.924 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.921 -0.901 -0.879 -0.877 -0.869 -0.864 -0.858 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.845 -0.820 -0.819 -0.806 -0.806 -0.792 -0.787 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.779 -0.774 -0.720 -0.705 -0.701 -0.692 -0.685 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.672 -0.659 -0.649 -0.643 -0.642 -0.615 -0.546 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.504 -0.504 -0.479 -0.479 -0.470 -0.467 -0.462 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.443 -0.427 -0.413 -0.381 -0.380 -0.327 -0.320 (1.011) (0.668) (0.002) (0.000) (0.000) (0.000) (0.000) -0.237 -0.220 -0.154 -0.152 -0.123 -0.117 0.049 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.074 (0.000) ( k-point: 8 -1.208 -1.199 -1.197 -1.189 -1.106 -1.092 -1.073 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -1.052 -1.051 -0.995 -0.974 -0.953 -0.935 -0.918 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.909 -0.897 -0.876 -0.873 -0.853 -0.845 -0.844 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.841 -0.834 -0.829 -0.828 -0.817 -0.811 -0.793 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.789 -0.756 -0.735 -0.735 -0.708 -0.693 -0.692 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.653 -0.641 -0.629 -0.625 -0.613 -0.601 -0.601 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.571 -0.537 -0.501 -0.483 -0.444 -0.420 -0.420 (1.000) (1.000) (1.000) (1.000) (1.006) (0.084) (0.081) -0.401 -0.391 -0.386 -0.386 -0.374 -0.332 -0.260 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) -0.221 -0.187 -0.103 -0.025 -0.014 0.110 0.111 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.180 0.232 0.297 (0.000) (0.000) (0.000) ( k-point: 9 -1.224 -1.221 -1.214 -1.212 -1.100 -1.094 -1.060 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -1.060 -1.022 -0.995 -0.952 -0.945 -0.916 -0.909 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.908 -0.903 -0.882 -0.879 -0.870 -0.869 -0.862 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.861 -0.833 -0.831 -0.804 -0.802 -0.788 -0.778 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.723 -0.718 -0.702 -0.699 -0.692 -0.682 -0.643 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.639 -0.628 -0.626 -0.616 -0.583 -0.564 -0.523 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.523 -0.490 -0.478 -0.445 -0.436 -0.433 -0.408 (1.000) (1.000) (1.000) (1.003) (1.080) (1.060) (0.000) -0.384 -0.384 -0.359 -0.346 -0.317 -0.255 -0.242 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) -0.186 -0.122 -0.111 -0.052 -0.037 -0.006 0.073 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.128 (0.000) ( k-point: 10 -1.251 -1.251 -1.227 -1.227 -1.097 -1.094 -1.079 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -1.078 -0.972 -0.964 -0.935 -0.932 -0.913 -0.910 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.909 -0.906 -0.900 -0.896 -0.895 -0.895 -0.864 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.858 -0.848 -0.843 -0.777 -0.775 -0.733 -0.721 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.712 -0.698 -0.696 -0.683 -0.681 -0.673 -0.617 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.616 -0.593 -0.590 -0.540 -0.540 -0.535 -0.515 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.512 -0.473 -0.457 -0.454 -0.450 -0.359 -0.358 (1.000) (1.000) (1.000) (1.000) (1.000) (0.000) (0.000) -0.332 -0.269 -0.221 -0.211 -0.153 -0.085 -0.064 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.011 0.022 0.095 0.158 0.217 (0.000) (0.000) (0.000) (0.000) (0.000) ( MAX AND MIN OF CHARGE DENSITY 999.0062 0.0000 MAX AND MIN COMPLEX COMPONENT 0.36E-12 -0.37E-12 NUMBER OF UNCONVERGED POTENTIAL COMPONENTS: 2512 LARGEST POTENTIAL DIFFERENCE: 11.8138 WITH KINETIC ENERGY: 0.011417 ITERATION NUMBER 29 : --------------------- BAND ENERGY = -19.1540478032 0.79520906 HXC CORRECTION = 7426.2305141561 -52.62862877 ------------------------------------------------------- KINETIC ENERGY = 486.3508990650 0.04988216 IONIC ENERGY = -7358.7542221928 53.66477273 NONLOCAL ENERGY = -572.9812388315 -0.29081705 HARTREE ENERGY = 4386.0169023147 -71.12142876 EXCHANGE CORRELATION = -98.1345936416 0.15596080 ------------------------------------------------------- ALPHA TERM = 102.2243847506 0.00000000 EWALD TERM = 2636.7574841220 0.00000000 SMEARING CORRECTION = -0.0001915089 0.00017484 MAGNETIC CORRECTION = 0.0000000000 0.00000000 ------------------------------------------------------- NON-VARIATIONAL ETOT = -418.5204801680 -17.54154270 TOTAL ENERGY = -418.5205759224 -17.54145528 time for potential mixing 1007.42788887023926 1257 SCFLOOP # H*Psi AFTER ITERATION 29 1011.04262137413025 SCFLOOP TIME BEFORE ITERATION 30 MAX AND MIN OF POTENTIAL 3.8359 -1.1091 MAX AND MIN COMPLEX COMPONENT 0.13E-14 -0.13E-14 after 3 iter., residual error = 0.753978E-02 after 3 iter., residual error = 0.964253E-02 after 3 iter., residual error = 0.110790E-01 after 3 iter., residual error = 0.128445E-01 after 3 iter., residual error = 0.114693E-01 after 3 iter., residual error = 0.128462E-01 after 3 iter., residual error = 0.159019E-01 after 3 iter., residual error = 0.164016E-01 after 3 iter., residual error = 0.192656E-01 after 3 iter., residual error = 0.257334E-01 The Fermi level (includes vxc(0)) is -0.53327356 Ry vxc0(1)= -0.62201024 Ry k-point: 1 -1.111 -1.042 -1.014 -0.984 -0.955 -0.938 -0.928 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.914 -0.910 -0.910 -0.907 -0.888 -0.865 -0.860 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.845 -0.802 -0.793 -0.788 -0.768 -0.756 -0.752 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.749 -0.749 -0.743 -0.733 -0.727 -0.724 -0.718 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.706 -0.688 -0.671 -0.670 -0.665 -0.661 -0.658 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.650 -0.642 -0.641 -0.635 -0.629 -0.606 -0.605 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.601 -0.599 -0.585 -0.584 -0.574 -0.568 -0.564 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.563 -0.560 -0.556 -0.530 -0.526 -0.516 -0.515 (1.000) (1.000) (1.001) (0.141) (0.028) (0.000) (0.000) -0.511 -0.446 -0.380 -0.293 -0.262 0.007 0.024 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.144 0.254 0.322 0.425 0.436 0.466 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) ( k-point: 2 -1.060 -0.997 -0.971 -0.950 -0.926 -0.915 -0.896 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.893 -0.891 -0.873 -0.868 -0.861 -0.856 -0.847 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.815 -0.789 -0.788 -0.779 -0.775 -0.758 -0.751 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.746 -0.746 -0.741 -0.739 -0.738 -0.729 -0.725 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.709 -0.705 -0.702 -0.698 -0.694 -0.676 -0.671 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.666 -0.653 -0.652 -0.644 -0.639 -0.623 -0.623 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.617 -0.617 -0.601 -0.588 -0.584 -0.579 -0.577 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.576 -0.552 -0.547 -0.529 -0.527 -0.520 -0.505 (1.000) (1.007) (1.056) (0.115) (0.059) (0.001) (0.000) -0.441 -0.356 -0.276 -0.184 -0.131 0.054 0.072 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.183 0.194 0.289 0.294 0.301 0.363 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) ( k-point: 3 -0.986 -0.950 -0.928 -0.923 -0.916 -0.904 -0.881 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.880 -0.861 -0.857 -0.841 -0.823 -0.818 -0.804 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.804 -0.773 -0.769 -0.754 -0.753 -0.752 -0.750 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.746 -0.744 -0.742 -0.741 -0.739 -0.729 -0.727 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.724 -0.722 -0.713 -0.705 -0.700 -0.692 -0.684 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.674 -0.658 -0.644 -0.644 -0.637 -0.610 -0.609 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.608 -0.599 -0.583 -0.581 -0.573 -0.567 -0.563 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.555 -0.546 -0.544 -0.538 -0.531 -0.507 -0.447 (1.002) (1.071) (1.083) (0.847) (0.242) (0.000) (0.000) -0.362 -0.262 -0.164 -0.081 -0.025 0.003 0.052 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.059 0.146 0.152 0.182 0.216 (0.000) (0.000) (0.000) (0.000) (0.000) ( k-point: 4 -0.954 -0.950 -0.918 -0.917 -0.908 -0.906 -0.889 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.881 -0.833 -0.832 -0.815 -0.812 -0.806 -0.790 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.784 -0.783 -0.774 -0.771 -0.769 -0.766 -0.761 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.761 -0.752 -0.751 -0.731 -0.729 -0.727 -0.722 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.717 -0.709 -0.701 -0.700 -0.676 -0.668 -0.658 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.651 -0.646 -0.635 -0.623 -0.610 -0.587 -0.585 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.573 -0.571 -0.568 -0.563 -0.543 -0.541 -0.540 (1.000) (1.000) (1.000) (1.000) (1.082) (1.043) (0.999) -0.539 -0.489 -0.481 -0.446 -0.446 -0.442 -0.391 (0.925) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) -0.340 -0.308 -0.263 -0.260 -0.086 -0.085 0.038 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.039 0.118 0.122 (0.000) (0.000) (0.000) ( k-point: 5 -1.014 -0.952 -0.927 -0.908 -0.893 -0.870 -0.869 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.861 -0.856 -0.854 -0.854 -0.845 -0.831 -0.829 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.827 -0.813 -0.813 -0.801 -0.797 -0.797 -0.776 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.764 -0.751 -0.742 -0.738 -0.736 -0.731 -0.718 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.718 -0.705 -0.704 -0.689 -0.680 -0.679 -0.674 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.672 -0.660 -0.653 -0.652 -0.650 -0.639 -0.621 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.621 -0.615 -0.609 -0.607 -0.592 -0.592 -0.581 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.570 -0.568 -0.534 -0.533 -0.516 -0.488 -0.436 (1.000) (1.000) (0.516) (0.402) (0.000) (0.000) (0.000) -0.367 -0.283 -0.202 -0.109 -0.047 0.102 0.120 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.228 0.261 0.267 0.340 0.361 0.406 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) ( k-point: 6 -0.951 -0.911 -0.894 -0.886 -0.873 -0.872 -0.867 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.862 -0.852 -0.843 -0.837 -0.835 -0.831 -0.819 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.817 -0.816 -0.804 -0.804 -0.789 -0.779 -0.771 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.770 -0.764 -0.750 -0.739 -0.733 -0.731 -0.727 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.703 -0.697 -0.693 -0.689 -0.680 -0.668 -0.665 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.660 -0.656 -0.641 -0.638 -0.624 -0.622 -0.614 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.614 -0.599 -0.594 -0.587 -0.573 -0.566 -0.561 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.555 -0.538 -0.529 -0.527 -0.478 -0.419 -0.356 (1.001) (0.887) (0.114) (0.041) (0.000) (0.000) (0.000) -0.281 -0.190 -0.097 -0.013 0.016 0.056 0.094 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.099 0.175 0.219 0.254 (0.000) (0.000) (0.000) (0.000) ( k-point: 7 -0.922 -0.916 -0.899 -0.898 -0.893 -0.883 -0.873 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.869 -0.861 -0.858 -0.843 -0.836 -0.826 -0.824 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.816 -0.814 -0.808 -0.806 -0.780 -0.768 -0.765 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.763 -0.736 -0.732 -0.724 -0.722 -0.707 -0.705 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.698 -0.697 -0.686 -0.682 -0.677 -0.676 -0.665 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.656 -0.652 -0.642 -0.620 -0.601 -0.594 -0.588 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.570 -0.563 -0.554 -0.553 -0.542 -0.540 -0.529 (1.000) (1.000) (1.003) (1.007) (1.061) (0.986) (0.106) -0.528 -0.450 -0.419 -0.405 -0.372 -0.314 -0.268 (0.063) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) -0.244 -0.224 -0.206 -0.203 -0.050 -0.038 0.045 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.052 (0.000) ( k-point: 8 -0.931 -0.902 -0.891 -0.889 -0.886 -0.876 -0.870 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.866 -0.861 -0.859 -0.859 -0.845 -0.840 -0.840 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.838 -0.838 -0.818 -0.799 -0.787 -0.775 -0.765 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.764 -0.753 -0.748 -0.737 -0.735 -0.718 -0.685 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.669 -0.668 -0.652 -0.641 -0.637 -0.637 -0.624 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.623 -0.621 -0.619 -0.617 -0.610 -0.609 -0.608 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.603 -0.581 -0.581 -0.578 -0.563 -0.555 -0.551 (1.000) (1.000) (1.000) (1.000) (1.000) (1.002) (1.014) -0.536 -0.516 -0.504 -0.451 -0.387 -0.317 -0.250 (0.636) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) -0.179 -0.092 0.000 0.012 0.095 0.186 0.229 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.284 0.300 0.353 (0.000) (0.000) (0.000) ( k-point: 9 -0.933 -0.925 -0.913 -0.911 -0.903 -0.900 -0.891 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.891 -0.875 -0.873 -0.869 -0.866 -0.862 -0.857 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.854 -0.851 -0.808 -0.803 -0.787 -0.784 -0.755 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.752 -0.724 -0.717 -0.695 -0.694 -0.674 -0.671 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.665 -0.654 -0.648 -0.638 -0.621 -0.619 -0.614 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.607 -0.599 -0.598 -0.593 -0.593 -0.582 -0.564 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.558 -0.553 -0.550 -0.545 -0.530 -0.527 -0.511 (1.000) (1.006) (1.022) (1.080) (0.174) (0.052) (0.000) -0.508 -0.422 -0.362 -0.318 -0.254 -0.208 -0.179 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) -0.145 -0.114 -0.108 -0.067 -0.001 0.044 0.083 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.121 (0.000) ( k-point: 10 -0.957 -0.955 -0.937 -0.936 -0.926 -0.924 -0.904 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.904 -0.901 -0.897 -0.890 -0.887 -0.878 -0.876 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.861 -0.860 -0.815 -0.814 -0.804 -0.799 -0.746 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.740 -0.704 -0.699 -0.655 -0.648 -0.647 -0.644 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.617 -0.612 -0.600 -0.600 -0.585 -0.584 -0.584 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.583 -0.570 -0.565 -0.552 -0.545 -0.540 -0.540 (1.000) (1.000) (1.000) (1.009) (1.072) (1.020) (0.999) -0.539 -0.534 -0.533 -0.528 -0.498 -0.487 -0.463 (0.959) (0.474) (0.388) (0.072) (0.000) (0.000) (0.000) -0.462 -0.360 -0.271 -0.210 -0.128 -0.038 0.034 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.094 0.175 0.247 0.251 0.279 (0.000) (0.000) (0.000) (0.000) (0.000) ( MAX AND MIN OF CHARGE DENSITY 945.0335 0.0001 MAX AND MIN COMPLEX COMPONENT 0.33E-12 -0.38E-12 NUMBER OF UNCONVERGED POTENTIAL COMPONENTS: 980 LARGEST POTENTIAL DIFFERENCE: 0.242737 WITH KINETIC ENERGY: 0.102754 ITERATION NUMBER 30 : --------------------- BAND ENERGY = -11.1940244315 7.96002337 HXC CORRECTION = 6475.1536986356 ************ ------------------------------------------------------- KINETIC ENERGY = 483.8217885011 -2.52911056 IONIC ENERGY = -6398.6668701082 960.08735208 NONLOCAL ENERGY = -571.5026414601 1.47859737 HARTREE ENERGY = 3272.7740306754 ************ EXCHANGE CORRELATION = -96.6365277475 1.49806589 ------------------------------------------------------- ALPHA TERM = 102.2243847506 0.00000000 EWALD TERM = 2636.7574841220 0.00000000 SMEARING CORRECTION = -0.0016345159 -0.00144301 MAGNETIC CORRECTION = 0.0000000000 0.00000000 ------------------------------------------------------- NON-VARIATIONAL ETOT = -571.2291685245 ************ TOTAL ENERGY = -571.2299857825 ************ time for potential mixing 1039.10188925266266 1297 SCFLOOP # H*Psi AFTER ITERATION 30 1042.71662259101868 SCFLOOP TIME BEFORE ITERATION 31 MAX AND MIN OF POTENTIAL 3.8785 -1.1373 MAX AND MIN COMPLEX COMPONENT 0.13E-14 -0.14E-14 after 3 iter., residual error = 0.852848E-03 after 3 iter., residual error = 0.118837E-02 after 3 iter., residual error = 0.172034E-02 after 3 iter., residual error = 0.257514E-02 after 3 iter., residual error = 0.138981E-02 after 3 iter., residual error = 0.154366E-02 after 3 iter., residual error = 0.222970E-02 after 3 iter., residual error = 0.233168E-02 after 3 iter., residual error = 0.213971E-02 after 4 iter., residual error = 0.230550E-02 The Fermi level (includes vxc(0)) is -0.52796199 Ry vxc0(1)= -0.62822228 Ry k-point: 1 -1.129 -1.040 -1.013 -1.000 -0.968 -0.964 -0.941 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.910 -0.909 -0.908 -0.904 -0.899 -0.870 -0.863 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.846 -0.824 -0.815 -0.810 -0.798 -0.791 -0.749 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.747 -0.745 -0.741 -0.741 -0.731 -0.722 -0.709 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.705 -0.701 -0.693 -0.687 -0.676 -0.665 -0.664 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.662 -0.656 -0.654 -0.628 -0.626 -0.623 -0.617 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.614 -0.606 -0.606 -0.597 -0.596 -0.592 -0.591 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.587 -0.577 -0.562 -0.519 -0.514 -0.508 -0.490 (1.000) (1.000) (1.000) (0.011) (0.001) (0.000) (0.000) -0.489 -0.447 -0.392 -0.299 -0.267 -0.001 0.015 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.136 0.245 0.305 0.406 0.413 0.449 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) ( k-point: 2 -1.080 -0.999 -0.970 -0.966 -0.938 -0.931 -0.920 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.891 -0.890 -0.873 -0.865 -0.865 -0.856 -0.854 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.831 -0.802 -0.797 -0.790 -0.789 -0.781 -0.772 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.762 -0.761 -0.754 -0.752 -0.739 -0.736 -0.728 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.711 -0.707 -0.704 -0.696 -0.691 -0.690 -0.681 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.674 -0.661 -0.659 -0.648 -0.643 -0.641 -0.632 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.624 -0.621 -0.617 -0.616 -0.602 -0.600 -0.596 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.589 -0.569 -0.542 -0.513 -0.511 -0.504 -0.495 (1.000) (1.000) (1.050) (0.000) (0.000) (0.000) (0.000) -0.447 -0.360 -0.289 -0.189 -0.137 0.047 0.064 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.168 0.182 0.279 0.287 0.297 0.346 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) ( k-point: 3 -1.010 -0.974 -0.929 -0.924 -0.915 -0.914 -0.886 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.881 -0.876 -0.855 -0.851 -0.830 -0.824 -0.816 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.813 -0.797 -0.789 -0.785 -0.769 -0.763 -0.760 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.759 -0.754 -0.750 -0.739 -0.737 -0.730 -0.729 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.727 -0.718 -0.717 -0.705 -0.699 -0.699 -0.681 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.677 -0.665 -0.663 -0.659 -0.645 -0.637 -0.635 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.624 -0.624 -0.606 -0.601 -0.590 -0.578 -0.572 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.555 -0.535 -0.528 -0.519 -0.512 -0.501 -0.451 (1.000) (1.029) (0.430) (0.011) (0.000) (0.000) (0.000) -0.368 -0.270 -0.173 -0.095 -0.035 -0.001 0.045 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.051 0.128 0.143 0.171 0.205 (0.000) (0.000) (0.000) (0.000) (0.000) ( k-point: 4 -0.984 -0.979 -0.916 -0.914 -0.904 -0.904 -0.895 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.890 -0.855 -0.837 -0.830 -0.827 -0.812 -0.806 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.803 -0.799 -0.793 -0.781 -0.775 -0.771 -0.768 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.766 -0.760 -0.758 -0.735 -0.735 -0.729 -0.726 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.716 -0.715 -0.696 -0.690 -0.686 -0.678 -0.664 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.663 -0.657 -0.646 -0.644 -0.624 -0.613 -0.606 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.591 -0.587 -0.573 -0.560 -0.556 -0.540 -0.536 (1.000) (1.000) (1.000) (1.000) (1.000) (1.076) (1.044) -0.531 -0.504 -0.482 -0.452 -0.433 -0.430 -0.401 (0.670) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) -0.345 -0.327 -0.259 -0.253 -0.105 -0.105 0.013 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.017 0.114 0.117 (0.000) (0.000) (0.000) ( k-point: 5 -1.033 -0.954 -0.929 -0.926 -0.909 -0.903 -0.876 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.865 -0.861 -0.858 -0.854 -0.852 -0.852 -0.835 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.828 -0.814 -0.806 -0.806 -0.794 -0.792 -0.792 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.762 -0.760 -0.750 -0.745 -0.744 -0.744 -0.739 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.734 -0.734 -0.725 -0.708 -0.690 -0.684 -0.683 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.682 -0.679 -0.657 -0.651 -0.647 -0.647 -0.646 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.645 -0.633 -0.614 -0.605 -0.598 -0.589 -0.589 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.573 -0.571 -0.537 -0.519 -0.511 -0.486 -0.438 (1.000) (1.000) (1.068) (0.010) (0.000) (0.000) (0.000) -0.373 -0.288 -0.214 -0.114 -0.054 0.094 0.112 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.218 0.234 0.249 0.326 0.357 0.392 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) ( k-point: 6 -0.975 -0.934 -0.904 -0.904 -0.885 -0.878 -0.870 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.865 -0.863 -0.853 -0.845 -0.837 -0.835 -0.825 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.824 -0.818 -0.804 -0.803 -0.794 -0.791 -0.768 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.766 -0.761 -0.761 -0.748 -0.746 -0.735 -0.733 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.726 -0.721 -0.714 -0.702 -0.693 -0.687 -0.670 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.669 -0.665 -0.659 -0.653 -0.648 -0.632 -0.619 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.618 -0.613 -0.609 -0.600 -0.582 -0.568 -0.545 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.015) -0.541 -0.532 -0.527 -0.519 -0.482 -0.423 -0.360 (1.065) (0.790) (0.331) (0.013) (0.000) (0.000) (0.000) -0.286 -0.196 -0.107 -0.028 0.004 0.056 0.086 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.092 0.160 0.203 0.243 (0.000) (0.000) (0.000) (0.000) ( k-point: 7 -0.953 -0.949 -0.916 -0.907 -0.892 -0.891 -0.878 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.870 -0.865 -0.863 -0.841 -0.838 -0.831 -0.823 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.823 -0.816 -0.810 -0.810 -0.796 -0.788 -0.765 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.765 -0.753 -0.752 -0.732 -0.730 -0.727 -0.721 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.706 -0.705 -0.697 -0.696 -0.690 -0.687 -0.666 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.664 -0.643 -0.641 -0.633 -0.619 -0.614 -0.605 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.574 -0.569 -0.560 -0.558 -0.545 -0.539 -0.531 (1.000) (1.000) (1.000) (1.000) (1.017) (1.083) (0.673) -0.528 -0.459 -0.412 -0.405 -0.378 -0.319 -0.285 (0.398) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) -0.251 -0.230 -0.202 -0.201 -0.065 -0.054 0.025 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.028 (0.000) ( k-point: 8 -0.957 -0.931 -0.921 -0.916 -0.889 -0.880 -0.878 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.864 -0.859 -0.858 -0.856 -0.849 -0.849 -0.847 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.842 -0.835 -0.816 -0.814 -0.784 -0.774 -0.772 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.769 -0.759 -0.756 -0.732 -0.731 -0.730 -0.700 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.698 -0.679 -0.672 -0.672 -0.667 -0.666 -0.661 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.645 -0.640 -0.629 -0.628 -0.618 -0.617 -0.615 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.614 -0.596 -0.572 -0.561 -0.560 -0.534 -0.534 (1.000) (1.000) (1.000) (1.000) (1.000) (0.958) (0.927) -0.524 -0.514 -0.512 -0.457 -0.394 -0.323 -0.255 (0.134) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) -0.184 -0.098 -0.014 -0.009 0.085 0.174 0.207 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.268 0.287 0.346 (0.000) (0.000) (0.000) ( k-point: 9 -0.962 -0.955 -0.942 -0.941 -0.902 -0.900 -0.889 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.887 -0.878 -0.872 -0.869 -0.864 -0.863 -0.862 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.861 -0.857 -0.810 -0.806 -0.789 -0.787 -0.764 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.763 -0.729 -0.724 -0.706 -0.701 -0.698 -0.696 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.671 -0.664 -0.661 -0.657 -0.649 -0.648 -0.628 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.626 -0.613 -0.612 -0.601 -0.598 -0.573 -0.571 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.562 -0.559 -0.554 -0.549 -0.530 -0.528 -0.499 (1.000) (1.000) (1.000) (1.003) (0.585) (0.365) (0.000) -0.491 -0.426 -0.363 -0.325 -0.261 -0.222 -0.185 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) -0.143 -0.120 -0.114 -0.076 -0.012 0.033 0.065 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.103 (0.000) ( k-point: 10 -0.987 -0.985 -0.958 -0.958 -0.932 -0.931 -0.901 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.900 -0.896 -0.892 -0.888 -0.885 -0.885 -0.885 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.871 -0.869 -0.816 -0.815 -0.807 -0.804 -0.755 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.750 -0.718 -0.712 -0.675 -0.666 -0.661 -0.661 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.630 -0.629 -0.621 -0.618 -0.615 -0.590 -0.590 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.580 -0.579 -0.569 -0.568 -0.562 -0.550 -0.548 (1.000) (1.000) (1.000) (1.000) (1.000) (1.002) (1.004) -0.545 -0.535 -0.532 -0.531 -0.523 -0.520 -0.437 (1.021) (1.021) (0.761) (0.676) (0.082) (0.024) (0.000) -0.435 -0.367 -0.274 -0.217 -0.135 -0.047 0.026 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.087 0.155 0.212 0.228 0.259 (0.000) (0.000) (0.000) (0.000) (0.000) ( MAX AND MIN OF CHARGE DENSITY 934.6377 0.0000 MAX AND MIN COMPLEX COMPONENT 0.35E-12 -0.38E-12 NUMBER OF UNCONVERGED POTENTIAL COMPONENTS: 1258 LARGEST POTENTIAL DIFFERENCE: 0.666043 WITH KINETIC ENERGY: 0.102754 ITERATION NUMBER 31 : --------------------- BAND ENERGY = -11.4617824749 -0.26775804 HXC CORRECTION = 6433.4270597538 -41.72663888 ------------------------------------------------------- KINETIC ENERGY = 484.1591599174 0.33737142 IONIC ENERGY = -6357.1129340576 41.55393605 NONLOCAL ENERGY = -571.9350680885 -0.43242663 HARTREE ENERGY = 3236.2583256184 -36.51570506 EXCHANGE CORRELATION = -96.7891891963 -0.15266145 ------------------------------------------------------- ALPHA TERM = 102.2243847506 0.00000000 EWALD TERM = 2636.7574841220 0.00000000 SMEARING CORRECTION = -0.0011411787 0.00049334 MAGNETIC CORRECTION = 0.0000000000 0.00000000 ------------------------------------------------------- NON-VARIATIONAL ETOT = -566.4384075233 4.79076100 TOTAL ENERGY = -566.4389781127 4.79100767 time for potential mixing 1071.31038749217987 1338 SCFLOOP # H*Psi AFTER ITERATION 31 1074.92511641979218 SCFLOOP TIME BEFORE ITERATION 32 MAX AND MIN OF POTENTIAL 3.8981 -1.0788 MAX AND MIN COMPLEX COMPONENT 0.13E-14 -0.14E-14 after 3 iter., residual error = 0.621999E-03 after 3 iter., residual error = 0.764613E-03 after 3 iter., residual error = 0.109826E-02 after 3 iter., residual error = 0.127859E-02 after 3 iter., residual error = 0.908618E-03 after 3 iter., residual error = 0.103790E-02 after 3 iter., residual error = 0.138236E-02 after 3 iter., residual error = 0.155665E-02 after 3 iter., residual error = 0.144747E-02 after 4 iter., residual error = 0.119674E-02 The Fermi level (includes vxc(0)) is -0.51067586 Ry vxc0(1)= -0.62803451 Ry k-point: 1 -1.084 -1.035 -1.021 -0.976 -0.939 -0.927 -0.924 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.921 -0.920 -0.915 -0.914 -0.871 -0.865 -0.863 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.845 -0.842 -0.808 -0.780 -0.756 -0.754 -0.752 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.751 -0.750 -0.742 -0.715 -0.706 -0.705 -0.699 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.699 -0.686 -0.685 -0.678 -0.677 -0.662 -0.652 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.645 -0.644 -0.637 -0.637 -0.626 -0.622 -0.621 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.620 -0.610 -0.602 -0.601 -0.581 -0.568 -0.566 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.563 -0.555 -0.545 -0.501 -0.499 -0.487 -0.479 (1.000) (1.000) (1.000) (0.010) (0.002) (0.000) (0.000) -0.479 -0.440 -0.383 -0.304 -0.260 -0.014 0.002 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.124 0.237 0.328 0.418 0.455 0.470 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) ( k-point: 2 -1.034 -0.988 -0.977 -0.943 -0.912 -0.910 -0.908 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.895 -0.884 -0.878 -0.876 -0.855 -0.854 -0.827 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.805 -0.805 -0.791 -0.776 -0.776 -0.764 -0.764 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.750 -0.748 -0.744 -0.739 -0.729 -0.723 -0.714 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.712 -0.706 -0.705 -0.694 -0.677 -0.674 -0.670 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.661 -0.660 -0.653 -0.642 -0.642 -0.636 -0.634 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.619 -0.617 -0.610 -0.604 -0.602 -0.590 -0.577 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.569 -0.542 -0.529 -0.500 -0.493 -0.487 -0.483 (1.000) (1.000) (1.011) (0.005) (0.000) (0.000) (0.000) -0.434 -0.355 -0.282 -0.191 -0.125 0.035 0.051 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.167 0.206 0.276 0.293 0.305 0.367 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) ( k-point: 3 -0.961 -0.932 -0.930 -0.927 -0.905 -0.902 -0.891 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.882 -0.856 -0.852 -0.828 -0.824 -0.823 -0.792 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.791 -0.777 -0.776 -0.769 -0.764 -0.754 -0.749 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.743 -0.741 -0.740 -0.739 -0.733 -0.728 -0.725 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.711 -0.707 -0.701 -0.696 -0.695 -0.691 -0.682 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.676 -0.670 -0.667 -0.659 -0.647 -0.630 -0.628 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.618 -0.608 -0.608 -0.593 -0.578 -0.563 -0.548 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.536 -0.519 -0.517 -0.504 -0.494 -0.487 -0.441 (1.000) (1.061) (0.992) (0.048) (0.000) (0.000) (0.000) -0.359 -0.263 -0.168 -0.080 -0.024 -0.007 0.054 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.061 0.131 0.137 0.173 0.219 (0.000) (0.000) (0.000) (0.000) (0.000) ( k-point: 4 -0.936 -0.934 -0.917 -0.915 -0.914 -0.912 -0.871 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.867 -0.838 -0.830 -0.811 -0.809 -0.807 -0.794 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.791 -0.782 -0.780 -0.778 -0.770 -0.766 -0.763 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.751 -0.749 -0.749 -0.730 -0.727 -0.726 -0.725 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.698 -0.694 -0.693 -0.678 -0.677 -0.674 -0.667 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.661 -0.646 -0.644 -0.633 -0.630 -0.614 -0.599 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.572 -0.569 -0.555 -0.552 -0.543 -0.540 -0.513 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (0.679) -0.512 -0.478 -0.475 -0.448 -0.421 -0.416 -0.395 (0.509) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) -0.343 -0.305 -0.251 -0.249 -0.126 -0.126 0.050 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.052 0.126 0.128 (0.000) (0.000) (0.000) ( k-point: 5 -0.987 -0.943 -0.933 -0.901 -0.880 -0.870 -0.870 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.869 -0.865 -0.859 -0.854 -0.822 -0.822 -0.817 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.816 -0.811 -0.810 -0.788 -0.777 -0.777 -0.767 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.766 -0.764 -0.757 -0.756 -0.751 -0.751 -0.727 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.720 -0.711 -0.706 -0.696 -0.691 -0.682 -0.677 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.673 -0.667 -0.660 -0.659 -0.649 -0.647 -0.633 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.621 -0.620 -0.599 -0.593 -0.592 -0.573 -0.568 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.568 -0.566 -0.518 -0.502 -0.489 -0.473 -0.426 (1.000) (1.000) (1.017) (0.018) (0.000) (0.000) (0.000) -0.361 -0.282 -0.207 -0.115 -0.043 0.083 0.101 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.211 0.276 0.280 0.332 0.379 0.405 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) ( k-point: 6 -0.927 -0.897 -0.893 -0.886 -0.874 -0.872 -0.859 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.858 -0.847 -0.844 -0.841 -0.832 -0.826 -0.814 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.803 -0.799 -0.796 -0.791 -0.775 -0.770 -0.764 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.763 -0.759 -0.755 -0.748 -0.741 -0.736 -0.732 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.723 -0.722 -0.698 -0.694 -0.693 -0.688 -0.680 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.679 -0.660 -0.658 -0.639 -0.625 -0.625 -0.616 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.608 -0.607 -0.588 -0.587 -0.561 -0.551 -0.537 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.532 -0.521 -0.509 -0.499 -0.468 -0.412 -0.351 (1.002) (1.083) (0.227) (0.002) (0.000) (0.000) (0.000) -0.277 -0.190 -0.102 -0.012 0.023 0.052 0.089 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.098 0.177 0.201 0.257 (0.000) (0.000) (0.000) (0.000) ( k-point: 7 -0.904 -0.902 -0.894 -0.894 -0.885 -0.885 -0.873 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.864 -0.853 -0.853 -0.837 -0.835 -0.829 -0.824 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.816 -0.808 -0.790 -0.785 -0.772 -0.771 -0.762 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.761 -0.759 -0.748 -0.728 -0.727 -0.713 -0.709 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.700 -0.700 -0.696 -0.691 -0.685 -0.673 -0.663 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.661 -0.656 -0.649 -0.622 -0.618 -0.603 -0.589 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.566 -0.550 -0.543 -0.529 -0.526 -0.525 -0.513 (1.000) (1.000) (1.000) (1.012) (1.033) (1.048) (0.598) -0.512 -0.424 -0.413 -0.412 -0.362 -0.309 -0.267 (0.532) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) -0.228 -0.228 -0.207 -0.196 -0.080 -0.070 0.058 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.060 (0.000) ( k-point: 8 -0.911 -0.888 -0.885 -0.883 -0.875 -0.874 -0.872 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.866 -0.866 -0.865 -0.861 -0.860 -0.840 -0.820 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.814 -0.813 -0.788 -0.788 -0.779 -0.777 -0.772 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.768 -0.762 -0.758 -0.727 -0.715 -0.715 -0.709 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.709 -0.686 -0.686 -0.682 -0.656 -0.653 -0.648 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.634 -0.634 -0.630 -0.624 -0.618 -0.597 -0.591 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.587 -0.562 -0.559 -0.548 -0.543 -0.529 -0.529 (1.000) (1.000) (1.000) (1.000) (1.000) (1.010) (1.010) -0.506 -0.505 -0.490 -0.448 -0.382 -0.314 -0.248 (0.086) (0.069) (0.000) (0.000) (0.000) (0.000) (0.000) -0.175 -0.091 -0.004 0.026 0.087 0.180 0.237 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.280 0.324 0.364 (0.000) (0.000) (0.000) ( k-point: 9 -0.916 -0.909 -0.903 -0.902 -0.894 -0.894 -0.889 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.889 -0.889 -0.887 -0.875 -0.874 -0.844 -0.839 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.835 -0.834 -0.803 -0.803 -0.787 -0.787 -0.748 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.744 -0.737 -0.726 -0.699 -0.693 -0.692 -0.683 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.672 -0.667 -0.657 -0.651 -0.647 -0.644 -0.635 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.627 -0.615 -0.612 -0.576 -0.574 -0.555 -0.555 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.549 -0.541 -0.531 -0.519 -0.513 -0.512 -0.485 (1.000) (1.000) (1.005) (1.070) (0.594) (0.527) (0.000) -0.478 -0.403 -0.364 -0.323 -0.249 -0.189 -0.177 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) -0.146 -0.119 -0.113 -0.065 -0.009 0.032 0.091 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.119 (0.000) ( k-point: 10 -0.941 -0.939 -0.930 -0.930 -0.915 -0.915 -0.912 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.911 -0.898 -0.897 -0.896 -0.894 -0.869 -0.867 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.845 -0.842 -0.817 -0.815 -0.791 -0.789 -0.758 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.753 -0.722 -0.714 -0.668 -0.656 -0.653 -0.652 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.632 -0.627 -0.607 -0.607 -0.606 -0.599 -0.583 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.579 -0.572 -0.571 -0.541 -0.541 -0.541 -0.530 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.008) -0.527 -0.515 -0.514 -0.506 -0.495 -0.494 -0.429 (1.023) (0.814) (0.760) (0.092) (0.000) (0.000) (0.000) -0.427 -0.345 -0.275 -0.214 -0.125 -0.040 0.029 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.094 0.172 0.247 0.255 0.291 (0.000) (0.000) (0.000) (0.000) (0.000) ( MAX AND MIN OF CHARGE DENSITY 958.0242 0.0000 MAX AND MIN COMPLEX COMPONENT 0.33E-12 -0.38E-12 NUMBER OF UNCONVERGED POTENTIAL COMPONENTS: 1482 LARGEST POTENTIAL DIFFERENCE: 1.48040 WITH KINETIC ENERGY: 0.011417 ITERATION NUMBER 32 : --------------------- BAND ENERGY = -10.4777746293 0.98400785 HXC CORRECTION = 6342.3019151377 -91.12514462 ------------------------------------------------------- KINETIC ENERGY = 481.8545815810 -2.30457834 IONIC ENERGY = -6265.6972460989 91.41568796 NONLOCAL ENERGY = -568.9370252491 2.99804284 HARTREE ENERGY = 3144.8562244415 -91.40210118 EXCHANGE CORRELATION = -96.5660355420 0.22315365 ------------------------------------------------------- ALPHA TERM = 102.2243847506 0.00000000 EWALD TERM = 2636.7574841220 0.00000000 SMEARING CORRECTION = -0.0009537855 0.00018739 MAGNETIC CORRECTION = 0.0000000000 0.00000000 ------------------------------------------------------- NON-VARIATIONAL ETOT = -565.5081088877 0.93029864 TOTAL ENERGY = -565.5085857805 0.93039233 time for potential mixing 1103.53906524181366 1379 SCFLOOP # H*Psi AFTER ITERATION 32 1107.15379559993744 SCFLOOP TIME BEFORE ITERATION 33 MAX AND MIN OF POTENTIAL 3.9154 -1.0880 MAX AND MIN COMPLEX COMPONENT 0.12E-14 -0.14E-14 after 3 iter., residual error = 0.233376E-03 after 3 iter., residual error = 0.307407E-03 after 3 iter., residual error = 0.477533E-03 after 3 iter., residual error = 0.538284E-03 after 3 iter., residual error = 0.389166E-03 after 3 iter., residual error = 0.473958E-03 after 3 iter., residual error = 0.655117E-03 after 3 iter., residual error = 0.774810E-03 after 3 iter., residual error = 0.727417E-03 after 4 iter., residual error = 0.870314E-03 The Fermi level (includes vxc(0)) is -0.49680969 Ry vxc0(1)= -0.62942685 Ry k-point: 1 -1.058 -1.039 -1.024 -0.961 -0.946 -0.945 -0.945 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.944 -0.913 -0.900 -0.890 -0.865 -0.864 -0.863 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.860 -0.835 -0.789 -0.769 -0.768 -0.765 -0.765 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.760 -0.732 -0.725 -0.722 -0.720 -0.709 -0.708 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.691 -0.690 -0.683 -0.675 -0.668 -0.661 -0.661 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.660 -0.644 -0.638 -0.636 -0.635 -0.628 -0.605 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.601 -0.599 -0.591 -0.586 -0.563 -0.555 -0.550 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.549 -0.536 -0.527 -0.488 -0.485 -0.472 -0.468 (1.000) (1.000) (1.000) (0.015) (0.003) (0.000) (0.000) -0.467 -0.435 -0.380 -0.306 -0.250 -0.028 -0.012 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.110 0.227 0.337 0.414 0.481 0.491 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) ( k-point: 2 -1.007 -0.992 -0.981 -0.935 -0.934 -0.926 -0.898 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.897 -0.886 -0.882 -0.857 -0.851 -0.847 -0.823 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.821 -0.804 -0.789 -0.788 -0.769 -0.764 -0.764 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.754 -0.752 -0.743 -0.743 -0.734 -0.732 -0.718 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.714 -0.692 -0.690 -0.681 -0.680 -0.676 -0.665 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.660 -0.659 -0.655 -0.647 -0.638 -0.631 -0.628 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.621 -0.614 -0.594 -0.585 -0.584 -0.573 -0.565 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.553 -0.525 -0.518 -0.489 -0.479 -0.473 -0.472 (1.000) (1.000) (1.002) (0.024) (0.000) (0.000) (0.000) -0.427 -0.352 -0.280 -0.191 -0.114 0.021 0.038 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.154 0.224 0.269 0.293 0.313 0.379 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) ( k-point: 3 -0.941 -0.941 -0.929 -0.926 -0.925 -0.905 -0.882 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.871 -0.853 -0.851 -0.831 -0.831 -0.806 -0.797 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.795 -0.789 -0.789 -0.773 -0.772 -0.759 -0.759 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.758 -0.750 -0.730 -0.726 -0.716 -0.711 -0.711 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.706 -0.705 -0.701 -0.697 -0.691 -0.689 -0.682 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.676 -0.663 -0.654 -0.650 -0.641 -0.635 -0.634 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.609 -0.604 -0.603 -0.585 -0.561 -0.549 -0.530 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.520 -0.508 -0.507 -0.492 -0.479 -0.475 -0.434 (1.001) (1.082) (1.082) (0.095) (0.000) (0.000) (0.000) -0.354 -0.260 -0.166 -0.078 -0.018 -0.015 0.057 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.066 0.124 0.136 0.174 0.225 (0.000) (0.000) (0.000) (0.000) (0.000) ( k-point: 4 -0.931 -0.931 -0.930 -0.929 -0.907 -0.905 -0.860 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.852 -0.851 -0.834 -0.820 -0.818 -0.806 -0.804 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.802 -0.795 -0.783 -0.775 -0.770 -0.760 -0.754 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.753 -0.738 -0.730 -0.728 -0.726 -0.713 -0.709 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.693 -0.686 -0.683 -0.679 -0.676 -0.673 -0.665 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.658 -0.652 -0.647 -0.626 -0.622 -0.603 -0.585 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.569 -0.568 -0.547 -0.543 -0.534 -0.530 -0.497 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (0.432) -0.496 -0.470 -0.468 -0.440 -0.409 -0.403 -0.392 (0.297) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) -0.342 -0.297 -0.243 -0.239 -0.143 -0.142 0.071 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.072 0.129 0.134 (0.000) (0.000) (0.000) ( k-point: 5 -0.961 -0.948 -0.937 -0.894 -0.894 -0.888 -0.885 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.882 -0.854 -0.845 -0.833 -0.822 -0.822 -0.819 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.805 -0.801 -0.801 -0.796 -0.790 -0.783 -0.781 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.776 -0.769 -0.752 -0.748 -0.748 -0.747 -0.746 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.729 -0.697 -0.697 -0.693 -0.687 -0.676 -0.675 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.674 -0.670 -0.665 -0.659 -0.632 -0.628 -0.618 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.610 -0.607 -0.591 -0.588 -0.587 -0.558 -0.556 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.555 -0.554 -0.505 -0.489 -0.473 -0.464 -0.418 (1.000) (1.000) (1.061) (0.023) (0.000) (0.000) (0.000) -0.354 -0.279 -0.204 -0.115 -0.033 0.070 0.089 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.198 0.294 0.302 0.333 0.391 0.415 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) ( k-point: 6 -0.908 -0.907 -0.895 -0.890 -0.888 -0.865 -0.862 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.862 -0.852 -0.845 -0.831 -0.831 -0.816 -0.811 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.807 -0.795 -0.794 -0.785 -0.784 -0.778 -0.776 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.769 -0.757 -0.749 -0.744 -0.737 -0.721 -0.718 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.717 -0.714 -0.711 -0.708 -0.702 -0.700 -0.672 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.668 -0.649 -0.644 -0.637 -0.636 -0.618 -0.601 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.597 -0.596 -0.575 -0.573 -0.551 -0.534 -0.527 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.524 -0.512 -0.494 -0.483 -0.460 -0.405 -0.344 (1.000) (1.033) (0.176) (0.001) (0.000) (0.000) (0.000) -0.271 -0.186 -0.099 -0.012 0.034 0.045 0.090 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.105 0.187 0.194 0.263 (0.000) (0.000) (0.000) (0.000) ( k-point: 7 -0.905 -0.905 -0.903 -0.903 -0.876 -0.876 -0.861 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.861 -0.859 -0.859 -0.850 -0.839 -0.818 -0.817 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.815 -0.807 -0.799 -0.795 -0.767 -0.765 -0.762 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.762 -0.745 -0.737 -0.732 -0.732 -0.710 -0.704 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.699 -0.695 -0.689 -0.683 -0.678 -0.678 -0.669 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.660 -0.648 -0.639 -0.613 -0.611 -0.593 -0.585 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.567 -0.549 -0.527 -0.523 -0.510 -0.506 -0.498 (1.000) (1.000) (1.000) (1.000) (1.063) (1.071) (0.510) -0.496 -0.417 -0.417 -0.402 -0.350 -0.304 -0.264 (0.333) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) -0.232 -0.210 -0.204 -0.186 -0.092 -0.085 0.078 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.079 (0.000) ( k-point: 8 -0.904 -0.903 -0.891 -0.890 -0.881 -0.881 -0.879 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.875 -0.873 -0.857 -0.848 -0.842 -0.819 -0.802 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.800 -0.798 -0.786 -0.786 -0.782 -0.772 -0.772 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.764 -0.760 -0.750 -0.750 -0.741 -0.722 -0.711 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.711 -0.696 -0.694 -0.675 -0.656 -0.652 -0.651 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.651 -0.632 -0.620 -0.613 -0.595 -0.583 -0.571 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.563 -0.553 -0.538 -0.536 -0.530 -0.524 -0.523 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.503 -0.490 -0.474 -0.443 -0.376 -0.308 -0.242 (0.945) (0.039) (0.000) (0.000) (0.000) (0.000) (0.000) -0.170 -0.086 0.000 0.050 0.087 0.183 0.239 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.297 0.348 0.372 (0.000) (0.000) (0.000) ( k-point: 9 -0.919 -0.918 -0.912 -0.911 -0.900 -0.900 -0.892 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.892 -0.885 -0.880 -0.869 -0.867 -0.823 -0.818 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.817 -0.815 -0.803 -0.799 -0.784 -0.782 -0.755 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.751 -0.732 -0.726 -0.724 -0.716 -0.696 -0.682 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.674 -0.672 -0.665 -0.660 -0.646 -0.640 -0.620 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.615 -0.610 -0.608 -0.562 -0.558 -0.549 -0.545 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.541 -0.523 -0.511 -0.507 -0.499 -0.498 -0.471 (1.000) (1.000) (1.048) (1.083) (0.603) (0.502) (0.000) -0.465 -0.392 -0.367 -0.320 -0.242 -0.177 -0.174 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) -0.151 -0.119 -0.108 -0.055 -0.010 0.029 0.107 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.130 (0.000) ( k-point: 10 -0.945 -0.945 -0.941 -0.941 -0.912 -0.911 -0.910 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.910 -0.909 -0.907 -0.885 -0.884 -0.848 -0.846 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.828 -0.824 -0.813 -0.809 -0.788 -0.786 -0.764 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.758 -0.721 -0.712 -0.682 -0.679 -0.659 -0.654 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.640 -0.632 -0.628 -0.624 -0.591 -0.591 -0.587 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.583 -0.568 -0.568 -0.522 -0.522 -0.519 -0.517 (1.000) (1.000) (1.000) (1.000) (1.000) (1.001) (1.004) -0.511 -0.502 -0.502 -0.495 -0.472 -0.469 -0.419 (1.048) (0.900) (0.866) (0.221) (0.000) (0.000) (0.000) -0.417 -0.334 -0.278 -0.212 -0.119 -0.037 0.031 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.098 0.178 0.251 0.280 0.314 (0.000) (0.000) (0.000) (0.000) (0.000) ( MAX AND MIN OF CHARGE DENSITY 974.0010 0.0000 MAX AND MIN COMPLEX COMPONENT 0.32E-12 -0.37E-12 NUMBER OF UNCONVERGED POTENTIAL COMPONENTS: 1536 LARGEST POTENTIAL DIFFERENCE: 2.19188 WITH KINETIC ENERGY: 0.011417 ITERATION NUMBER 33 : --------------------- BAND ENERGY = -10.0406008970 0.43717373 HXC CORRECTION = 6288.3861282851 -53.91578685 ------------------------------------------------------- KINETIC ENERGY = 481.5806257906 -0.27395579 IONIC ENERGY = -6211.4032765057 54.29396959 NONLOCAL ENERGY = -568.6040784670 0.33294678 HARTREE ENERGY = 3093.1190748553 -51.73714959 EXCHANGE CORRELATION = -96.5538601603 0.01217538 ------------------------------------------------------- ALPHA TERM = 102.2243847506 0.00000000 EWALD TERM = 2636.7574841220 0.00000000 SMEARING CORRECTION = -0.0014213456 -0.00046756 MAGNETIC CORRECTION = 0.0000000000 0.00000000 ------------------------------------------------------- NON-VARIATIONAL ETOT = -562.8803562873 2.62775260 TOTAL ENERGY = -562.8810669601 2.62751882 time for potential mixing 1135.75176298618317 1420 SCFLOOP # H*Psi AFTER ITERATION 33 1139.36649107933044 SCFLOOP TIME BEFORE ITERATION 34 MAX AND MIN OF POTENTIAL 3.9054 -1.0750 MAX AND MIN COMPLEX COMPONENT 0.12E-14 -0.14E-14 after 3 iter., residual error = 0.915824E-04 after 3 iter., residual error = 0.104805E-03 after 3 iter., residual error = 0.121135E-03 after 3 iter., residual error = 0.127255E-03 after 3 iter., residual error = 0.111171E-03 after 3 iter., residual error = 0.133815E-03 after 3 iter., residual error = 0.162316E-03 after 3 iter., residual error = 0.182858E-03 after 3 iter., residual error = 0.208504E-03 after 3 iter., residual error = 0.371080E-03 The Fermi level (includes vxc(0)) is -0.50755986 Ry vxc0(1)= -0.63020342 Ry k-point: 1 -1.076 -1.038 -1.026 -0.972 -0.938 -0.933 -0.932 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.931 -0.930 -0.921 -0.911 -0.868 -0.863 -0.861 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.855 -0.851 -0.799 -0.779 -0.761 -0.760 -0.758 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.758 -0.756 -0.749 -0.717 -0.708 -0.701 -0.700 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.695 -0.689 -0.688 -0.681 -0.679 -0.668 -0.653 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.650 -0.648 -0.642 -0.641 -0.633 -0.633 -0.628 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.620 -0.606 -0.602 -0.596 -0.577 -0.573 -0.561 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.560 -0.548 -0.538 -0.497 -0.494 -0.483 -0.474 (1.000) (1.000) (1.000) (0.005) (0.001) (0.000) (0.000) -0.473 -0.437 -0.381 -0.305 -0.258 -0.023 -0.006 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.115 0.231 0.325 0.406 0.457 0.469 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) ( k-point: 2 -1.026 -0.991 -0.982 -0.941 -0.919 -0.919 -0.910 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.893 -0.889 -0.886 -0.883 -0.855 -0.855 -0.824 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.814 -0.812 -0.790 -0.782 -0.780 -0.761 -0.761 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.756 -0.755 -0.748 -0.745 -0.732 -0.728 -0.717 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.715 -0.712 -0.706 -0.689 -0.674 -0.674 -0.673 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.666 -0.663 -0.657 -0.647 -0.645 -0.637 -0.634 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.622 -0.619 -0.610 -0.599 -0.598 -0.590 -0.574 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.561 -0.540 -0.527 -0.496 -0.488 -0.481 -0.479 (1.000) (1.000) (1.005) (0.003) (0.000) (0.000) (0.000) -0.433 -0.353 -0.282 -0.191 -0.123 0.026 0.044 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.159 0.210 0.270 0.286 0.297 0.363 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) ( k-point: 3 -0.955 -0.937 -0.937 -0.929 -0.911 -0.910 -0.890 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.883 -0.859 -0.854 -0.831 -0.829 -0.826 -0.792 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.791 -0.782 -0.782 -0.775 -0.770 -0.759 -0.752 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.751 -0.750 -0.746 -0.744 -0.735 -0.725 -0.720 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.708 -0.707 -0.701 -0.700 -0.696 -0.692 -0.680 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.680 -0.675 -0.661 -0.656 -0.646 -0.633 -0.630 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.615 -0.610 -0.610 -0.596 -0.580 -0.562 -0.548 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.530 -0.515 -0.514 -0.501 -0.488 -0.482 -0.440 (1.001) (1.036) (0.996) (0.035) (0.000) (0.000) (0.000) -0.358 -0.262 -0.167 -0.081 -0.025 -0.015 0.050 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.060 0.123 0.130 0.163 0.211 (0.000) (0.000) (0.000) (0.000) (0.000) ( k-point: 4 -0.935 -0.934 -0.925 -0.923 -0.921 -0.919 -0.864 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.864 -0.842 -0.835 -0.816 -0.814 -0.810 -0.798 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.796 -0.790 -0.787 -0.785 -0.775 -0.769 -0.766 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.755 -0.752 -0.751 -0.727 -0.727 -0.723 -0.720 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.696 -0.693 -0.692 -0.682 -0.675 -0.671 -0.668 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.665 -0.648 -0.644 -0.636 -0.631 -0.612 -0.597 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.572 -0.572 -0.558 -0.552 -0.541 -0.538 -0.512 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (0.873) -0.508 -0.478 -0.474 -0.447 -0.416 -0.412 -0.395 (0.479) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) -0.343 -0.307 -0.250 -0.248 -0.129 -0.129 0.050 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.051 0.118 0.122 (0.000) (0.000) (0.000) ( k-point: 5 -0.979 -0.946 -0.938 -0.898 -0.881 -0.880 -0.880 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.875 -0.871 -0.865 -0.854 -0.825 -0.823 -0.822 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.819 -0.815 -0.814 -0.792 -0.784 -0.784 -0.770 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.763 -0.762 -0.757 -0.756 -0.755 -0.755 -0.728 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.724 -0.716 -0.702 -0.696 -0.692 -0.685 -0.681 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.679 -0.673 -0.664 -0.663 -0.655 -0.641 -0.622 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.618 -0.615 -0.597 -0.593 -0.591 -0.573 -0.572 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.564 -0.561 -0.515 -0.498 -0.486 -0.471 -0.424 (1.000) (1.000) (1.024) (0.007) (0.000) (0.000) (0.000) -0.360 -0.281 -0.207 -0.116 -0.041 0.075 0.093 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.202 0.277 0.280 0.327 0.377 0.395 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) ( k-point: 6 -0.921 -0.901 -0.899 -0.888 -0.881 -0.879 -0.861 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.861 -0.854 -0.851 -0.845 -0.837 -0.826 -0.818 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.810 -0.801 -0.799 -0.785 -0.780 -0.777 -0.768 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.764 -0.763 -0.752 -0.752 -0.744 -0.734 -0.728 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.723 -0.718 -0.700 -0.699 -0.698 -0.693 -0.683 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.680 -0.659 -0.651 -0.636 -0.633 -0.628 -0.621 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.606 -0.604 -0.589 -0.582 -0.558 -0.548 -0.535 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.531 -0.519 -0.503 -0.494 -0.466 -0.411 -0.350 (1.001) (1.078) (0.115) (0.001) (0.000) (0.000) (0.000) -0.276 -0.189 -0.101 -0.013 0.024 0.046 0.084 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.096 0.173 0.185 0.249 (0.000) (0.000) (0.000) (0.000) ( k-point: 7 -0.904 -0.904 -0.901 -0.901 -0.891 -0.891 -0.872 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.864 -0.860 -0.859 -0.843 -0.843 -0.830 -0.823 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.821 -0.814 -0.786 -0.784 -0.776 -0.774 -0.763 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.762 -0.760 -0.751 -0.731 -0.730 -0.715 -0.709 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.699 -0.698 -0.696 -0.690 -0.682 -0.670 -0.665 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.664 -0.659 -0.650 -0.621 -0.618 -0.604 -0.591 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.568 -0.551 -0.546 -0.528 -0.522 -0.522 -0.511 (1.000) (1.000) (1.000) (1.004) (1.038) (1.050) (0.746) -0.510 -0.419 -0.415 -0.415 -0.358 -0.308 -0.268 (0.664) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) -0.233 -0.226 -0.210 -0.193 -0.083 -0.078 0.057 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.059 (0.000) ( k-point: 8 -0.910 -0.896 -0.891 -0.887 -0.881 -0.879 -0.878 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.873 -0.871 -0.871 -0.868 -0.867 -0.835 -0.815 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.807 -0.807 -0.790 -0.782 -0.781 -0.778 -0.778 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.768 -0.763 -0.762 -0.727 -0.721 -0.721 -0.708 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.706 -0.690 -0.689 -0.684 -0.659 -0.659 -0.654 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.644 -0.643 -0.636 -0.627 -0.625 -0.589 -0.580 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.580 -0.560 -0.553 -0.544 -0.540 -0.529 -0.529 (1.000) (1.000) (1.000) (1.000) (1.000) (1.002) (1.003) -0.507 -0.499 -0.486 -0.448 -0.382 -0.313 -0.247 (0.338) (0.015) (0.000) (0.000) (0.000) (0.000) (0.000) -0.174 -0.090 -0.003 0.026 0.085 0.175 0.233 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.275 0.330 0.355 (0.000) (0.000) (0.000) ( k-point: 9 -0.918 -0.914 -0.910 -0.909 -0.899 -0.899 -0.896 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.895 -0.895 -0.894 -0.881 -0.881 -0.837 -0.831 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.827 -0.826 -0.804 -0.803 -0.787 -0.786 -0.749 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.743 -0.738 -0.726 -0.701 -0.699 -0.699 -0.685 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.677 -0.672 -0.664 -0.656 -0.652 -0.649 -0.635 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.631 -0.618 -0.615 -0.571 -0.571 -0.559 -0.556 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.547 -0.541 -0.528 -0.517 -0.507 -0.506 -0.482 (1.000) (1.000) (1.003) (1.076) (0.314) (0.279) (0.000) -0.474 -0.400 -0.366 -0.325 -0.247 -0.187 -0.177 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) -0.150 -0.124 -0.113 -0.066 -0.010 0.024 0.087 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.114 (0.000) ( k-point: 10 -0.945 -0.944 -0.938 -0.937 -0.923 -0.923 -0.915 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.913 -0.904 -0.903 -0.902 -0.901 -0.859 -0.857 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.839 -0.836 -0.817 -0.814 -0.788 -0.786 -0.761 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.756 -0.721 -0.713 -0.671 -0.659 -0.655 -0.654 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.636 -0.631 -0.616 -0.614 -0.613 -0.609 -0.590 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.586 -0.585 -0.577 -0.555 -0.533 -0.532 -0.532 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.529 -0.512 -0.512 -0.506 -0.480 -0.478 -0.425 (1.002) (0.868) (0.844) (0.292) (0.000) (0.000) (0.000) -0.423 -0.342 -0.278 -0.216 -0.124 -0.040 0.029 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.093 0.165 0.240 0.251 0.291 (0.000) (0.000) (0.000) (0.000) (0.000) ( MAX AND MIN OF CHARGE DENSITY 962.3096 0.0000 MAX AND MIN COMPLEX COMPONENT 0.33E-12 -0.38E-12 NUMBER OF UNCONVERGED POTENTIAL COMPONENTS: 1458 LARGEST POTENTIAL DIFFERENCE: 1.69156 WITH KINETIC ENERGY: 0.011417 ITERATION NUMBER 34 : --------------------- BAND ENERGY = -10.4361560746 -0.39555518 HXC CORRECTION = 6326.5506010460 38.16447276 ------------------------------------------------------- KINETIC ENERGY = 482.4668635632 0.88623777 IONIC ENERGY = -6249.7164591049 -38.31318260 NONLOCAL ENERGY = -569.7371615789 -1.13308311 HARTREE ENERGY = 3130.4220310699 37.30295621 EXCHANGE CORRELATION = -96.6475235149 -0.09366335 ------------------------------------------------------- ALPHA TERM = 102.2243847506 0.00000000 EWALD TERM = 2636.7574841220 0.00000000 SMEARING CORRECTION = -0.0009511378 0.00047021 MAGNETIC CORRECTION = 0.0000000000 0.00000000 ------------------------------------------------------- NON-VARIATIONAL ETOT = -564.2308562619 -1.35049997 TOTAL ENERGY = -564.2313318308 -1.35026487 time for potential mixing 1167.18495094776154 1460 SCFLOOP # H*Psi AFTER ITERATION 34 1170.79968774318695 SCFLOOP TIME BEFORE ITERATION 35 MAX AND MIN OF POTENTIAL 3.9361 -1.1511 MAX AND MIN COMPLEX COMPONENT 0.14E-14 -0.15E-14 after 3 iter., residual error = 0.292943E-03 after 3 iter., residual error = 0.360462E-03 after 3 iter., residual error = 0.420914E-03 after 3 iter., residual error = 0.436323E-03 after 3 iter., residual error = 0.362542E-03 after 3 iter., residual error = 0.422687E-03 after 3 iter., residual error = 0.556357E-03 after 3 iter., residual error = 0.477401E-03 after 3 iter., residual error = 0.582163E-03 after 4 iter., residual error = 0.766607E-03 The Fermi level (includes vxc(0)) is -0.50403704 Ry vxc0(1)= -0.62909648 Ry k-point: 1 -1.134 -1.037 -1.017 -1.012 -0.983 -0.966 -0.935 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.926 -0.924 -0.921 -0.921 -0.910 -0.859 -0.850 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.844 -0.843 -0.829 -0.808 -0.805 -0.804 -0.759 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.757 -0.757 -0.754 -0.754 -0.727 -0.722 -0.714 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.708 -0.700 -0.691 -0.679 -0.677 -0.677 -0.673 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.673 -0.653 -0.652 -0.641 -0.640 -0.636 -0.624 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.624 -0.620 -0.611 -0.596 -0.593 -0.586 -0.574 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.573 -0.570 -0.540 -0.496 -0.483 -0.479 -0.451 (1.000) (1.000) (1.000) (0.019) (0.000) (0.000) (0.000) -0.450 -0.437 -0.394 -0.300 -0.265 -0.004 0.012 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.133 0.240 0.304 0.395 0.407 0.433 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) ( k-point: 2 -1.085 -1.000 -0.974 -0.973 -0.948 -0.939 -0.918 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.910 -0.910 -0.880 -0.879 -0.871 -0.850 -0.850 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.835 -0.814 -0.802 -0.801 -0.797 -0.781 -0.780 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.774 -0.771 -0.761 -0.753 -0.751 -0.736 -0.729 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.726 -0.717 -0.715 -0.707 -0.704 -0.703 -0.663 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.662 -0.658 -0.655 -0.648 -0.644 -0.643 -0.631 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.629 -0.619 -0.616 -0.614 -0.611 -0.603 -0.585 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.573 -0.555 -0.527 -0.483 -0.479 -0.467 -0.464 (1.000) (1.000) (1.001) (0.000) (0.000) (0.000) (0.000) -0.439 -0.357 -0.294 -0.188 -0.133 0.044 0.060 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.165 0.178 0.273 0.284 0.290 0.341 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) ( k-point: 3 -1.020 -0.985 -0.927 -0.927 -0.922 -0.919 -0.902 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.901 -0.888 -0.853 -0.851 -0.840 -0.827 -0.823 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.823 -0.805 -0.799 -0.795 -0.781 -0.779 -0.767 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.766 -0.760 -0.755 -0.745 -0.744 -0.743 -0.742 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.729 -0.713 -0.704 -0.699 -0.694 -0.691 -0.688 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.687 -0.670 -0.666 -0.649 -0.648 -0.632 -0.631 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.629 -0.622 -0.616 -0.606 -0.600 -0.576 -0.566 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.530 -0.506 -0.498 -0.487 -0.477 -0.473 -0.443 (1.000) (0.629) (0.054) (0.000) (0.000) (0.000) (0.000) -0.365 -0.269 -0.175 -0.099 -0.040 -0.010 0.043 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.051 0.109 0.137 0.166 0.199 (0.000) (0.000) (0.000) (0.000) (0.000) ( k-point: 4 -0.996 -0.992 -0.917 -0.916 -0.914 -0.914 -0.901 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.900 -0.867 -0.850 -0.835 -0.830 -0.819 -0.818 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.812 -0.811 -0.799 -0.798 -0.784 -0.779 -0.773 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.771 -0.764 -0.764 -0.739 -0.734 -0.726 -0.725 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.720 -0.716 -0.694 -0.685 -0.673 -0.669 -0.662 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.655 -0.653 -0.649 -0.640 -0.640 -0.624 -0.620 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.589 -0.582 -0.567 -0.562 -0.540 -0.533 -0.519 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.037) -0.513 -0.482 -0.466 -0.449 -0.413 -0.404 -0.397 (1.064) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) -0.346 -0.332 -0.250 -0.241 -0.124 -0.124 0.009 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.016 0.114 0.116 (0.000) (0.000) (0.000) ( k-point: 5 -1.039 -0.957 -0.935 -0.929 -0.929 -0.909 -0.878 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.874 -0.871 -0.871 -0.870 -0.868 -0.868 -0.839 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.828 -0.817 -0.810 -0.810 -0.792 -0.777 -0.777 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.773 -0.766 -0.765 -0.763 -0.755 -0.755 -0.755 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.741 -0.735 -0.728 -0.716 -0.710 -0.708 -0.678 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.676 -0.671 -0.665 -0.665 -0.654 -0.650 -0.641 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.635 -0.624 -0.603 -0.589 -0.586 -0.582 -0.579 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.551 -0.549 -0.517 -0.490 -0.484 -0.466 -0.427 (1.000) (1.000) (1.064) (0.000) (0.000) (0.000) (0.000) -0.368 -0.285 -0.218 -0.114 -0.051 0.092 0.109 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.215 0.227 0.245 0.316 0.360 0.383 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) ( k-point: 6 -0.984 -0.945 -0.918 -0.911 -0.890 -0.889 -0.879 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.875 -0.874 -0.863 -0.853 -0.847 -0.847 -0.833 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.827 -0.822 -0.806 -0.801 -0.798 -0.795 -0.770 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.768 -0.761 -0.760 -0.750 -0.748 -0.745 -0.743 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.730 -0.727 -0.719 -0.697 -0.694 -0.693 -0.686 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.685 -0.672 -0.670 -0.663 -0.650 -0.632 -0.629 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.607 -0.604 -0.587 -0.586 -0.571 -0.557 -0.534 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.510 -0.506 -0.502 -0.491 -0.469 -0.414 -0.355 (0.928) (0.621) (0.265) (0.001) (0.000) (0.000) (0.000) -0.283 -0.195 -0.109 -0.031 0.001 0.052 0.082 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.087 0.147 0.186 0.237 (0.000) (0.000) (0.000) (0.000) ( k-point: 7 -0.967 -0.963 -0.924 -0.918 -0.897 -0.897 -0.885 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.884 -0.880 -0.867 -0.846 -0.845 -0.834 -0.834 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.826 -0.820 -0.813 -0.809 -0.801 -0.796 -0.772 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.771 -0.756 -0.755 -0.745 -0.743 -0.716 -0.708 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.707 -0.706 -0.702 -0.702 -0.696 -0.689 -0.670 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.666 -0.658 -0.657 -0.627 -0.617 -0.595 -0.593 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.569 -0.562 -0.550 -0.543 -0.528 -0.520 -0.518 (1.000) (1.000) (1.000) (1.000) (1.001) (1.025) (1.047) -0.517 -0.447 -0.402 -0.402 -0.371 -0.309 -0.286 (1.069) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) -0.249 -0.232 -0.200 -0.192 -0.079 -0.074 0.022 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.025 (0.000) ( k-point: 8 -0.968 -0.945 -0.936 -0.932 -0.888 -0.885 -0.879 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.874 -0.873 -0.870 -0.869 -0.862 -0.862 -0.855 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.838 -0.831 -0.822 -0.796 -0.771 -0.771 -0.771 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.767 -0.759 -0.759 -0.735 -0.718 -0.718 -0.711 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.711 -0.711 -0.708 -0.684 -0.684 -0.683 -0.676 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.658 -0.652 -0.637 -0.637 -0.628 -0.617 -0.601 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.592 -0.588 -0.564 -0.526 -0.526 -0.510 -0.505 (1.000) (1.000) (1.000) (1.001) (1.002) (0.933) (0.525) -0.504 -0.493 -0.485 -0.455 -0.390 -0.319 -0.253 (0.424) (0.003) (0.000) (0.000) (0.000) (0.000) (0.000) -0.182 -0.096 -0.021 -0.010 0.081 0.167 0.197 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.258 0.291 0.346 (0.000) (0.000) (0.000) ( k-point: 9 -0.975 -0.969 -0.956 -0.955 -0.903 -0.902 -0.893 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.893 -0.889 -0.888 -0.877 -0.876 -0.875 -0.868 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.854 -0.853 -0.798 -0.798 -0.778 -0.774 -0.762 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.760 -0.733 -0.733 -0.714 -0.714 -0.710 -0.694 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.690 -0.690 -0.670 -0.663 -0.663 -0.659 -0.645 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.641 -0.628 -0.624 -0.601 -0.598 -0.571 -0.557 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.549 -0.533 -0.524 -0.524 -0.508 -0.507 -0.479 (1.000) (1.000) (1.004) (1.006) (0.827) (0.721) (0.000) -0.461 -0.411 -0.359 -0.329 -0.261 -0.220 -0.182 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) -0.141 -0.123 -0.118 -0.080 -0.018 0.021 0.061 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.092 (0.000) ( k-point: 10 -1.001 -1.000 -0.971 -0.971 -0.933 -0.933 -0.913 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.912 -0.900 -0.900 -0.899 -0.898 -0.885 -0.883 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.871 -0.869 -0.799 -0.797 -0.792 -0.791 -0.757 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.753 -0.728 -0.722 -0.683 -0.673 -0.672 -0.671 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.650 -0.648 -0.636 -0.632 -0.632 -0.616 -0.600 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.599 -0.579 -0.578 -0.578 -0.551 -0.548 -0.547 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.535 -0.519 -0.501 -0.500 -0.498 -0.497 -0.396 (1.000) (1.043) (0.172) (0.142) (0.045) (0.031) (0.000) -0.394 -0.364 -0.274 -0.222 -0.136 -0.046 0.023 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.085 0.144 0.193 0.218 0.249 (0.000) (0.000) (0.000) (0.000) (0.000) ( MAX AND MIN OF CHARGE DENSITY 959.3714 0.0000 MAX AND MIN COMPLEX COMPONENT 0.34E-12 -0.37E-12 NUMBER OF UNCONVERGED POTENTIAL COMPONENTS: 1476 LARGEST POTENTIAL DIFFERENCE: 0.923100 WITH KINETIC ENERGY: 0.102754 ITERATION NUMBER 35 : --------------------- BAND ENERGY = -11.6616963984 -1.22554032 HXC CORRECTION = 6376.9928646110 50.44226356 ------------------------------------------------------- KINETIC ENERGY = 482.3468906740 -0.11997289 IONIC ENERGY = -6301.5976090488 -51.88114994 NONLOCAL ENERGY = -569.4038426346 0.33331894 HARTREE ENERGY = 3186.0391657777 55.61713471 EXCHANGE CORRELATION = -96.7744249102 -0.12690140 ------------------------------------------------------- ALPHA TERM = 102.2243847506 0.00000000 EWALD TERM = 2636.7574841220 0.00000000 SMEARING CORRECTION = -0.0009134137 0.00003772 MAGNETIC CORRECTION = 0.0000000000 0.00000000 ------------------------------------------------------- NON-VARIATIONAL ETOT = -560.4084079762 3.82244829 TOTAL ENERGY = -560.4088646831 3.82246715 time for potential mixing 1198.88078427314758 1501 SCFLOOP # H*Psi AFTER ITERATION 35 1202.49551796913147 SCFLOOP TIME BEFORE ITERATION 36 MAX AND MIN OF POTENTIAL 3.8353 -1.1615 MAX AND MIN COMPLEX COMPONENT 0.14E-14 -0.13E-14 after 3 iter., residual error = 0.106495E-02 after 3 iter., residual error = 0.134119E-02 after 3 iter., residual error = 0.156913E-02 after 3 iter., residual error = 0.206635E-02 after 3 iter., residual error = 0.150826E-02 after 3 iter., residual error = 0.176060E-02 after 3 iter., residual error = 0.242558E-02 after 3 iter., residual error = 0.239731E-02 after 3 iter., residual error = 0.280934E-02 after 4 iter., residual error = 0.148212E-02 The Fermi level (includes vxc(0)) is -0.54200277 Ry vxc0(1)= -0.62880077 Ry k-point: 1 -1.155 -1.073 -1.043 -1.020 -0.986 -0.978 -0.961 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.935 -0.931 -0.921 -0.915 -0.908 -0.871 -0.867 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.859 -0.836 -0.812 -0.802 -0.787 -0.786 -0.765 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.761 -0.758 -0.758 -0.751 -0.748 -0.746 -0.741 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.726 -0.716 -0.706 -0.686 -0.685 -0.679 -0.669 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.665 -0.664 -0.659 -0.653 -0.653 -0.638 -0.629 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.614 -0.614 -0.595 -0.591 -0.584 -0.570 -0.569 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.566 -0.555 -0.536 -0.536 -0.531 -0.531 -0.523 (1.000) (1.064) (0.058) (0.050) (0.005) (0.004) (0.000) -0.520 -0.462 -0.399 -0.304 -0.282 0.034 0.051 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.164 0.253 0.296 0.382 0.385 0.439 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) ( k-point: 2 -1.105 -1.028 -0.999 -0.987 -0.956 -0.945 -0.939 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.910 -0.907 -0.890 -0.881 -0.875 -0.864 -0.861 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.842 -0.818 -0.816 -0.802 -0.801 -0.785 -0.780 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.770 -0.768 -0.758 -0.753 -0.747 -0.734 -0.729 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.729 -0.724 -0.716 -0.712 -0.710 -0.704 -0.690 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.685 -0.670 -0.663 -0.659 -0.653 -0.645 -0.645 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.635 -0.623 -0.608 -0.606 -0.584 -0.580 -0.574 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.566 -0.551 -0.549 -0.543 -0.537 -0.532 -0.517 (1.000) (1.077) (1.026) (0.456) (0.085) (0.006) (0.000) -0.462 -0.370 -0.292 -0.196 -0.154 0.080 0.096 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.143 0.205 0.239 0.274 0.288 0.340 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) ( k-point: 3 -1.033 -0.993 -0.955 -0.948 -0.936 -0.932 -0.906 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.898 -0.887 -0.868 -0.865 -0.845 -0.839 -0.833 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.825 -0.810 -0.801 -0.797 -0.781 -0.777 -0.776 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.766 -0.762 -0.756 -0.751 -0.748 -0.747 -0.744 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.738 -0.730 -0.725 -0.720 -0.714 -0.706 -0.696 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.688 -0.674 -0.666 -0.644 -0.635 -0.628 -0.623 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.610 -0.603 -0.589 -0.585 -0.584 -0.574 -0.571 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.569 -0.556 -0.551 -0.546 -0.539 -0.521 -0.464 (1.000) (1.056) (1.068) (0.753) (0.173) (0.000) (0.000) -0.380 -0.280 -0.180 -0.110 -0.043 -0.013 0.022 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.034 0.099 0.165 0.175 0.189 (0.000) (0.000) (0.000) (0.000) (0.000) ( k-point: 4 -1.001 -0.996 -0.940 -0.938 -0.927 -0.924 -0.908 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.903 -0.868 -0.852 -0.847 -0.839 -0.829 -0.822 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.817 -0.812 -0.804 -0.792 -0.785 -0.784 -0.776 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.776 -0.760 -0.755 -0.755 -0.750 -0.739 -0.737 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.726 -0.722 -0.718 -0.713 -0.690 -0.684 -0.673 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.666 -0.657 -0.652 -0.628 -0.623 -0.603 -0.599 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.583 -0.579 -0.574 -0.571 -0.554 -0.553 -0.547 (1.000) (1.000) (1.000) (1.000) (1.072) (1.083) (0.859) -0.546 -0.517 -0.492 -0.468 -0.459 -0.450 -0.414 (0.773) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) -0.353 -0.337 -0.280 -0.277 -0.076 -0.075 -0.012 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) -0.011 0.076 0.081 (0.000) (0.000) (0.000) ( k-point: 5 -1.059 -0.984 -0.956 -0.949 -0.922 -0.922 -0.895 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.883 -0.878 -0.876 -0.872 -0.859 -0.859 -0.846 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.843 -0.834 -0.826 -0.825 -0.816 -0.814 -0.807 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.781 -0.775 -0.770 -0.756 -0.751 -0.745 -0.742 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.732 -0.712 -0.703 -0.701 -0.700 -0.697 -0.696 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.681 -0.677 -0.672 -0.668 -0.648 -0.648 -0.640 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.634 -0.625 -0.622 -0.598 -0.592 -0.591 -0.587 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.577 -0.572 -0.544 -0.542 -0.535 -0.502 -0.453 (1.000) (1.000) (0.585) (0.424) (0.042) (0.000) (0.000) -0.387 -0.298 -0.218 -0.121 -0.069 0.124 0.141 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.206 0.215 0.252 0.310 0.330 0.380 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) ( k-point: 6 -0.997 -0.953 -0.926 -0.920 -0.910 -0.901 -0.885 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.884 -0.880 -0.870 -0.862 -0.854 -0.854 -0.836 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.835 -0.834 -0.825 -0.823 -0.811 -0.804 -0.789 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.786 -0.782 -0.781 -0.758 -0.756 -0.747 -0.742 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.726 -0.718 -0.700 -0.695 -0.687 -0.675 -0.668 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.667 -0.666 -0.661 -0.640 -0.640 -0.636 -0.623 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.610 -0.602 -0.600 -0.588 -0.585 -0.579 -0.576 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.569 -0.548 -0.545 -0.535 -0.493 -0.437 -0.374 (1.000) (0.928) (0.726) (0.040) (0.000) (0.000) (0.000) -0.299 -0.207 -0.114 -0.046 -0.004 0.040 0.067 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.075 0.136 0.206 0.212 (0.000) (0.000) (0.000) (0.000) ( k-point: 7 -0.970 -0.965 -0.934 -0.925 -0.915 -0.914 -0.896 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.888 -0.884 -0.882 -0.862 -0.857 -0.847 -0.841 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.835 -0.828 -0.821 -0.821 -0.812 -0.801 -0.773 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.773 -0.768 -0.766 -0.746 -0.743 -0.727 -0.727 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.712 -0.711 -0.700 -0.699 -0.678 -0.676 -0.669 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.660 -0.650 -0.648 -0.632 -0.612 -0.592 -0.590 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.586 -0.578 -0.573 -0.568 -0.562 -0.561 -0.534 (1.000) (1.000) (1.000) (1.000) (1.005) (1.009) (0.018) -0.532 -0.481 -0.436 -0.416 -0.386 -0.335 -0.304 (0.006) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) -0.268 -0.247 -0.219 -0.216 -0.049 -0.040 -0.005 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.008 (0.000) ( k-point: 8 -0.977 -0.947 -0.934 -0.930 -0.914 -0.904 -0.897 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.886 -0.878 -0.877 -0.875 -0.864 -0.861 -0.858 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.858 -0.853 -0.837 -0.830 -0.813 -0.790 -0.788 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.786 -0.759 -0.752 -0.750 -0.750 -0.730 -0.711 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.709 -0.682 -0.675 -0.664 -0.658 -0.642 -0.637 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.633 -0.627 -0.622 -0.619 -0.619 -0.616 -0.608 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.600 -0.598 -0.583 -0.580 -0.576 -0.573 -0.565 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.001) -0.544 -0.537 -0.520 -0.465 -0.404 -0.337 -0.269 (0.633) (0.073) (0.000) (0.000) (0.000) (0.000) (0.000) -0.197 -0.110 -0.042 -0.019 0.075 0.160 0.190 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.261 0.262 0.319 (0.000) (0.000) (0.000) ( k-point: 9 -0.979 -0.971 -0.956 -0.955 -0.924 -0.922 -0.910 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.909 -0.894 -0.893 -0.888 -0.886 -0.876 -0.873 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.873 -0.870 -0.823 -0.817 -0.801 -0.792 -0.773 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.771 -0.747 -0.738 -0.718 -0.710 -0.705 -0.699 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.677 -0.665 -0.663 -0.655 -0.630 -0.629 -0.626 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.619 -0.603 -0.598 -0.594 -0.591 -0.586 -0.585 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.581 -0.566 -0.558 -0.558 -0.541 -0.536 -0.520 (1.000) (1.000) (1.023) (1.024) (0.353) (0.047) (0.000) -0.520 -0.451 -0.381 -0.334 -0.271 -0.244 -0.200 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) -0.165 -0.139 -0.122 -0.093 -0.018 0.023 0.033 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.084 (0.000) ( k-point: 10 -1.004 -1.002 -0.972 -0.972 -0.953 -0.951 -0.922 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.920 -0.918 -0.911 -0.909 -0.904 -0.897 -0.895 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.880 -0.880 -0.827 -0.821 -0.812 -0.811 -0.770 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.765 -0.714 -0.711 -0.674 -0.672 -0.665 -0.660 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.640 -0.638 -0.627 -0.609 -0.598 -0.597 -0.593 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.587 -0.581 -0.581 -0.579 -0.575 -0.565 -0.550 (1.000) (1.000) (1.000) (1.000) (1.000) (1.001) (1.046) -0.547 -0.545 -0.537 -0.537 -0.491 -0.489 -0.480 (0.860) (0.655) (0.091) (0.070) (0.000) (0.000) (0.000) -0.480 -0.392 -0.295 -0.230 -0.147 -0.062 0.012 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.075 0.131 0.186 0.200 0.228 (0.000) (0.000) (0.000) (0.000) (0.000) ( MAX AND MIN OF CHARGE DENSITY 940.6395 0.0000 MAX AND MIN COMPLEX COMPONENT 0.32E-12 -0.36E-12 NUMBER OF UNCONVERGED POTENTIAL COMPONENTS: 1038 LARGEST POTENTIAL DIFFERENCE: 2.32236 WITH KINETIC ENERGY: 0.011417 ITERATION NUMBER 36 : --------------------- BAND ENERGY = -12.3004270301 -0.63873063 HXC CORRECTION = 6656.6786672507 279.68580264 ------------------------------------------------------- KINETIC ENERGY = 480.6383742004 -1.70851647 IONIC ENERGY = -6582.4743796616 ************ NONLOCAL ENERGY = -567.1430888196 2.26075382 HARTREE ENERGY = 3460.1793741591 274.14020838 EXCHANGE CORRELATION = -96.3662268037 0.40819811 ------------------------------------------------------- ALPHA TERM = 102.2243847506 0.00000000 EWALD TERM = 2636.7574841220 0.00000000 SMEARING CORRECTION = -0.0009307228 -0.00001731 MAGNETIC CORRECTION = 0.0000000000 0.00000000 ------------------------------------------------------- NON-VARIATIONAL ETOT = -566.1845434142 -5.77613544 TOTAL ENERGY = -566.1850087756 -5.77614409 time for potential mixing 1230.11639773845673 1542 SCFLOOP # H*Psi AFTER ITERATION 36 1233.73113048076630 SCFLOOP TIME BEFORE ITERATION 37 MAX AND MIN OF POTENTIAL 3.9898 -1.1314 MAX AND MIN COMPLEX COMPONENT 0.12E-14 -0.14E-14 after 3 iter., residual error = 0.392908E-02 after 3 iter., residual error = 0.450206E-02 after 3 iter., residual error = 0.505840E-02 after 3 iter., residual error = 0.580344E-02 after 3 iter., residual error = 0.486401E-02 after 3 iter., residual error = 0.555543E-02 after 3 iter., residual error = 0.678340E-02 after 3 iter., residual error = 0.729836E-02 after 3 iter., residual error = 0.810013E-02 after 3 iter., residual error = 0.979620E-02 The Fermi level (includes vxc(0)) is -0.46567820 Ry vxc0(1)= -0.62677143 Ry k-point: 1 -1.112 -1.025 -1.017 -1.002 -0.964 -0.962 -0.959 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.959 -0.956 -0.939 -0.910 -0.891 -0.838 -0.833 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.832 -0.828 -0.809 -0.791 -0.783 -0.783 -0.782 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.781 -0.780 -0.777 -0.744 -0.738 -0.738 -0.728 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.724 -0.707 -0.704 -0.682 -0.674 -0.659 -0.649 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.648 -0.639 -0.637 -0.636 -0.630 -0.622 -0.596 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.596 -0.594 -0.585 -0.571 -0.561 -0.553 -0.549 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.541 -0.538 -0.503 -0.456 -0.438 -0.435 -0.427 (1.000) (1.000) (1.000) (0.011) (0.000) (0.000) (0.000) -0.412 -0.406 -0.389 -0.291 -0.249 -0.012 0.003 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.125 0.235 0.320 0.397 0.429 0.444 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) ( k-point: 2 -1.063 -0.984 -0.975 -0.972 -0.947 -0.946 -0.930 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.923 -0.909 -0.906 -0.896 -0.851 -0.826 -0.825 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.818 -0.818 -0.814 -0.796 -0.785 -0.781 -0.781 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.780 -0.774 -0.763 -0.763 -0.754 -0.753 -0.747 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.744 -0.735 -0.704 -0.694 -0.693 -0.684 -0.650 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.649 -0.641 -0.638 -0.630 -0.623 -0.619 -0.611 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.607 -0.595 -0.592 -0.587 -0.582 -0.576 -0.557 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.539 -0.519 -0.494 -0.442 -0.434 -0.428 -0.427 (1.000) (1.000) (1.000) (0.000) (0.000) (0.000) (0.000) -0.416 -0.350 -0.289 -0.176 -0.116 0.037 0.053 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.169 0.188 0.272 0.291 0.300 0.355 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) ( k-point: 3 -0.999 -0.966 -0.944 -0.944 -0.928 -0.928 -0.904 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.898 -0.869 -0.859 -0.858 -0.823 -0.813 -0.813 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.809 -0.809 -0.805 -0.788 -0.787 -0.786 -0.780 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.778 -0.774 -0.770 -0.764 -0.761 -0.737 -0.731 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.711 -0.701 -0.696 -0.694 -0.678 -0.676 -0.664 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.659 -0.658 -0.652 -0.624 -0.622 -0.617 -0.615 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.601 -0.596 -0.590 -0.587 -0.574 -0.558 -0.551 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.498 -0.467 -0.459 -0.444 -0.435 -0.435 -0.418 (1.000) (0.578) (0.038) (0.000) (0.000) (0.000) (0.000) -0.352 -0.261 -0.170 -0.089 -0.032 -0.009 0.048 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.066 0.115 0.134 0.170 0.213 (0.000) (0.000) (0.000) (0.000) (0.000) ( k-point: 4 -0.977 -0.973 -0.936 -0.936 -0.933 -0.933 -0.884 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.883 -0.852 -0.850 -0.845 -0.833 -0.827 -0.827 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.806 -0.804 -0.801 -0.794 -0.791 -0.785 -0.778 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.775 -0.760 -0.747 -0.737 -0.737 -0.711 -0.710 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.702 -0.692 -0.680 -0.675 -0.667 -0.664 -0.648 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.642 -0.630 -0.627 -0.614 -0.614 -0.597 -0.595 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.570 -0.565 -0.555 -0.534 -0.519 -0.515 -0.503 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.483 -0.443 -0.430 -0.427 -0.394 -0.370 -0.369 (1.018) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) -0.338 -0.318 -0.230 -0.221 -0.155 -0.153 0.030 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.039 0.131 0.138 (0.000) (0.000) (0.000) ( k-point: 5 -1.017 -0.940 -0.934 -0.930 -0.911 -0.908 -0.908 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.902 -0.894 -0.889 -0.859 -0.855 -0.852 -0.821 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.821 -0.821 -0.809 -0.805 -0.800 -0.797 -0.788 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.778 -0.778 -0.774 -0.763 -0.754 -0.743 -0.741 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.738 -0.737 -0.721 -0.710 -0.693 -0.692 -0.658 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.656 -0.656 -0.655 -0.647 -0.642 -0.633 -0.617 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.606 -0.598 -0.577 -0.569 -0.561 -0.555 -0.549 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.514 -0.511 -0.483 -0.446 -0.441 -0.435 -0.402 (1.000) (1.000) (1.017) (0.000) (0.000) (0.000) (0.000) -0.351 -0.277 -0.212 -0.102 -0.035 0.085 0.103 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.211 0.249 0.262 0.318 0.378 0.392 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) ( k-point: 6 -0.963 -0.927 -0.911 -0.911 -0.900 -0.897 -0.896 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.891 -0.865 -0.865 -0.860 -0.847 -0.846 -0.842 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.832 -0.818 -0.816 -0.800 -0.793 -0.781 -0.776 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.767 -0.765 -0.764 -0.751 -0.749 -0.728 -0.725 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.716 -0.713 -0.705 -0.702 -0.699 -0.676 -0.673 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.670 -0.655 -0.650 -0.644 -0.629 -0.620 -0.615 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.584 -0.582 -0.550 -0.546 -0.542 -0.538 -0.514 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.469 -0.467 -0.467 -0.450 -0.438 -0.394 -0.338 (0.690) (0.525) (0.483) (0.000) (0.000) (0.000) (0.000) -0.269 -0.186 -0.104 -0.016 0.012 0.055 0.082 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.102 0.160 0.185 0.250 (0.000) (0.000) (0.000) (0.000) ( k-point: 7 -0.948 -0.945 -0.920 -0.920 -0.905 -0.899 -0.897 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.897 -0.879 -0.878 -0.862 -0.852 -0.850 -0.845 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.819 -0.818 -0.803 -0.798 -0.789 -0.785 -0.770 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.767 -0.755 -0.751 -0.727 -0.727 -0.709 -0.704 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.698 -0.694 -0.688 -0.685 -0.681 -0.678 -0.675 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.664 -0.648 -0.643 -0.603 -0.596 -0.559 -0.559 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.541 -0.534 -0.529 -0.516 -0.498 -0.496 -0.486 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.004) -0.478 -0.419 -0.389 -0.387 -0.345 -0.290 -0.268 (1.071) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) -0.236 -0.223 -0.189 -0.178 -0.097 -0.094 0.042 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.048 (0.000) ( k-point: 8 -0.948 -0.927 -0.920 -0.920 -0.919 -0.915 -0.886 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.886 -0.884 -0.884 -0.869 -0.868 -0.861 -0.835 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.818 -0.814 -0.801 -0.782 -0.782 -0.776 -0.761 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.760 -0.745 -0.744 -0.744 -0.744 -0.728 -0.725 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.715 -0.690 -0.689 -0.687 -0.686 -0.663 -0.657 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.629 -0.629 -0.627 -0.621 -0.616 -0.591 -0.583 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.563 -0.561 -0.542 -0.499 -0.479 -0.478 -0.465 (1.000) (1.000) (1.000) (1.000) (1.064) (1.067) (0.336) -0.465 -0.455 -0.448 -0.440 -0.374 -0.306 -0.240 (0.322) (0.005) (0.000) (0.000) (0.000) (0.000) (0.000) -0.170 -0.087 -0.004 0.001 0.088 0.176 0.215 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.261 0.314 0.361 (0.000) (0.000) (0.000) ( k-point: 9 -0.956 -0.951 -0.941 -0.941 -0.939 -0.938 -0.905 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.905 -0.894 -0.894 -0.885 -0.885 -0.855 -0.847 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.832 -0.830 -0.775 -0.772 -0.765 -0.764 -0.755 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.749 -0.745 -0.742 -0.733 -0.731 -0.707 -0.703 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.692 -0.688 -0.684 -0.665 -0.648 -0.637 -0.630 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.628 -0.608 -0.603 -0.578 -0.572 -0.539 -0.527 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.519 -0.507 -0.478 -0.478 -0.470 -0.468 -0.455 (1.000) (1.000) (1.067) (1.070) (0.840) (0.657) (0.004) -0.430 -0.379 -0.350 -0.325 -0.248 -0.199 -0.171 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) -0.138 -0.124 -0.108 -0.064 -0.016 0.022 0.080 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.101 (0.000) ( k-point: 10 -0.983 -0.981 -0.969 -0.969 -0.954 -0.954 -0.911 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.911 -0.911 -0.911 -0.911 -0.911 -0.862 -0.860 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.850 -0.850 -0.775 -0.774 -0.770 -0.769 -0.754 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.749 -0.726 -0.717 -0.714 -0.710 -0.673 -0.668 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.665 -0.652 -0.651 -0.648 -0.617 -0.601 -0.596 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.593 -0.548 -0.545 -0.541 -0.516 -0.515 -0.514 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.506 -0.488 -0.468 -0.466 -0.447 -0.446 -0.358 (1.000) (1.001) (0.620) (0.463) (0.000) (0.000) (0.000) -0.355 -0.347 -0.272 -0.220 -0.128 -0.040 0.029 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.095 0.158 0.209 0.230 0.263 (0.000) (0.000) (0.000) (0.000) (0.000) ( MAX AND MIN OF CHARGE DENSITY 990.4669 0.0001 MAX AND MIN COMPLEX COMPONENT 0.34E-12 -0.37E-12 NUMBER OF UNCONVERGED POTENTIAL COMPONENTS: 1812 LARGEST POTENTIAL DIFFERENCE: 1.33001 WITH KINETIC ENERGY: 0.011417 ITERATION NUMBER 37 : --------------------- BAND ENERGY = -11.0064904027 1.29393663 HXC CORRECTION = 6335.1257201085 ************ ------------------------------------------------------- KINETIC ENERGY = 479.0081518413 -1.63022236 IONIC ENERGY = -6260.1750124250 322.29936724 NONLOCAL ENERGY = -564.9653499276 2.17773889 HARTREE ENERGY = 3147.8193568609 ************ EXCHANGE CORRELATION = -96.5462047247 -0.17997792 ------------------------------------------------------- ALPHA TERM = 102.2243847506 0.00000000 EWALD TERM = 2636.7574841220 0.00000000 SMEARING CORRECTION = -0.0011683253 -0.00023760 MAGNETIC CORRECTION = 0.0000000000 0.00000000 ------------------------------------------------------- NON-VARIATIONAL ETOT = -555.8777736651 10.30676975 TOTAL ENERGY = -555.8783578278 10.30665095 time for potential mixing 1260.75843405723572 1582 SCFLOOP # H*Psi AFTER ITERATION 37 1264.37316930294037 SCFLOOP TIME BEFORE ITERATION 38 MAX AND MIN OF POTENTIAL 4.0603 -1.1999 MAX AND MIN COMPLEX COMPONENT 0.14E-14 -0.15E-14 after 3 iter., residual error = 0.225941E-02 after 3 iter., residual error = 0.274575E-02 after 3 iter., residual error = 0.327256E-02 after 3 iter., residual error = 0.459353E-02 after 3 iter., residual error = 0.370038E-02 after 3 iter., residual error = 0.364253E-02 after 3 iter., residual error = 0.482475E-02 after 3 iter., residual error = 0.636765E-02 after 3 iter., residual error = 0.496763E-02 after 4 iter., residual error = 0.331435E-02 The Fermi level (includes vxc(0)) is -0.43059083 Ry vxc0(1)= -0.63226799 Ry k-point: 1 -1.083 -1.082 -1.081 -1.081 -1.069 -1.019 -1.016 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.959 -0.909 -0.909 -0.909 -0.907 -0.907 -0.898 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.880 -0.880 -0.878 -0.833 -0.828 -0.825 -0.809 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.801 -0.775 -0.775 -0.759 -0.736 -0.727 -0.723 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.676 -0.653 -0.642 -0.642 -0.642 -0.639 -0.638 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.632 -0.609 -0.602 -0.596 -0.592 -0.592 -0.588 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.585 -0.562 -0.549 -0.540 -0.528 -0.521 -0.515 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.506 -0.497 -0.465 -0.426 -0.424 -0.396 -0.396 (1.000) (1.000) (1.000) (0.081) (0.046) (0.000) (0.000) -0.392 -0.362 -0.360 -0.282 -0.229 -0.036 -0.023 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.104 0.210 0.336 0.394 0.470 0.480 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) ( k-point: 2 -1.071 -1.071 -1.028 -1.027 -1.020 -0.995 -0.994 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.930 -0.927 -0.924 -0.905 -0.905 -0.900 -0.900 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.880 -0.865 -0.857 -0.807 -0.805 -0.798 -0.786 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.785 -0.764 -0.761 -0.757 -0.725 -0.719 -0.711 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.704 -0.680 -0.665 -0.656 -0.654 -0.645 -0.640 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.635 -0.625 -0.620 -0.615 -0.614 -0.587 -0.584 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.568 -0.565 -0.563 -0.546 -0.543 -0.540 -0.509 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.500 -0.486 -0.464 -0.414 -0.394 -0.391 -0.391 (1.000) (1.000) (1.000) (0.000) (0.000) (0.000) (0.000) -0.382 -0.348 -0.287 -0.168 -0.096 0.015 0.029 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.150 0.225 0.253 0.268 0.313 0.380 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) ( k-point: 3 -1.058 -1.058 -1.012 -1.012 -0.960 -0.960 -0.950 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.937 -0.937 -0.909 -0.901 -0.901 -0.863 -0.863 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.853 -0.848 -0.815 -0.797 -0.795 -0.780 -0.778 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.758 -0.751 -0.727 -0.720 -0.715 -0.701 -0.697 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.687 -0.684 -0.673 -0.666 -0.654 -0.653 -0.647 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.633 -0.630 -0.623 -0.618 -0.609 -0.582 -0.580 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.576 -0.567 -0.555 -0.551 -0.530 -0.526 -0.513 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.457 -0.433 -0.429 -0.403 -0.399 -0.398 -0.384 (1.000) (0.641) (0.256) (0.000) (0.000) (0.000) (0.000) -0.341 -0.262 -0.177 -0.093 -0.032 -0.023 0.044 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.062 0.122 0.135 0.174 0.231 (0.000) (0.000) (0.000) (0.000) (0.000) ( k-point: 4 -1.049 -1.049 -1.032 -1.032 -0.957 -0.957 -0.938 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.938 -0.919 -0.914 -0.898 -0.898 -0.837 -0.832 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.805 -0.805 -0.800 -0.797 -0.786 -0.764 -0.744 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.740 -0.738 -0.728 -0.720 -0.717 -0.701 -0.690 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.682 -0.682 -0.654 -0.648 -0.648 -0.639 -0.634 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.629 -0.602 -0.594 -0.579 -0.573 -0.570 -0.561 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.556 -0.548 -0.522 -0.510 -0.494 -0.489 -0.461 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.449 -0.407 -0.406 -0.401 -0.369 -0.335 -0.334 (1.012) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) -0.330 -0.291 -0.244 -0.243 -0.181 -0.172 0.073 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.083 0.137 0.153 (0.000) (0.000) (0.000) ( k-point: 5 -1.027 -1.027 -1.015 -1.015 -0.981 -0.980 -0.972 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.939 -0.939 -0.932 -0.932 -0.894 -0.892 -0.883 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.852 -0.844 -0.820 -0.794 -0.791 -0.778 -0.773 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.773 -0.769 -0.763 -0.747 -0.739 -0.717 -0.701 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.699 -0.690 -0.669 -0.668 -0.665 -0.658 -0.651 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.648 -0.647 -0.644 -0.629 -0.614 -0.588 -0.588 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.576 -0.557 -0.557 -0.545 -0.522 -0.519 -0.509 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.479 -0.473 -0.438 -0.406 -0.404 -0.400 -0.384 (1.000) (1.000) (1.029) (0.000) (0.000) (0.000) (0.000) -0.337 -0.276 -0.208 -0.096 -0.020 0.066 0.084 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.194 0.285 0.293 0.320 0.398 0.403 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) ( k-point: 6 -1.014 -1.014 -1.005 -1.005 -0.975 -0.975 -0.956 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.956 -0.932 -0.932 -0.914 -0.869 -0.838 -0.835 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.828 -0.827 -0.804 -0.792 -0.787 -0.775 -0.763 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.753 -0.749 -0.748 -0.724 -0.721 -0.715 -0.710 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.686 -0.686 -0.680 -0.675 -0.670 -0.667 -0.657 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.643 -0.637 -0.622 -0.612 -0.608 -0.584 -0.576 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.552 -0.547 -0.526 -0.507 -0.506 -0.506 -0.487 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.433 -0.430 -0.430 -0.408 -0.404 -0.372 -0.322 (0.595) (0.318) (0.314) (0.000) (0.000) (0.000) (0.000) -0.259 -0.185 -0.107 -0.018 0.027 0.028 0.071 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.107 0.173 0.188 0.269 (0.000) (0.000) (0.000) (0.000) ( k-point: 7 -1.027 -1.027 -1.005 -1.005 -0.994 -0.994 -0.949 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.949 -0.919 -0.919 -0.889 -0.884 -0.849 -0.839 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.810 -0.798 -0.775 -0.771 -0.764 -0.762 -0.752 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.750 -0.742 -0.736 -0.732 -0.723 -0.711 -0.709 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.687 -0.686 -0.667 -0.664 -0.658 -0.653 -0.642 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.627 -0.609 -0.607 -0.563 -0.547 -0.543 -0.540 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.510 -0.509 -0.500 -0.490 -0.464 -0.457 -0.449 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.009) -0.438 -0.403 -0.392 -0.363 -0.305 -0.270 -0.254 (1.010) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) -0.233 -0.217 -0.195 -0.183 -0.113 -0.107 0.080 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.089 (0.000) ( k-point: 8 -1.035 -1.035 -0.991 -0.991 -0.989 -0.989 -0.951 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.951 -0.916 -0.916 -0.894 -0.866 -0.854 -0.851 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.814 -0.803 -0.803 -0.783 -0.782 -0.781 -0.762 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.750 -0.747 -0.732 -0.729 -0.727 -0.715 -0.713 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.684 -0.653 -0.651 -0.649 -0.645 -0.645 -0.627 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.623 -0.615 -0.603 -0.596 -0.592 -0.570 -0.546 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.526 -0.514 -0.513 -0.485 -0.436 -0.435 -0.431 (1.000) (1.000) (1.000) (1.000) (0.905) (0.872) (0.400) -0.430 -0.424 -0.412 -0.404 -0.358 -0.292 -0.230 (0.313) (0.052) (0.000) (0.000) (0.000) (0.000) (0.000) -0.161 -0.083 -0.005 0.045 0.088 0.179 0.232 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.280 0.354 0.375 (0.000) (0.000) (0.000) ( k-point: 9 -1.058 -1.058 -1.013 -1.013 -0.989 -0.989 -0.950 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.950 -0.897 -0.890 -0.883 -0.883 -0.876 -0.875 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.808 -0.802 -0.802 -0.799 -0.779 -0.776 -0.758 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.756 -0.748 -0.746 -0.723 -0.722 -0.704 -0.699 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.659 -0.641 -0.634 -0.632 -0.628 -0.622 -0.595 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.592 -0.586 -0.580 -0.529 -0.523 -0.515 -0.511 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.482 -0.477 -0.440 -0.439 -0.435 -0.433 -0.426 (1.000) (1.000) (1.078) (1.064) (0.791) (0.645) (0.093) -0.403 -0.349 -0.348 -0.321 -0.228 -0.181 -0.173 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) -0.159 -0.132 -0.103 -0.044 -0.015 0.021 0.112 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.123 (0.000) ( k-point: 10 -1.087 -1.087 -1.012 -1.012 -1.011 -1.011 -0.957 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.957 -0.922 -0.920 -0.891 -0.891 -0.828 -0.827 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.815 -0.814 -0.806 -0.803 -0.797 -0.794 -0.764 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.759 -0.758 -0.748 -0.741 -0.739 -0.705 -0.696 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.628 -0.614 -0.595 -0.591 -0.571 -0.571 -0.557 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.534 -0.532 -0.523 -0.523 -0.481 -0.480 -0.479 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.477 -0.449 -0.435 -0.435 -0.404 -0.403 -0.335 (1.000) (1.011) (0.850) (0.792) (0.000) (0.000) (0.000) -0.314 -0.310 -0.289 -0.225 -0.119 -0.037 0.031 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.101 0.174 0.239 0.254 0.290 (0.000) (0.000) (0.000) (0.000) (0.000) ( MAX AND MIN OF CHARGE DENSITY 1028.4830 0.0001 MAX AND MIN COMPLEX COMPONENT 0.34E-12 -0.38E-12 NUMBER OF UNCONVERGED POTENTIAL COMPONENTS: 2198 LARGEST POTENTIAL DIFFERENCE: 2.46796 WITH KINETIC ENERGY: 0.011417 ITERATION NUMBER 38 : --------------------- BAND ENERGY = -10.4126289291 0.59386147 HXC CORRECTION = 6239.1620457055 -95.96367440 ------------------------------------------------------- KINETIC ENERGY = 475.3982320073 -3.60991983 IONIC ENERGY = -6164.9452151968 95.22979723 NONLOCAL ENERGY = -560.0276914450 4.93765848 HARTREE ENERGY = 3058.7939117701 -89.02544509 EXCHANGE CORRELATION = -96.3158065861 0.23039814 ------------------------------------------------------- ALPHA TERM = 102.2243847506 0.00000000 EWALD TERM = 2636.7574841220 0.00000000 SMEARING CORRECTION = -0.0024924588 -0.00132413 MAGNETIC CORRECTION = 0.0000000000 0.00000000 ------------------------------------------------------- NON-VARIATIONAL ETOT = -548.1159468074 7.76182686 TOTAL ENERGY = -548.1171930368 7.76116479 time for potential mixing 1291.89738690853119 1623 SCFLOOP # H*Psi AFTER ITERATION 38 1295.51212096214294 SCFLOOP TIME BEFORE ITERATION 39 MAX AND MIN OF POTENTIAL 4.0591 -1.3116 MAX AND MIN COMPLEX COMPONENT 0.12E-14 -0.15E-14 after 3 iter., residual error = 0.287178E-02 after 3 iter., residual error = 0.357755E-02 after 3 iter., residual error = 0.443382E-02 after 3 iter., residual error = 0.618798E-02 after 3 iter., residual error = 0.485330E-02 after 3 iter., residual error = 0.487301E-02 after 3 iter., residual error = 0.640608E-02 after 3 iter., residual error = 0.889780E-02 after 3 iter., residual error = 0.649600E-02 after 4 iter., residual error = 0.411276E-02 The Fermi level (includes vxc(0)) is -0.41285165 Ry vxc0(1)= -0.63665718 Ry k-point: 1 -1.257 -1.257 -1.219 -1.219 -1.090 -1.089 -1.075 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -1.075 -1.073 -1.073 -1.062 -1.062 -0.973 -0.890 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.861 -0.861 -0.842 -0.837 -0.822 -0.817 -0.806 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.777 -0.773 -0.748 -0.694 -0.669 -0.667 -0.666 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.666 -0.665 -0.642 -0.633 -0.624 -0.623 -0.596 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.592 -0.586 -0.579 -0.578 -0.565 -0.547 -0.545 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.517 -0.508 -0.508 -0.506 -0.476 -0.475 -0.458 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.449 -0.442 -0.440 -0.422 -0.420 -0.378 -0.369 (1.000) (1.000) (1.000) (1.081) (1.023) (0.000) (0.000) -0.368 -0.343 -0.341 -0.266 -0.187 -0.071 -0.060 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.072 0.178 0.315 0.436 0.551 0.556 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) ( k-point: 2 -1.241 -1.241 -1.179 -1.179 -1.116 -1.116 -1.094 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -1.094 -1.073 -1.073 -1.022 -1.022 -0.924 -0.855 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.840 -0.840 -0.820 -0.811 -0.791 -0.787 -0.773 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.762 -0.755 -0.714 -0.685 -0.685 -0.677 -0.661 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.661 -0.650 -0.650 -0.648 -0.647 -0.631 -0.630 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.599 -0.597 -0.582 -0.573 -0.562 -0.557 -0.538 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.535 -0.531 -0.503 -0.489 -0.486 -0.481 -0.479 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.478 -0.445 -0.435 -0.402 -0.386 -0.377 -0.371 (1.000) (1.000) (1.001) (0.005) (0.000) (0.000) (0.000) -0.357 -0.339 -0.270 -0.155 -0.065 -0.016 0.003 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.118 0.193 0.224 0.316 0.328 0.421 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) ( k-point: 3 -1.227 -1.227 -1.155 -1.155 -1.124 -1.124 -1.113 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -1.113 -1.068 -1.068 -0.939 -0.939 -0.852 -0.830 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.830 -0.822 -0.805 -0.798 -0.762 -0.758 -0.730 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.730 -0.719 -0.686 -0.686 -0.679 -0.675 -0.667 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.658 -0.651 -0.637 -0.633 -0.632 -0.622 -0.614 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.611 -0.594 -0.586 -0.579 -0.574 -0.566 -0.549 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.537 -0.533 -0.508 -0.495 -0.470 -0.466 -0.444 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.430 -0.425 -0.415 -0.383 -0.378 -0.377 -0.366 (1.021) (1.077) (0.623) (0.000) (0.000) (0.000) (0.000) -0.331 -0.263 -0.186 -0.129 -0.074 -0.025 0.045 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.070 0.127 0.162 0.213 0.258 (0.000) (0.000) (0.000) (0.000) (0.000) ( k-point: 4 -1.218 -1.218 -1.178 -1.178 -1.140 -1.140 -1.083 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -1.083 -1.065 -1.065 -0.853 -0.853 -0.833 -0.833 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.824 -0.821 -0.768 -0.765 -0.759 -0.748 -0.724 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.721 -0.698 -0.685 -0.678 -0.669 -0.666 -0.662 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.652 -0.645 -0.640 -0.627 -0.624 -0.616 -0.593 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.581 -0.575 -0.573 -0.566 -0.550 -0.550 -0.526 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.510 -0.506 -0.487 -0.478 -0.448 -0.444 -0.431 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.014) -0.415 -0.393 -0.389 -0.364 -0.354 -0.339 -0.322 (0.612) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) -0.308 -0.305 -0.290 -0.230 -0.152 -0.149 0.125 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.133 0.143 0.173 (0.000) (0.000) (0.000) ( k-point: 5 -1.204 -1.204 -1.167 -1.167 -1.121 -1.121 -1.110 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -1.110 -1.100 -1.100 -0.979 -0.979 -0.878 -0.820 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.804 -0.803 -0.803 -0.789 -0.765 -0.765 -0.750 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.747 -0.718 -0.710 -0.704 -0.701 -0.700 -0.681 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.679 -0.677 -0.646 -0.645 -0.643 -0.641 -0.636 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.608 -0.599 -0.582 -0.578 -0.570 -0.560 -0.540 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.528 -0.509 -0.508 -0.500 -0.499 -0.468 -0.466 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.462 -0.453 -0.411 -0.400 -0.385 -0.376 -0.372 (1.000) (1.000) (0.232) (0.001) (0.000) (0.000) (0.000) -0.324 -0.268 -0.192 -0.085 -0.005 0.038 0.072 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.166 0.269 0.362 0.373 0.421 0.440 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) ( k-point: 6 -1.181 -1.181 -1.163 -1.163 -1.144 -1.144 -1.110 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -1.110 -1.097 -1.097 -0.902 -0.902 -0.819 -0.801 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.799 -0.782 -0.775 -0.769 -0.748 -0.745 -0.738 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.738 -0.721 -0.714 -0.710 -0.701 -0.691 -0.675 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.674 -0.671 -0.657 -0.641 -0.628 -0.622 -0.619 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.614 -0.591 -0.588 -0.569 -0.558 -0.536 -0.531 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.517 -0.503 -0.490 -0.489 -0.472 -0.453 -0.438 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.424 -0.422 -0.404 -0.382 -0.378 -0.358 -0.310 (1.080) (1.072) (0.015) (0.000) (0.000) (0.000) (0.000) -0.248 -0.181 -0.107 -0.061 -0.029 0.017 0.122 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.132 0.169 0.246 0.296 (0.000) (0.000) (0.000) (0.000) ( k-point: 7 -1.183 -1.183 -1.171 -1.171 -1.165 -1.165 -1.099 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -1.099 -1.075 -1.075 -0.829 -0.829 -0.800 -0.800 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.794 -0.792 -0.777 -0.775 -0.760 -0.751 -0.732 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.731 -0.724 -0.715 -0.715 -0.710 -0.674 -0.668 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.656 -0.641 -0.619 -0.617 -0.606 -0.604 -0.593 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.583 -0.570 -0.570 -0.550 -0.548 -0.518 -0.517 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.496 -0.495 -0.467 -0.442 -0.427 -0.425 -0.416 (1.000) (1.000) (1.000) (1.000) (1.048) (1.075) (0.696) -0.406 -0.396 -0.389 -0.310 -0.301 -0.301 -0.272 (0.042) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) -0.258 -0.223 -0.168 -0.128 -0.103 -0.083 0.146 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.149 (0.000) ( k-point: 8 -1.202 -1.202 -1.144 -1.144 -1.141 -1.141 -1.102 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -1.102 -1.102 -1.102 -0.863 -0.863 -0.805 -0.802 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.795 -0.774 -0.764 -0.758 -0.757 -0.754 -0.739 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.727 -0.717 -0.702 -0.700 -0.697 -0.687 -0.687 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.673 -0.667 -0.658 -0.653 -0.613 -0.602 -0.599 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.599 -0.584 -0.543 -0.540 -0.522 -0.508 -0.482 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.476 -0.472 -0.469 -0.446 -0.427 -0.424 -0.422 (1.000) (1.000) (1.000) (1.000) (1.052) (1.079) (1.080) -0.422 -0.408 -0.382 -0.370 -0.343 -0.281 -0.218 (1.080) (0.078) (0.000) (0.000) (0.000) (0.000) (0.000) -0.147 -0.074 0.003 0.092 0.118 0.194 0.223 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.355 0.389 0.431 (0.000) (0.000) (0.000) ( k-point: 9 -1.225 -1.225 -1.164 -1.164 -1.138 -1.138 -1.100 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -1.100 -1.059 -1.059 -0.850 -0.850 -0.806 -0.803 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.799 -0.795 -0.784 -0.782 -0.767 -0.766 -0.735 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.727 -0.719 -0.718 -0.717 -0.714 -0.675 -0.673 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.642 -0.633 -0.620 -0.601 -0.576 -0.573 -0.560 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.554 -0.535 -0.531 -0.516 -0.490 -0.467 -0.464 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.438 -0.435 -0.425 -0.416 -0.416 -0.412 -0.398 (1.000) (1.002) (1.071) (0.729) (0.707) (0.347) (0.000) -0.388 -0.353 -0.349 -0.275 -0.238 -0.237 -0.208 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) -0.157 -0.095 -0.065 -0.025 0.018 0.038 0.162 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.175 (0.000) ( k-point: 10 -1.252 -1.252 -1.161 -1.161 -1.160 -1.160 -1.087 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -1.087 -1.011 -1.011 -0.871 -0.871 -0.829 -0.828 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.802 -0.801 -0.794 -0.792 -0.787 -0.783 -0.755 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.752 -0.735 -0.731 -0.722 -0.720 -0.655 -0.648 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.597 -0.586 -0.584 -0.572 -0.570 -0.552 -0.517 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.500 -0.493 -0.491 -0.459 -0.432 -0.428 -0.428 (1.000) (1.000) (1.000) (1.000) (1.007) (1.038) (1.038) -0.428 -0.416 -0.393 -0.392 -0.380 -0.375 -0.348 (1.041) (0.698) (0.000) (0.000) (0.000) (0.000) (0.000) -0.322 -0.299 -0.294 -0.201 -0.106 -0.039 0.037 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.114 0.189 0.259 0.289 0.356 (0.000) (0.000) (0.000) (0.000) (0.000) ( MAX AND MIN OF CHARGE DENSITY 1066.3054 0.0002 MAX AND MIN COMPLEX COMPONENT 0.33E-12 -0.39E-12 NUMBER OF UNCONVERGED POTENTIAL COMPONENTS: 2374 LARGEST POTENTIAL DIFFERENCE: 5.20126 WITH KINETIC ENERGY: 0.011417 ITERATION NUMBER 39 : --------------------- BAND ENERGY = -10.8365658898 -0.42393696 HXC CORRECTION = 6029.0674636479 ************ ------------------------------------------------------- KINETIC ENERGY = 474.7728846692 -0.62534734 IONIC ENERGY = -5955.4729236902 209.47229151 NONLOCAL ENERGY = -559.2039905167 0.82370093 HARTREE ENERGY = 2864.4199056172 ************ EXCHANGE CORRELATION = -96.1217267382 0.19407985 ------------------------------------------------------- ALPHA TERM = 102.2243847506 0.00000000 EWALD TERM = 2636.7574841220 0.00000000 SMEARING CORRECTION = -0.0007772338 0.00171523 MAGNETIC CORRECTION = 0.0000000000 0.00000000 ------------------------------------------------------- NON-VARIATIONAL ETOT = -532.6243704030 15.49157640 TOTAL ENERGY = -532.6247590199 15.49243402 time for potential mixing 1322.98987293243408 1664 SCFLOOP # H*Psi AFTER ITERATION 39 1326.60460805892944 SCFLOOP TIME BEFORE ITERATION 40 MAX AND MIN OF POTENTIAL 4.0856 -1.3444 MAX AND MIN COMPLEX COMPONENT 0.16E-14 -0.16E-14 after 3 iter., residual error = 0.178199E-02 after 3 iter., residual error = 0.207525E-02 after 3 iter., residual error = 0.244605E-02 after 3 iter., residual error = 0.342739E-02 after 3 iter., residual error = 0.245156E-02 after 3 iter., residual error = 0.249573E-02 after 3 iter., residual error = 0.365283E-02 after 3 iter., residual error = 0.455217E-02 after 3 iter., residual error = 0.355428E-02 after 4 iter., residual error = 0.304862E-02 The Fermi level (includes vxc(0)) is -0.39794543 Ry vxc0(1)= -0.64329079 Ry k-point: 1 -1.307 -1.307 -1.271 -1.271 -1.143 -1.143 -1.139 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -1.139 -1.125 -1.125 -1.094 -1.094 -0.976 -0.905 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.849 -0.836 -0.836 -0.832 -0.814 -0.807 -0.786 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.784 -0.776 -0.757 -0.698 -0.653 -0.653 -0.652 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.652 -0.635 -0.614 -0.602 -0.598 -0.594 -0.592 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.591 -0.584 -0.578 -0.576 -0.568 -0.548 -0.514 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.506 -0.500 -0.497 -0.491 -0.478 -0.463 -0.449 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.434 -0.427 -0.416 -0.413 -0.392 -0.376 -0.359 (1.000) (1.000) (1.013) (1.042) (0.062) (0.000) (0.000) -0.354 -0.343 -0.340 -0.267 -0.188 -0.074 -0.065 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.071 0.169 0.309 0.435 0.547 0.553 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) ( k-point: 2 -1.290 -1.290 -1.234 -1.234 -1.174 -1.174 -1.146 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -1.146 -1.136 -1.136 -1.050 -1.050 -0.926 -0.864 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.828 -0.822 -0.811 -0.792 -0.779 -0.777 -0.765 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.764 -0.743 -0.721 -0.680 -0.680 -0.672 -0.646 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.645 -0.637 -0.637 -0.623 -0.623 -0.607 -0.606 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.591 -0.585 -0.575 -0.562 -0.556 -0.554 -0.537 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.532 -0.523 -0.493 -0.486 -0.482 -0.475 -0.453 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.450 -0.426 -0.418 -0.386 -0.385 -0.373 -0.368 (1.000) (1.000) (1.005) (0.002) (0.001) (0.000) (0.000) -0.353 -0.339 -0.264 -0.157 -0.066 -0.019 0.001 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.118 0.163 0.215 0.277 0.331 0.414 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) ( k-point: 3 -1.277 -1.277 -1.213 -1.213 -1.178 -1.178 -1.169 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -1.169 -1.133 -1.133 -0.961 -0.961 -0.848 -0.821 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.816 -0.810 -0.797 -0.784 -0.763 -0.747 -0.717 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.717 -0.704 -0.687 -0.676 -0.661 -0.659 -0.657 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.640 -0.637 -0.631 -0.616 -0.615 -0.602 -0.597 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.593 -0.592 -0.586 -0.579 -0.567 -0.563 -0.557 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.530 -0.530 -0.507 -0.476 -0.444 -0.440 -0.424 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.416 -0.408 -0.400 -0.377 -0.377 -0.376 -0.364 (1.010) (1.083) (0.617) (0.000) (0.000) (0.000) (0.000) -0.333 -0.271 -0.197 -0.147 -0.094 -0.033 0.040 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.070 0.127 0.159 0.203 0.252 (0.000) (0.000) (0.000) (0.000) (0.000) ( k-point: 4 -1.269 -1.269 -1.236 -1.236 -1.190 -1.190 -1.143 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -1.143 -1.129 -1.129 -0.855 -0.855 -0.820 -0.820 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.804 -0.800 -0.773 -0.770 -0.763 -0.750 -0.711 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.703 -0.683 -0.677 -0.665 -0.660 -0.654 -0.649 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.632 -0.628 -0.623 -0.619 -0.613 -0.609 -0.585 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.579 -0.574 -0.570 -0.558 -0.552 -0.543 -0.521 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.509 -0.499 -0.481 -0.475 -0.427 -0.415 -0.409 (1.000) (1.000) (1.000) (1.000) (1.000) (1.019) (1.081) -0.405 -0.381 -0.376 -0.362 -0.361 -0.337 -0.337 (1.031) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) -0.316 -0.308 -0.297 -0.222 -0.157 -0.139 0.097 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.123 0.148 0.172 (0.000) (0.000) (0.000) ( k-point: 5 -1.254 -1.254 -1.222 -1.222 -1.177 -1.177 -1.166 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -1.166 -1.163 -1.163 -1.005 -1.005 -0.880 -0.824 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.797 -0.779 -0.778 -0.778 -0.758 -0.749 -0.743 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.726 -0.718 -0.708 -0.688 -0.688 -0.672 -0.666 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.659 -0.657 -0.655 -0.650 -0.644 -0.631 -0.626 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.613 -0.603 -0.564 -0.556 -0.547 -0.543 -0.528 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.519 -0.508 -0.507 -0.492 -0.472 -0.461 -0.461 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.427 -0.425 -0.412 -0.407 -0.384 -0.373 -0.357 (1.000) (1.000) (1.052) (1.066) (0.001) (0.000) (0.000) -0.323 -0.268 -0.187 -0.087 -0.008 0.035 0.071 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.165 0.259 0.346 0.375 0.391 0.439 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) ( k-point: 6 -1.233 -1.233 -1.214 -1.214 -1.200 -1.200 -1.170 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -1.170 -1.159 -1.159 -0.921 -0.921 -0.815 -0.791 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.786 -0.768 -0.756 -0.750 -0.733 -0.730 -0.725 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.718 -0.715 -0.703 -0.698 -0.688 -0.676 -0.674 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.660 -0.653 -0.650 -0.645 -0.635 -0.633 -0.614 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.594 -0.591 -0.580 -0.558 -0.546 -0.532 -0.513 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.503 -0.490 -0.485 -0.461 -0.460 -0.425 -0.420 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.002) -0.418 -0.416 -0.396 -0.384 -0.367 -0.357 -0.308 (1.004) (1.013) (0.249) (0.001) (0.000) (0.000) (0.000) -0.250 -0.187 -0.115 -0.084 -0.052 0.010 0.113 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.132 0.166 0.234 0.290 (0.000) (0.000) (0.000) (0.000) ( k-point: 7 -1.235 -1.235 -1.226 -1.226 -1.219 -1.219 -1.161 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -1.161 -1.134 -1.134 -0.831 -0.831 -0.787 -0.786 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.776 -0.770 -0.760 -0.757 -0.743 -0.740 -0.729 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.729 -0.710 -0.708 -0.703 -0.703 -0.682 -0.675 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.649 -0.639 -0.618 -0.617 -0.598 -0.593 -0.580 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.580 -0.563 -0.559 -0.532 -0.530 -0.511 -0.507 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.489 -0.489 -0.457 -0.429 -0.427 -0.422 -0.396 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (0.211) -0.392 -0.373 -0.365 -0.324 -0.322 -0.296 -0.278 (0.066) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) -0.263 -0.226 -0.171 -0.117 -0.102 -0.090 0.147 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.153 (0.000) ( k-point: 8 -1.249 -1.249 -1.203 -1.203 -1.199 -1.199 -1.165 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -1.165 -1.155 -1.155 -0.868 -0.868 -0.796 -0.790 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.780 -0.749 -0.747 -0.745 -0.742 -0.729 -0.728 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.719 -0.713 -0.709 -0.708 -0.703 -0.681 -0.666 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.665 -0.659 -0.645 -0.641 -0.609 -0.604 -0.599 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.594 -0.583 -0.543 -0.507 -0.504 -0.477 -0.463 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.462 -0.461 -0.457 -0.427 -0.419 -0.418 -0.415 (1.000) (1.000) (1.000) (1.000) (1.003) (1.005) (1.022) -0.412 -0.400 -0.384 -0.358 -0.340 -0.282 -0.218 (1.043) (0.640) (0.001) (0.000) (0.000) (0.000) (0.000) -0.150 -0.080 -0.003 0.086 0.118 0.182 0.212 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.337 0.397 0.421 (0.000) (0.000) (0.000) ( k-point: 9 -1.272 -1.272 -1.223 -1.223 -1.197 -1.197 -1.160 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -1.160 -1.112 -1.112 -0.839 -0.839 -0.796 -0.795 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.781 -0.771 -0.761 -0.757 -0.754 -0.754 -0.740 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.734 -0.729 -0.726 -0.710 -0.708 -0.667 -0.662 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.635 -0.626 -0.611 -0.597 -0.573 -0.565 -0.553 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.549 -0.519 -0.493 -0.493 -0.489 -0.455 -0.454 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.427 -0.426 -0.421 -0.417 -0.400 -0.389 -0.386 (1.000) (1.000) (1.001) (1.006) (0.564) (0.014) (0.002) -0.371 -0.348 -0.346 -0.271 -0.260 -0.259 -0.211 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) -0.159 -0.099 -0.059 -0.031 0.012 0.032 0.159 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.168 (0.000) ( k-point: 10 -1.298 -1.298 -1.219 -1.219 -1.219 -1.219 -1.146 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -1.146 -1.064 -1.064 -0.860 -0.859 -0.807 -0.805 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.787 -0.784 -0.784 -0.779 -0.775 -0.770 -0.763 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.760 -0.737 -0.728 -0.724 -0.719 -0.653 -0.645 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.590 -0.579 -0.566 -0.558 -0.545 -0.524 -0.518 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.481 -0.468 -0.467 -0.448 -0.420 -0.419 -0.418 (1.000) (1.000) (1.000) (1.000) (1.001) (1.002) (1.004) -0.417 -0.393 -0.382 -0.380 -0.364 -0.361 -0.352 (1.007) (0.073) (0.000) (0.000) (0.000) (0.000) (0.000) -0.329 -0.296 -0.291 -0.205 -0.112 -0.044 0.009 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.060 0.102 0.217 0.227 0.378 (0.000) (0.000) (0.000) (0.000) (0.000) ( MAX AND MIN OF CHARGE DENSITY 1076.5389 0.0001 MAX AND MIN COMPLEX COMPONENT 0.32E-12 -0.40E-12 NUMBER OF UNCONVERGED POTENTIAL COMPONENTS: 2496 LARGEST POTENTIAL DIFFERENCE: 6.48425 WITH KINETIC ENERGY: 0.011417 ITERATION NUMBER 40 : --------------------- BAND ENERGY = -10.5600103688 0.27655552 HXC CORRECTION = 5930.5442803566 -98.52318329 ------------------------------------------------------- KINETIC ENERGY = 468.2727242922 -6.50016038 IONIC ENERGY = -5858.8657839252 96.60713976 NONLOCAL ENERGY = -550.5112310925 8.69275942 HARTREE ENERGY = 2776.4230345094 -87.99687111 EXCHANGE CORRELATION = -95.4491628084 0.67256393 ------------------------------------------------------- ALPHA TERM = 102.2243847506 0.00000000 EWALD TERM = 2636.7574841220 0.00000000 SMEARING CORRECTION = 0.0005115267 0.00128876 MAGNETIC CORRECTION = 0.0000000000 0.00000000 ------------------------------------------------------- NON-VARIATIONAL ETOT = -521.1482943885 11.47607601 TOTAL ENERGY = -521.1480386252 11.47672039 time for potential mixing 1356.08393800258636 1705 SCFLOOP # H*Psi AFTER ITERATION 40 ******************** WARNING: SCFLOOP NOT CONVERGED IN 40 ITERATIONS 1361.58380424976349 SCFLOOP TIME AFTER ITERATION 41 FORCE/STRESS ANALYSIS ********************* FORCES : COORD FORCE (Ry/a.u.) A1 A2 A3 -X- -Y- -Z- 1 12.863 0.000 1.838 -11.2940697023 0.0000000000 0.0000000000 2 20.214 0.000 1.838 -17.8499363113 0.0000000000 0.0000000000 3 27.564 0.000 1.838 -3.0989049172 0.0000000000 0.0000000000 4 34.914 0.000 1.838 6.8201639776 0.0000000000 0.0000000000 5 42.265 0.000 1.838 24.1750733592 0.0000000000 0.0000000000 6 16.538 0.000 5.513 -24.1750733592 0.0000000000 0.0000000000 7 23.889 0.000 5.513 -6.8201639776 0.0000000000 0.0000000000 8 31.239 0.000 5.513 3.0989049172 0.0000000000 0.0000000000 9 38.590 0.000 5.513 17.8499363113 0.0000000000 0.0000000000 10 45.940 0.000 5.513 11.2940697023 0.0000000000 0.0000000000 STRESS : SIGMA * V (Ry) (cartes) -XX- -YY- -ZZ- -XY- -YZ- -ZX- -51.17764452 45.26737634 45.26737634 0.00000000 0.00000000 0.00000000 SIGMA (GPa) -XX- -YY- -ZZ- -XY- -YZ- -ZX- -473.93819 419.20528 419.20528 0.00000 0.00000 0.00000 TOTAL COMPUTING TIME FOR JOB: 1364.07 TOTAL ELAPSED COMPUTING TIME: 1364.94