PARATEC RELEASE 5.1.11b1 Date: 2002/07/23 18:02:58 $ maintained by David Raczkowski dbraczkowski@lbl.gov (510) 495-2990 RUN Tue Dec 24 11:04:41 2002 ON 1 PROCESSOR Lattice information ------------------- atomic positions relative to lattice vectors: Si # 1: 0.000000000000 0.000000000000 0.000000000000 0.20 Si # 2: 0.250000000000 0.250000000000 0.250000000000 0.20 atomic positions in cartesian coordinates: Si # 1: 0.000000000000 0.000000000000 0.000000000000 0.20 Si # 2: 2.537080625040 2.537080625040 2.537080625040 0.20 Cell volume = 261.2900 au. lattice vectors (a.u.) 5.074161250080 5.074161250080 0.000000000000 0.000000000000 5.074161250080 5.074161250080 5.074161250080 0.000000000000 5.074161250080 reciprocal basis (a.u.) 0.619135360261 0.619135360261 -0.619135360261 -0.619135360261 0.619135360261 0.619135360261 0.619135360261 -0.619135360261 0.619135360261 The point group of the crystal is the full cubic group the space group of the crystal is symmorphic Operation number 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Operation number 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 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 0 0 1 -1 -1 -1 1 0 0 0.00000 0.00000 0.00000 C2 3 0 1 0 1 0 0 -1 -1 -1 0.00000 0.00000 0.00000 C2 4 -1 -1 -1 0 0 1 0 1 0 0.00000 0.00000 0.00000 C2 5 0 0 1 1 0 0 0 1 0 0.00000 0.00000 0.00000 C3 6 1 0 0 0 0 1 -1 -1 -1 0.00000 0.00000 0.00000 C3 7 -1 -1 -1 0 1 0 1 0 0 0.00000 0.00000 0.00000 C3 8 0 1 0 -1 -1 -1 0 0 1 0.00000 0.00000 0.00000 C3 9 0 1 0 0 0 1 1 0 0 0.00000 0.00000 0.00000 C3 10 -1 -1 -1 1 0 0 0 0 1 0.00000 0.00000 0.00000 C3 11 1 0 0 -1 -1 -1 0 1 0 0.00000 0.00000 0.00000 C3 12 0 0 1 0 1 0 -1 -1 -1 0.00000 0.00000 0.00000 C3 13 -1 0 0 0 0 -1 0 -1 0 0.25000 0.25000 0.25000 C2 14 0 0 -1 -1 0 0 1 1 1 0.25000 0.25000 0.25000 C4 15 0 -1 0 1 1 1 -1 0 0 0.25000 0.25000 0.25000 C4 16 1 1 1 0 -1 0 0 0 -1 0.25000 0.25000 0.25000 C2 17 0 0 -1 0 -1 0 -1 0 0 0.25000 0.25000 0.25000 C2 18 -1 0 0 1 1 1 0 0 -1 0.25000 0.25000 0.25000 C2 19 1 1 1 -1 0 0 0 -1 0 0.25000 0.25000 0.25000 C4 20 0 -1 0 0 0 -1 1 1 1 0.25000 0.25000 0.25000 C4 21 0 -1 0 -1 0 0 0 0 -1 0.25000 0.25000 0.25000 C2 22 1 1 1 0 0 -1 -1 0 0 0.25000 0.25000 0.25000 C4 23 -1 0 0 0 -1 0 1 1 1 0.25000 0.25000 0.25000 C2 24 0 0 -1 1 1 1 0 -1 0 0.25000 0.25000 0.25000 C4 25 -1 0 0 0 -1 0 0 0 -1 0.25000 0.25000 0.25000 IE 26 0 0 -1 1 1 1 -1 0 0 0.25000 0.25000 0.25000 IC2 27 0 -1 0 -1 0 0 1 1 1 0.25000 0.25000 0.25000 IC2 28 1 1 1 0 0 -1 0 -1 0 0.25000 0.25000 0.25000 IC2 29 0 0 -1 -1 0 0 0 -1 0 0.25000 0.25000 0.25000 IC3 30 -1 0 0 0 0 -1 1 1 1 0.25000 0.25000 0.25000 IC3 31 1 1 1 0 -1 0 -1 0 0 0.25000 0.25000 0.25000 IC3 32 0 -1 0 1 1 1 0 0 -1 0.25000 0.25000 0.25000 IC3 33 0 -1 0 0 0 -1 -1 0 0 0.25000 0.25000 0.25000 IC3 34 1 1 1 -1 0 0 0 0 -1 0.25000 0.25000 0.25000 IC3 35 -1 0 0 1 1 1 0 -1 0 0.25000 0.25000 0.25000 IC3 36 0 0 -1 0 -1 0 1 1 1 0.25000 0.25000 0.25000 IC3 37 1 0 0 0 0 1 0 1 0 0.00000 0.00000 0.00000 IC2 38 0 0 1 1 0 0 -1 -1 -1 0.00000 0.00000 0.00000 IC4 39 0 1 0 -1 -1 -1 1 0 0 0.00000 0.00000 0.00000 IC4 40 -1 -1 -1 0 1 0 0 0 1 0.00000 0.00000 0.00000 IC2 41 0 0 1 0 1 0 1 0 0 0.00000 0.00000 0.00000 IC2 42 1 0 0 -1 -1 -1 0 0 1 0.00000 0.00000 0.00000 IC2 43 -1 -1 -1 1 0 0 0 1 0 0.00000 0.00000 0.00000 IC4 44 0 1 0 0 0 1 -1 -1 -1 0.00000 0.00000 0.00000 IC4 45 0 1 0 1 0 0 0 0 1 0.00000 0.00000 0.00000 IC2 46 -1 -1 -1 0 0 1 1 0 0 0.00000 0.00000 0.00000 IC4 47 1 0 0 0 1 0 -1 -1 -1 0.00000 0.00000 0.00000 IC2 48 0 0 1 -1 -1 -1 0 1 0 0.00000 0.00000 0.00000 IC4 skipping symmetry check! Restoring inversion symmetry... New coordinates: Si # 1: -0.125000000000 -0.125000000000 -0.125000000000 Si # 2: 0.125000000000 0.125000000000 0.125000000000 The point group of the crystal is the full cubic group The space group is non-symmorphic (Or a non-standard origin of coordinates is used) Operation number 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Operation number 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 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 0 0 1 -1 -1 -1 1 0 0 0.00000 0.50000 0.00000 C2 3 0 1 0 1 0 0 -1 -1 -1 0.00000 0.00000 0.50000 C2 4 -1 -1 -1 0 0 1 0 1 0 0.50000 0.00000 0.00000 C2 5 0 0 1 1 0 0 0 1 0 0.00000 0.00000 0.00000 C3 6 1 0 0 0 0 1 -1 -1 -1 0.00000 0.50000 0.00000 C3 7 -1 -1 -1 0 1 0 1 0 0 0.00000 0.00000 0.50000 C3 8 0 1 0 -1 -1 -1 0 0 1 -0.50000 0.00000 0.00000 C3 9 0 1 0 0 0 1 1 0 0 0.00000 0.00000 0.00000 C3 10 -1 -1 -1 1 0 0 0 0 1 0.00000 0.50000 0.00000 C3 11 1 0 0 -1 -1 -1 0 1 0 0.00000 0.00000 0.50000 C3 12 0 0 1 0 1 0 -1 -1 -1 -0.50000 0.00000 0.00000 C3 13 -1 0 0 0 0 -1 0 -1 0 0.00000 0.00000 0.00000 C2 14 0 0 -1 -1 0 0 1 1 1 0.00000 -0.50000 0.00000 C4 15 0 -1 0 1 1 1 -1 0 0 0.00000 0.00000 -0.50000 C4 16 1 1 1 0 -1 0 0 0 -1 -0.50000 0.00000 0.00000 C2 17 0 0 -1 0 -1 0 -1 0 0 0.00000 0.00000 0.00000 C2 18 -1 0 0 1 1 1 0 0 -1 0.00000 0.50000 0.00000 C2 19 1 1 1 -1 0 0 0 -1 0 0.00000 0.00000 0.50000 C4 20 0 -1 0 0 0 -1 1 1 1 -0.50000 0.00000 0.00000 C4 21 0 -1 0 -1 0 0 0 0 -1 0.00000 0.00000 0.00000 C2 22 1 1 1 0 0 -1 -1 0 0 0.00000 0.50000 0.00000 C4 23 -1 0 0 0 -1 0 1 1 1 0.00000 0.00000 -0.50000 C2 24 0 0 -1 1 1 1 0 -1 0 -0.50000 0.00000 0.00000 C4 25 -1 0 0 0 -1 0 0 0 -1 0.00000 0.00000 0.00000 IE 26 0 0 -1 1 1 1 -1 0 0 0.00000 0.50000 0.00000 IC2 27 0 -1 0 -1 0 0 1 1 1 0.00000 0.00000 -0.50000 IC2 28 1 1 1 0 0 -1 0 -1 0 -0.50000 0.00000 0.00000 IC2 29 0 0 -1 -1 0 0 0 -1 0 0.00000 0.00000 0.00000 IC3 30 -1 0 0 0 0 -1 1 1 1 0.00000 0.50000 0.00000 IC3 31 1 1 1 0 -1 0 -1 0 0 0.00000 0.00000 -0.50000 IC3 32 0 -1 0 1 1 1 0 0 -1 -0.50000 0.00000 0.00000 IC3 33 0 -1 0 0 0 -1 -1 0 0 0.00000 0.00000 0.00000 IC3 34 1 1 1 -1 0 0 0 0 -1 0.00000 0.50000 0.00000 IC3 35 -1 0 0 1 1 1 0 -1 0 0.00000 0.00000 -0.50000 IC3 36 0 0 -1 0 -1 0 1 1 1 -0.50000 0.00000 0.00000 IC3 37 1 0 0 0 0 1 0 1 0 0.00000 0.00000 0.00000 IC2 38 0 0 1 1 0 0 -1 -1 -1 0.00000 0.50000 0.00000 IC4 39 0 1 0 -1 -1 -1 1 0 0 0.00000 0.00000 0.50000 IC4 40 -1 -1 -1 0 1 0 0 0 1 -0.50000 0.00000 0.00000 IC2 41 0 0 1 0 1 0 1 0 0 0.00000 0.00000 0.00000 IC2 42 1 0 0 -1 -1 -1 0 0 1 0.00000 0.50000 0.00000 IC2 43 -1 -1 -1 1 0 0 0 1 0 0.00000 0.00000 0.50000 IC4 44 0 1 0 0 0 1 -1 -1 -1 0.50000 0.00000 0.00000 IC4 45 0 1 0 1 0 0 0 0 1 0.00000 0.00000 0.00000 IC2 46 -1 -1 -1 0 0 1 1 0 0 0.00000 0.50000 0.00000 IC4 47 1 0 0 0 1 0 -1 -1 -1 0.00000 0.00000 0.50000 IC2 48 0 0 1 -1 -1 -1 0 1 0 -0.50000 0.00000 0.00000 IC4 skipping symmetry check! EXCHANGE-CORRELATION: CEPERLEY-ALDER ENERGY CUTOFF EMAX = 25.000000 BROYDEN MIXING CUTOFF = 5.000000 ENERGY SUBMATRIX CUTOFF EMAX = 5.000000 POTENTIAL CONVERGENCE CRITERION = 0.100000E-05 SAFETY FOR DIAGONALIZATION = 1.000000 DIAGONALIZATION ACCURACY = 0.100000E-11 DIAGONALIZATION METHOD = Grassmann POTENITAL MIXING METHOD = pulay_kerker GAUSSIAN BROADENING SMEARING PARAMETER [eV] = 0.050000 OPTIMIZING STARTING GUESS IN NMR CALCULATION OPTIMIZING CGSOLVEGUESS IN NMR CALCULATION ================ JOB: SELF-CONSISTENT FIELD ===================== SIZE OF POTENTIAL GSPACE = 4477 WITH FFT GRID 24 24 24 POTENTIALS : ------------ USING an FHI pseudopotential 2.00 2.00 0.00 atomic occupations vql0= 55.6688692537315148 Nonlocal potential: ------------------ Number of projectors: 16 NORMALIZED EWALD ENERGY = -108.59104396 EWALD ANALYSIS ************** 1/3 ENERGY : ENERGY (RY) *V (RY*A.U.) -16.9858158735 -108.591043958 FORCES(CARTESIAN) : N COORD FORCE (RY/A.U.) A1 A2 A3 -X- -Y- -Z- 1 -0.125-0.125-0.125 0.000000 0.000000 0.000000 2 0.125 0.125 0.125 0.000000 0.000000 0.000000 STRESS(CARTESIAN) : SIGMA * V (RY) -XX- -YY- -ZZ- -XY- -YZ- -ZX- -5.661939 -5.661939 -5.661939 0.000000 0.000000 0.000000 K POINT GENERATION: ------------------ 10 K POINTS GENERATED BY PROGRAM FROM PARAMETERS : N = 4 4 4 S = 0.50 0.50 0.50 NB = 4 I W RK RKCAR EKIN 1 0.0312500 0.1250 0.1250 0.1250 0.077 0.077 0.077 0.018 2 0.0937500 0.1250 0.1250 0.3750 0.232 -0.077 0.232 0.114 3 0.0937500 0.1250 0.1250 0.6250 0.232 -0.387 0.232 0.258 4 0.0937500 0.1250 0.1250 0.8750 0.077 -0.232 0.077 0.066 5 0.0937500 0.1250 0.3750 0.3750 0.077 0.077 0.387 0.162 6 0.1875000 0.1250 0.3750 0.6250 0.232 -0.077 0.542 0.353 7 0.1875000 0.1250 0.3750 0.8750 -0.232 0.387 0.077 0.210 8 0.0937500 0.1250 0.6250 0.6250 0.077 0.077 0.697 0.497 9 0.0312500 0.3750 0.3750 0.3750 0.232 0.232 0.232 0.162 10 0.0937500 0.3750 0.3750 0.6250 0.387 0.077 0.387 0.305 HAMILTON MATRIX DIMENSIONS: --------------------------- K-POINT DIMENSION 1 0.1250 0.1250 0.1250 540 2 0.1250 0.1250 0.3750 553 3 0.1250 0.1250 0.6250 556 4 0.1250 0.1250 0.8750 554 5 0.1250 0.3750 0.3750 553 6 0.1250 0.3750 0.6250 550 7 0.1250 0.3750 0.8750 554 8 0.1250 0.6250 0.6250 554 9 0.3750 0.3750 0.3750 550 10 0.3750 0.3750 0.6250 547 SCREENING : ----------- MAX AND MIN OF CHARGE DENSITY 17.3294 1.7762 MAX AND MIN COMPLEX COMPONENT 0.0 0.0 -------------------- BEGIN OF SELF-CONSISTENT LOOP -------------------- 2.43033826351165771 SCFLOOP TIME BEFORE ITERATION 1 MAX AND MIN OF POTENTIAL 5.1239 -1.6751 MAX AND MIN COMPLEX COMPONENT 0.0 0.0 MEMORY USAGE: --------------------------- STRUCTURE Mb/proc = est. executable size = 12.000000 FFT structure = 1.265625 pot decl read_pseudo = 0.546509 pot_gspace = 0.632446 vout = 0.068314 k_gspace = 0.462341 wavefunction- all k = 0.741577 mixing in scfloop = 2.869171 k-space NON-local = 0.134033 + start guess memory glist-to map vloc = 0.062500 dense ham = 0.062500 vnlsub map Vnon-loc = 0.031250 or + diagonalization memory wf copy in CG = 0.370789 occupied space in CG = 0.002472 Estimated total memory usage: 19.093 MBytes / proc after 4 iter., residual error = 0.887219E-03 after 4 iter., residual error = 0.160640E-02 after 4 iter., residual error = 0.114113E-02 after 4 iter., residual error = 0.164430E-02 after 4 iter., residual error = 0.120134E-02 after 4 iter., residual error = 0.533146E-03 after 4 iter., residual error = 0.995413E-03 after 4 iter., residual error = 0.810009E-03 after 4 iter., residual error = 0.103776E-02 after 4 iter., residual error = 0.860004E-03 The Fermi level (includes vxc(0)) is -0.00419665 Ry vxc0(1)= -0.69326762 Ry k-point: 1 -0.868 -0.115 -0.022 -0.022 (1.000) (1.000) (1.000) (1.000) ( k-point: 2 -0.791 -0.338 -0.166 -0.057 (1.000) (1.000) (1.000) (1.000) ( k-point: 3 -0.704 -0.494 -0.164 -0.113 (1.000) (1.000) (1.000) (1.000) ( k-point: 4 -0.828 -0.235 -0.095 -0.089 (1.000) (1.000) (1.000) (1.000) ( k-point: 5 -0.750 -0.363 -0.192 -0.159 (1.000) (1.000) (1.000) (1.000) ( k-point: 6 -0.626 -0.510 -0.293 -0.213 (1.000) (1.000) (1.000) (1.000) ( k-point: 7 -0.719 -0.429 -0.239 -0.139 (1.000) (1.000) (1.000) (1.000) ( k-point: 8 -0.639 -0.503 -0.248 -0.194 (1.000) (1.000) (1.000) (1.000) ( k-point: 9 -0.758 -0.435 -0.079 -0.079 (1.000) (1.000) (1.000) (1.000) ( k-point: 10 -0.667 -0.488 -0.288 -0.136 (1.000) (1.000) (1.000) (1.000) ( MAX AND MIN OF CHARGE DENSITY 24.0220 0.8225 MAX AND MIN COMPLEX COMPONENT 0.28E-14 -0.33E-14 NUMBER OF UNCONVERGED POTENTIAL COMPONENTS: 3964 LARGEST POTENTIAL DIFFERENCE: 0.150335E-01 WITH KINETIC ENERGY: 1.149986 ITERATION NUMBER 1 : --------------------- BAND ENERGY = 2.5780157134 0.00000000 HXC CORRECTION = 1.1777476621 0.00000000 ------------------------------------------------------- KINETIC ENERGY = 6.3127200054 0.00000000 IONIC ENERGY = -4.4257389085 0.00000000 NONLOCAL ENERGY = -0.4867130456 0.00000000 HARTREE ENERGY = 1.1768901613 0.00000000 EXCHANGE CORRELATION = -4.8696615792 0.00000000 ------------------------------------------------------- ALPHA TERM = 3.4088633628 0.00000000 EWALD TERM = -16.9858158735 0.00000000 SMEARING CORRECTION = 0.0000000000 0.00000000 MAGNETIC CORRECTION = 0.0000000000 0.00000000 ------------------------------------------------------- NON-VARIATIONAL ETOT = -15.8694558773 0.00000000 TOTAL ENERGY = -15.8694558773 0.00000000 time for potential mixing 1.54366719722747803 60 SCFLOOP # H*Psi AFTER ITERATION 1 3.97270166873931885 SCFLOOP TIME BEFORE ITERATION 2 MAX AND MIN OF POTENTIAL 5.1380 -1.6684 MAX AND MIN COMPLEX COMPONENT 0.11E-15 -0.11E-15 after 3 iter., residual error = 0.110122E-04 after 3 iter., residual error = 0.342533E-05 after 3 iter., residual error = 0.246785E-05 after 3 iter., residual error = 0.856205E-05 after 3 iter., residual error = 0.289842E-05 after 3 iter., residual error = 0.147242E-05 after 3 iter., residual error = 0.240148E-05 after 3 iter., residual error = 0.163736E-05 after 3 iter., residual error = 0.102522E-04 after 3 iter., residual error = 0.255888E-05 The Fermi level (includes vxc(0)) is 0.01550638 Ry vxc0(1)= -0.67634023 Ry k-point: 1 -0.850 -0.096 -0.002 -0.002 (1.000) (1.000) (1.000) (1.000) ( k-point: 2 -0.772 -0.319 -0.147 -0.037 (1.000) (1.000) (1.000) (1.000) ( k-point: 3 -0.685 -0.476 -0.145 -0.094 (1.000) (1.000) (1.000) (1.000) ( k-point: 4 -0.810 -0.216 -0.075 -0.070 (1.000) (1.000) (1.000) (1.000) ( k-point: 5 -0.732 -0.343 -0.173 -0.140 (1.000) (1.000) (1.000) (1.000) ( k-point: 6 -0.607 -0.491 -0.275 -0.194 (1.000) (1.000) (1.000) (1.000) ( k-point: 7 -0.700 -0.409 -0.221 -0.120 (1.000) (1.000) (1.000) (1.000) ( k-point: 8 -0.620 -0.483 -0.229 -0.175 (1.000) (1.000) (1.000) (1.000) ( k-point: 9 -0.739 -0.416 -0.060 -0.060 (1.000) (1.000) (1.000) (1.000) ( k-point: 10 -0.648 -0.469 -0.270 -0.117 (1.000) (1.000) (1.000) (1.000) ( MAX AND MIN OF CHARGE DENSITY 23.9514 0.8373 MAX AND MIN COMPLEX COMPONENT 0.27E-14 -0.28E-14 NUMBER OF UNCONVERGED POTENTIAL COMPONENTS: 3964 LARGEST POTENTIAL DIFFERENCE: 0.134823E-01 WITH KINETIC ENERGY: 1.149986 ITERATION NUMBER 2 : --------------------- BAND ENERGY = 2.5945782507 0.01656254 HXC CORRECTION = 1.1871267209 0.00937906 ------------------------------------------------------- KINETIC ENERGY = 6.2947304460 -0.01798956 IONIC ENERGY = -4.4061630058 0.01957590 NONLOCAL ENERGY = -0.4811159104 0.00559714 HARTREE ENERGY = 1.1634056682 -0.01348449 EXCHANGE CORRELATION = -4.8649441886 0.00471739 ------------------------------------------------------- ALPHA TERM = 3.4088633628 0.00000000 EWALD TERM = -16.9858158735 0.00000000 SMEARING CORRECTION = 0.0000000000 0.00000000 MAGNETIC CORRECTION = 0.0000000000 0.00000000 ------------------------------------------------------- NON-VARIATIONAL ETOT = -15.8710395014 -0.00158362 TOTAL ENERGY = -15.8710395014 -0.00158362 time for potential mixing 2.15985906124114990 100 SCFLOOP # H*Psi AFTER ITERATION 2 4.58888924121856689 SCFLOOP TIME BEFORE ITERATION 3 MAX AND MIN OF POTENTIAL 5.2591 -1.6107 MAX AND MIN COMPLEX COMPONENT 0.16E-15 -0.15E-15 after 3 iter., residual error = 0.119148E-03 after 3 iter., residual error = 0.104498E-03 after 3 iter., residual error = 0.754760E-04 after 3 iter., residual error = 0.109277E-03 after 3 iter., residual error = 0.707025E-04 after 3 iter., residual error = 0.662328E-04 after 3 iter., residual error = 0.918058E-04 after 3 iter., residual error = 0.616532E-04 after 3 iter., residual error = 0.747488E-04 after 3 iter., residual error = 0.617105E-04 The Fermi level (includes vxc(0)) is 0.03921644 Ry vxc0(1)= -0.67688808 Ry k-point: 1 -0.835 -0.075 0.022 0.022 (1.000) (1.000) (1.000) (1.000) ( k-point: 2 -0.756 -0.301 -0.131 -0.014 (1.000) (1.000) (1.000) (1.000) ( k-point: 3 -0.666 -0.463 -0.128 -0.074 (1.000) (1.000) (1.000) (1.000) ( k-point: 4 -0.794 -0.195 -0.056 -0.050 (1.000) (1.000) (1.000) (1.000) ( k-point: 5 -0.715 -0.322 -0.159 -0.123 (1.000) (1.000) (1.000) (1.000) ( k-point: 6 -0.587 -0.471 -0.266 -0.182 (1.000) (1.000) (1.000) (1.000) ( k-point: 7 -0.682 -0.391 -0.208 -0.103 (1.000) (1.000) (1.000) (1.000) ( k-point: 8 -0.602 -0.463 -0.218 -0.159 (1.000) (1.000) (1.000) (1.000) ( k-point: 9 -0.722 -0.402 -0.038 -0.038 (1.000) (1.000) (1.000) (1.000) ( k-point: 10 -0.628 -0.452 -0.260 -0.099 (1.000) (1.000) (1.000) (1.000) ( MAX AND MIN OF CHARGE DENSITY 22.8330 0.9455 MAX AND MIN COMPLEX COMPONENT 0.26E-14 -0.28E-14 NUMBER OF UNCONVERGED POTENTIAL COMPONENTS: 1144 LARGEST POTENTIAL DIFFERENCE: 0.904597E-03 WITH KINETIC ENERGY: 1.149986 ITERATION NUMBER 3 : --------------------- BAND ENERGY = 2.7348033677 0.14022512 HXC CORRECTION = 1.2739897107 0.08686299 ------------------------------------------------------- KINETIC ENERGY = 6.1738032172 -0.12092723 IONIC ENERGY = -4.2518948870 0.15426812 NONLOCAL ENERGY = -0.4610946733 0.02002124 HARTREE ENERGY = 1.0704055657 -0.09300010 EXCHANGE CORRELATION = -4.8301562510 0.03478794 ------------------------------------------------------- ALPHA TERM = 3.4088633628 0.00000000 EWALD TERM = -16.9858158735 0.00000000 SMEARING CORRECTION = 0.0000000000 0.00000000 MAGNETIC CORRECTION = 0.0000000000 0.00000000 ------------------------------------------------------- NON-VARIATIONAL ETOT = -15.8758895392 -0.00485004 TOTAL ENERGY = -15.8758895392 -0.00485004 time for potential mixing 2.77537989616394043 140 SCFLOOP # H*Psi AFTER ITERATION 3 5.20441031455993652 SCFLOOP TIME BEFORE ITERATION 4 MAX AND MIN OF POTENTIAL 5.2705 -1.6061 MAX AND MIN COMPLEX COMPONENT 0.19E-15 -0.20E-15 after 3 iter., residual error = 0.102096E-04 after 3 iter., residual error = 0.422120E-05 after 3 iter., residual error = 0.228869E-05 after 3 iter., residual error = 0.627554E-05 after 3 iter., residual error = 0.246699E-05 after 3 iter., residual error = 0.142905E-05 after 3 iter., residual error = 0.274590E-05 after 3 iter., residual error = 0.141358E-05 after 3 iter., residual error = 0.255642E-05 after 3 iter., residual error = 0.889443E-06 The Fermi level (includes vxc(0)) is 0.03789008 Ry vxc0(1)= -0.68051281 Ry k-point: 1 -0.837 -0.077 0.020 0.020 (1.000) (1.000) (1.000) (1.000) ( k-point: 2 -0.758 -0.303 -0.133 -0.016 (1.000) (1.000) (1.000) (1.000) ( k-point: 3 -0.668 -0.465 -0.130 -0.076 (1.000) (1.000) (1.000) (1.000) ( k-point: 4 -0.796 -0.197 -0.058 -0.051 (1.000) (1.000) (1.000) (1.000) ( k-point: 5 -0.717 -0.323 -0.161 -0.125 (1.000) (1.000) (1.000) (1.000) ( k-point: 6 -0.589 -0.473 -0.269 -0.184 (1.000) (1.000) (1.000) (1.000) ( k-point: 7 -0.684 -0.393 -0.210 -0.105 (1.000) (1.000) (1.000) (1.000) ( k-point: 8 -0.603 -0.464 -0.220 -0.161 (1.000) (1.000) (1.000) (1.000) ( k-point: 9 -0.724 -0.404 -0.039 -0.039 (1.000) (1.000) (1.000) (1.000) ( k-point: 10 -0.630 -0.453 -0.262 -0.101 (1.000) (1.000) (1.000) (1.000) ( MAX AND MIN OF CHARGE DENSITY 22.7268 0.9570 MAX AND MIN COMPLEX COMPONENT 0.28E-14 -0.32E-14 NUMBER OF UNCONVERGED POTENTIAL COMPONENTS: 1724 LARGEST POTENTIAL DIFFERENCE: 0.367397E-03 WITH KINETIC ENERGY: 3.066629 ITERATION NUMBER 4 : --------------------- BAND ENERGY = 2.7482102054 0.01340684 HXC CORRECTION = 1.2822948281 0.00830512 ------------------------------------------------------- KINETIC ENERGY = 6.1636203909 -0.01018283 IONIC ENERGY = -4.2370611414 0.01483375 NONLOCAL ENERGY = -0.4606438722 0.00045080 HARTREE ENERGY = 1.0619719807 -0.00843358 EXCHANGE CORRELATION = -4.8268751181 0.00328113 ------------------------------------------------------- ALPHA TERM = 3.4088633628 0.00000000 EWALD TERM = -16.9858158735 0.00000000 SMEARING CORRECTION = 0.0000000000 0.00000000 MAGNETIC CORRECTION = 0.0000000000 0.00000000 ------------------------------------------------------- NON-VARIATIONAL ETOT = -15.8759402709 -0.00005073 TOTAL ENERGY = -15.8759402709 -0.00005073 time for potential mixing 3.39082574844360352 180 SCFLOOP # H*Psi AFTER ITERATION 4 5.81985569000244141 SCFLOOP TIME BEFORE ITERATION 5 MAX AND MIN OF POTENTIAL 5.2648 -1.6105 MAX AND MIN COMPLEX COMPONENT 0.32E-15 -0.37E-15 after 3 iter., residual error = 0.712633E-06 after 3 iter., residual error = 0.194919E-06 after 3 iter., residual error = 0.180372E-06 after 3 iter., residual error = 0.744192E-06 after 3 iter., residual error = 0.256463E-06 after 3 iter., residual error = 0.123433E-06 after 3 iter., residual error = 0.143012E-06 after 3 iter., residual error = 0.179502E-06 after 3 iter., residual error = 0.261320E-06 after 3 iter., residual error = 0.923095E-07 The Fermi level (includes vxc(0)) is 0.03680204 Ry vxc0(1)= -0.68086003 Ry k-point: 1 -0.838 -0.078 0.019 0.019 (1.000) (1.000) (1.000) (1.000) ( k-point: 2 -0.758 -0.304 -0.134 -0.017 (1.000) (1.000) (1.000) (1.000) ( k-point: 3 -0.669 -0.466 -0.130 -0.077 (1.000) (1.000) (1.000) (1.000) ( k-point: 4 -0.797 -0.198 -0.059 -0.052 (1.000) (1.000) (1.000) (1.000) ( k-point: 5 -0.718 -0.324 -0.162 -0.126 (1.000) (1.000) (1.000) (1.000) ( k-point: 6 -0.590 -0.473 -0.269 -0.184 (1.000) (1.000) (1.000) (1.000) ( k-point: 7 -0.685 -0.394 -0.211 -0.105 (1.000) (1.000) (1.000) (1.000) ( k-point: 8 -0.604 -0.465 -0.221 -0.162 (1.000) (1.000) (1.000) (1.000) ( k-point: 9 -0.724 -0.405 -0.040 -0.040 (1.000) (1.000) (1.000) (1.000) ( k-point: 10 -0.631 -0.454 -0.263 -0.101 (1.000) (1.000) (1.000) (1.000) ( MAX AND MIN OF CHARGE DENSITY 22.7898 0.9588 MAX AND MIN COMPLEX COMPONENT 0.26E-14 -0.30E-14 NUMBER OF UNCONVERGED POTENTIAL COMPONENTS: 380 LARGEST POTENTIAL DIFFERENCE: 0.456260E-04 WITH KINETIC ENERGY: 1.149986 ITERATION NUMBER 5 : --------------------- BAND ENERGY = 2.7452324529 -0.00297775 HXC CORRECTION = 1.2812347933 -0.00106003 ------------------------------------------------------- KINETIC ENERGY = 6.1674868518 0.00386646 IONIC ENERGY = -4.2417265289 -0.00466539 NONLOCAL ENERGY = -0.4617626634 -0.00111879 HARTREE ENERGY = 1.0648964488 0.00292447 EXCHANGE CORRELATION = -4.8278952540 -0.00102014 ------------------------------------------------------- ALPHA TERM = 3.4088633628 0.00000000 EWALD TERM = -16.9858158735 0.00000000 SMEARING CORRECTION = 0.0000000000 0.00000000 MAGNETIC CORRECTION = 0.0000000000 0.00000000 ------------------------------------------------------- NON-VARIATIONAL ETOT = -15.8759536564 -0.00001339 TOTAL ENERGY = -15.8759536564 -0.00001339 time for potential mixing 4.00677216053009033 220 SCFLOOP # H*Psi AFTER ITERATION 5 6.43580222129821777 SCFLOOP TIME BEFORE ITERATION 6 MAX AND MIN OF POTENTIAL 5.2643 -1.6106 MAX AND MIN COMPLEX COMPONENT 0.21E-15 -0.21E-15 after 4 iter., residual error = 0.314848E-07 after 3 iter., residual error = 0.803566E-08 after 3 iter., residual error = 0.677186E-08 after 4 iter., residual error = 0.212016E-07 after 3 iter., residual error = 0.109680E-07 after 3 iter., residual error = 0.348789E-08 after 3 iter., residual error = 0.484214E-08 after 3 iter., residual error = 0.438314E-08 after 3 iter., residual error = 0.122762E-07 after 3 iter., residual error = 0.192096E-08 The Fermi level (includes vxc(0)) is 0.03678276 Ry vxc0(1)= -0.68078487 Ry k-point: 1 -0.838 -0.078 0.019 0.019 (1.000) (1.000) (1.000) (1.000) ( k-point: 2 -0.758 -0.304 -0.134 -0.017 (1.000) (1.000) (1.000) (1.000) ( k-point: 3 -0.669 -0.466 -0.130 -0.077 (1.000) (1.000) (1.000) (1.000) ( k-point: 4 -0.797 -0.198 -0.059 -0.052 (1.000) (1.000) (1.000) (1.000) ( k-point: 5 -0.718 -0.324 -0.162 -0.126 (1.000) (1.000) (1.000) (1.000) ( k-point: 6 -0.590 -0.473 -0.269 -0.184 (1.000) (1.000) (1.000) (1.000) ( k-point: 7 -0.685 -0.394 -0.211 -0.105 (1.000) (1.000) (1.000) (1.000) ( k-point: 8 -0.604 -0.465 -0.221 -0.162 (1.000) (1.000) (1.000) (1.000) ( k-point: 9 -0.724 -0.405 -0.040 -0.040 (1.000) (1.000) (1.000) (1.000) ( k-point: 10 -0.631 -0.454 -0.263 -0.101 (1.000) (1.000) (1.000) (1.000) ( MAX AND MIN OF CHARGE DENSITY 22.7890 0.9588 MAX AND MIN COMPLEX COMPONENT 0.27E-14 -0.31E-14 NUMBER OF UNCONVERGED POTENTIAL COMPONENTS: 314 LARGEST POTENTIAL DIFFERENCE: 0.718403E-05 WITH KINETIC ENERGY: 7.283243 ITERATION NUMBER 6 : --------------------- BAND ENERGY = 2.7446447330 -0.00058772 HXC CORRECTION = 1.2806955246 -0.00053927 ------------------------------------------------------- KINETIC ENERGY = 6.1675370764 0.00005022 IONIC ENERGY = -4.2418681516 -0.00014162 NONLOCAL ENERGY = -0.4617197165 0.00004295 HARTREE ENERGY = 1.0649734053 0.00007696 EXCHANGE CORRELATION = -4.8279240338 -0.00002878 ------------------------------------------------------- ALPHA TERM = 3.4088633628 0.00000000 EWALD TERM = -16.9858158735 0.00000000 SMEARING CORRECTION = 0.0000000000 0.00000000 MAGNETIC CORRECTION = 0.0000000000 0.00000000 ------------------------------------------------------- NON-VARIATIONAL ETOT = -15.8759539308 -0.00000027 TOTAL ENERGY = -15.8759539308 -0.00000027 time for potential mixing 4.64740872383117676 262 SCFLOOP # H*Psi AFTER ITERATION 6 7.07643985748291016 SCFLOOP TIME BEFORE ITERATION 7 MAX AND MIN OF POTENTIAL 5.2629 -1.6109 MAX AND MIN COMPLEX COMPONENT 0.28E-15 -0.33E-15 after 3 iter., residual error = 0.668064E-08 after 3 iter., residual error = 0.607502E-08 after 3 iter., residual error = 0.338796E-08 after 3 iter., residual error = 0.397990E-08 after 3 iter., residual error = 0.378405E-08 after 3 iter., residual error = 0.291138E-08 after 3 iter., residual error = 0.421044E-08 after 3 iter., residual error = 0.261251E-08 after 3 iter., residual error = 0.279887E-08 after 3 iter., residual error = 0.364480E-08 The Fermi level (includes vxc(0)) is 0.03660551 Ry vxc0(1)= -0.68078124 Ry k-point: 1 -0.838 -0.078 0.019 0.019 (1.000) (1.000) (1.000) (1.000) ( k-point: 2 -0.759 -0.304 -0.134 -0.017 (1.000) (1.000) (1.000) (1.000) ( k-point: 3 -0.669 -0.466 -0.130 -0.077 (1.000) (1.000) (1.000) (1.000) ( k-point: 4 -0.797 -0.198 -0.059 -0.052 (1.000) (1.000) (1.000) (1.000) ( k-point: 5 -0.718 -0.324 -0.162 -0.126 (1.000) (1.000) (1.000) (1.000) ( k-point: 6 -0.590 -0.474 -0.269 -0.185 (1.000) (1.000) (1.000) (1.000) ( k-point: 7 -0.685 -0.394 -0.211 -0.105 (1.000) (1.000) (1.000) (1.000) ( k-point: 8 -0.604 -0.465 -0.221 -0.162 (1.000) (1.000) (1.000) (1.000) ( k-point: 9 -0.725 -0.405 -0.041 -0.041 (1.000) (1.000) (1.000) (1.000) ( k-point: 10 -0.631 -0.454 -0.263 -0.101 (1.000) (1.000) (1.000) (1.000) ( MAX AND MIN OF CHARGE DENSITY 22.7966 0.9581 MAX AND MIN COMPLEX COMPONENT 0.27E-14 -0.27E-14 NUMBER OF UNCONVERGED POTENTIAL COMPONENTS: 456 LARGEST POTENTIAL DIFFERENCE: 0.936222E-04 WITH KINETIC ENERGY: 1.149986 ITERATION NUMBER 7 : --------------------- BAND ENERGY = 2.7435952268 -0.00104951 HXC CORRECTION = 1.2800766446 -0.00061888 ------------------------------------------------------- KINETIC ENERGY = 6.1684291413 0.00089206 IONIC ENERGY = -4.2430559133 -0.00118776 NONLOCAL ENERGY = -0.4618546458 -0.00013493 HARTREE ENERGY = 1.0656601873 0.00068678 EXCHANGE CORRELATION = -4.8281799345 -0.00025590 ------------------------------------------------------- ALPHA TERM = 3.4088633628 0.00000000 EWALD TERM = -16.9858158735 0.00000000 SMEARING CORRECTION = 0.0000000000 0.00000000 MAGNETIC CORRECTION = 0.0000000000 0.00000000 ------------------------------------------------------- NON-VARIATIONAL ETOT = -15.8759536756 0.00000026 TOTAL ENERGY = -15.8759536756 0.00000026 time for potential mixing 5.26608765125274658 302 SCFLOOP # H*Psi AFTER ITERATION 7 7.69511830806732178 SCFLOOP TIME BEFORE ITERATION 8 MAX AND MIN OF POTENTIAL 5.2639 -1.6104 MAX AND MIN COMPLEX COMPONENT 0.20E-15 -0.29E-15 after 3 iter., residual error = 0.319451E-08 after 3 iter., residual error = 0.508690E-08 after 3 iter., residual error = 0.372351E-08 after 3 iter., residual error = 0.563613E-08 after 3 iter., residual error = 0.405619E-08 after 3 iter., residual error = 0.353448E-08 after 3 iter., residual error = 0.446521E-08 after 3 iter., residual error = 0.317805E-08 after 3 iter., residual error = 0.395108E-08 after 3 iter., residual error = 0.337964E-08 The Fermi level (includes vxc(0)) is 0.03682091 Ry vxc0(1)= -0.68075487 Ry k-point: 1 -0.838 -0.078 0.019 0.019 (1.000) (1.000) (1.000) (1.000) ( k-point: 2 -0.758 -0.304 -0.134 -0.017 (1.000) (1.000) (1.000) (1.000) ( k-point: 3 -0.669 -0.466 -0.130 -0.077 (1.000) (1.000) (1.000) (1.000) ( k-point: 4 -0.797 -0.198 -0.059 -0.052 (1.000) (1.000) (1.000) (1.000) ( k-point: 5 -0.718 -0.324 -0.162 -0.126 (1.000) (1.000) (1.000) (1.000) ( k-point: 6 -0.590 -0.473 -0.269 -0.184 (1.000) (1.000) (1.000) (1.000) ( k-point: 7 -0.685 -0.394 -0.211 -0.105 (1.000) (1.000) (1.000) (1.000) ( k-point: 8 -0.604 -0.465 -0.221 -0.162 (1.000) (1.000) (1.000) (1.000) ( k-point: 9 -0.724 -0.405 -0.040 -0.040 (1.000) (1.000) (1.000) (1.000) ( k-point: 10 -0.631 -0.454 -0.263 -0.101 (1.000) (1.000) (1.000) (1.000) ( MAX AND MIN OF CHARGE DENSITY 22.7877 0.9590 MAX AND MIN COMPLEX COMPONENT 0.26E-14 -0.30E-14 NUMBER OF UNCONVERGED POTENTIAL COMPONENTS: 8 LARGEST POTENTIAL DIFFERENCE: 0.560866E-05 WITH KINETIC ENERGY: 1.149986 ITERATION NUMBER 8 : --------------------- BAND ENERGY = 2.7446676210 0.00107239 HXC CORRECTION = 1.2806894400 0.00061280 ------------------------------------------------------- KINETIC ENERGY = 6.1674770942 -0.00095205 IONIC ENERGY = -4.2418113474 0.00124457 NONLOCAL ENERGY = -0.4616875657 0.00016708 HARTREE ENERGY = 1.0649289184 -0.00073127 EXCHANGE CORRELATION = -4.8279085284 0.00027141 ------------------------------------------------------- ALPHA TERM = 3.4088633628 0.00000000 EWALD TERM = -16.9858158735 0.00000000 SMEARING CORRECTION = 0.0000000000 0.00000000 MAGNETIC CORRECTION = 0.0000000000 0.00000000 ------------------------------------------------------- NON-VARIATIONAL ETOT = -15.8759539396 -0.00000026 TOTAL ENERGY = -15.8759539396 -0.00000026 time for potential mixing 5.88249635696411133 342 SCFLOOP # H*Psi AFTER ITERATION 8 8.31152749061584473 SCFLOOP TIME BEFORE ITERATION 9 MAX AND MIN OF POTENTIAL 5.2640 -1.6104 MAX AND MIN COMPLEX COMPONENT 0.21E-15 -0.27E-15 after 4 iter., residual error = 0.140402E-09 after 3 iter., residual error = 0.113813E-09 after 3 iter., residual error = 0.996349E-10 after 3 iter., residual error = 0.274108E-09 after 3 iter., residual error = 0.976634E-10 after 3 iter., residual error = 0.345552E-10 after 3 iter., residual error = 0.868690E-10 after 3 iter., residual error = 0.354742E-10 after 3 iter., residual error = 0.105543E-09 after 3 iter., residual error = 0.341197E-10 The Fermi level (includes vxc(0)) is 0.03679165 Ry vxc0(1)= -0.68078272 Ry k-point: 1 -0.838 -0.078 0.019 0.019 (1.000) (1.000) (1.000) (1.000) ( k-point: 2 -0.758 -0.304 -0.134 -0.017 (1.000) (1.000) (1.000) (1.000) ( k-point: 3 -0.669 -0.466 -0.130 -0.077 (1.000) (1.000) (1.000) (1.000) ( k-point: 4 -0.797 -0.198 -0.059 -0.052 (1.000) (1.000) (1.000) (1.000) ( k-point: 5 -0.718 -0.324 -0.162 -0.126 (1.000) (1.000) (1.000) (1.000) ( k-point: 6 -0.590 -0.473 -0.269 -0.184 (1.000) (1.000) (1.000) (1.000) ( k-point: 7 -0.685 -0.394 -0.211 -0.105 (1.000) (1.000) (1.000) (1.000) ( k-point: 8 -0.604 -0.465 -0.221 -0.162 (1.000) (1.000) (1.000) (1.000) ( k-point: 9 -0.724 -0.405 -0.040 -0.040 (1.000) (1.000) (1.000) (1.000) ( k-point: 10 -0.631 -0.454 -0.263 -0.101 (1.000) (1.000) (1.000) (1.000) ( MAX AND MIN OF CHARGE DENSITY 22.7874 0.9590 MAX AND MIN COMPLEX COMPONENT 0.28E-14 -0.30E-14 NUMBER OF UNCONVERGED POTENTIAL COMPONENTS: 28 LARGEST POTENTIAL DIFFERENCE: 0.485893E-05 WITH KINETIC ENERGY: 1.149986 ITERATION NUMBER 9 : --------------------- BAND ENERGY = 2.7446557151 -0.00001191 HXC CORRECTION = 1.2806746080 -0.00001483 ------------------------------------------------------- KINETIC ENERGY = 6.1674772066 0.00000011 IONIC ENERGY = -4.2418018907 0.00000946 NONLOCAL ENERGY = -0.4616942087 -0.00000664 HARTREE ENERGY = 1.0649229906 -0.00000593 EXCHANGE CORRELATION = -4.8279055289 0.00000300 ------------------------------------------------------- ALPHA TERM = 3.4088633628 0.00000000 EWALD TERM = -16.9858158735 0.00000000 SMEARING CORRECTION = 0.0000000000 0.00000000 MAGNETIC CORRECTION = 0.0000000000 0.00000000 ------------------------------------------------------- NON-VARIATIONAL ETOT = -15.8759539418 0.00000000 TOTAL ENERGY = -15.8759539418 0.00000000 time for potential mixing 6.51204693317413330 383 SCFLOOP # H*Psi AFTER ITERATION 9 8.94108116626739502 SCFLOOP TIME BEFORE ITERATION 10 MAX AND MIN OF POTENTIAL 5.2639 -1.6105 MAX AND MIN COMPLEX COMPONENT 0.21E-15 -0.26E-15 after 3 iter., residual error = 0.278309E-10 after 3 iter., residual error = 0.147149E-10 after 3 iter., residual error = 0.139184E-10 after 3 iter., residual error = 0.315262E-10 after 3 iter., residual error = 0.126765E-10 after 3 iter., residual error = 0.629923E-11 after 3 iter., residual error = 0.111170E-10 after 3 iter., residual error = 0.686253E-11 after 3 iter., residual error = 0.179384E-10 after 3 iter., residual error = 0.114273E-10 The Fermi level (includes vxc(0)) is 0.03678117 Ry vxc0(1)= -0.68078294 Ry k-point: 1 -0.838 -0.078 0.019 0.019 (1.000) (1.000) (1.000) (1.000) ( k-point: 2 -0.758 -0.304 -0.134 -0.017 (1.000) (1.000) (1.000) (1.000) ( k-point: 3 -0.669 -0.466 -0.130 -0.077 (1.000) (1.000) (1.000) (1.000) ( k-point: 4 -0.797 -0.198 -0.059 -0.052 (1.000) (1.000) (1.000) (1.000) ( k-point: 5 -0.718 -0.324 -0.162 -0.126 (1.000) (1.000) (1.000) (1.000) ( k-point: 6 -0.590 -0.473 -0.269 -0.184 (1.000) (1.000) (1.000) (1.000) ( k-point: 7 -0.685 -0.394 -0.211 -0.105 (1.000) (1.000) (1.000) (1.000) ( k-point: 8 -0.604 -0.465 -0.221 -0.162 (1.000) (1.000) (1.000) (1.000) ( k-point: 9 -0.724 -0.405 -0.040 -0.040 (1.000) (1.000) (1.000) (1.000) ( k-point: 10 -0.631 -0.454 -0.263 -0.101 (1.000) (1.000) (1.000) (1.000) ( MAX AND MIN OF CHARGE DENSITY 22.7879 0.9590 MAX AND MIN COMPLEX COMPONENT 0.29E-14 -0.37E-14 NUMBER OF UNCONVERGED POTENTIAL COMPONENTS: 0 LARGEST POTENTIAL DIFFERENCE: 0.148995E-06 WITH KINETIC ENERGY: 1.149986 ITERATION NUMBER 10 : --------------------- BAND ENERGY = 2.7445994457 -0.00005627 HXC CORRECTION = 1.2806408540 -0.00003375 ------------------------------------------------------- KINETIC ENERGY = 6.1675233341 0.00004613 IONIC ENERGY = -4.2418619777 -0.00006009 NONLOCAL ENERGY = -0.4617027646 -0.00000856 HARTREE ENERGY = 1.0649586092 0.00003562 EXCHANGE CORRELATION = -4.8279186328 -0.00001310 ------------------------------------------------------- ALPHA TERM = 3.4088633628 0.00000000 EWALD TERM = -16.9858158735 0.00000000 SMEARING CORRECTION = 0.0000000000 0.00000000 MAGNETIC CORRECTION = 0.0000000000 0.00000000 ------------------------------------------------------- NON-VARIATIONAL ETOT = -15.8759539426 0.00000000 TOTAL ENERGY = -15.8759539426 0.00000000 time for potential mixing 7.21447944641113281 423 SCFLOOP # H*Psi AFTER ITERATION 10 9.73661279678344727 SCFLOOP TIME AFTER ITERATION 10 FORCE/STRESS ANALYSIS ********************* FORCES : COORD FORCE (Ry/a.u.) A1 A2 A3 -X- -Y- -Z- 1 -1.269 -1.269 -1.269 0.0000000000 0.0000000000 0.0000000000 2 1.269 1.269 1.269 0.0000000000 0.0000000000 0.0000000000 STRESS : SIGMA * V (Ry) (cartes) -XX- -YY- -ZZ- -XY- -YZ- -ZX- 0.00251181 0.00251181 0.00251181 0.00000000 0.00000000 0.00000000 SIGMA (GPa) -XX- -YY- -ZZ- -XY- -YZ- -ZX- 0.14142 0.14142 0.14142 0.00000 0.00000 0.00000 TOTAL COMPUTING TIME FOR JOB: 9.04 TOTAL ELAPSED COMPUTING TIME: 9.83