From owner-nwchem-users@emsl.pnl.gov Wed Jun 27 10:51:45 2007 Received: from odyssey.emsl.pnl.gov (localhost [127.0.0.1]) by odyssey.emsl.pnl.gov (8.13.8/8.13.8) with ESMTP id l5RHpiTO020593 for ; Wed, 27 Jun 2007 10:51:45 -0700 (PDT) Received: (from majordom@localhost) by odyssey.emsl.pnl.gov (8.13.8/8.13.8/Submit) id l5RHpiZF020592 for nwchem-users-outgoing-0915; Wed, 27 Jun 2007 10:51:44 -0700 (PDT) X-Authentication-Warning: odyssey.emsl.pnl.gov: majordom set sender to owner-nwchem-users@emsl.pnl.gov using -f X-Ironport-SG: OK_Domains X-Ironport-SBRS: 4.7 X-IronPort-Anti-Spam-Filtered: true X-IronPort-Anti-Spam-Result: AgAAABZBgkaAxIQsk2dsb2JhbACPJgEBAgcIBgcGHw X-IronPort-AV: E=Sophos;i="4.16,467,1175497200"; d="scan'208";a="24112040" Message-ID: <20070627105128.udwckkgg0c4808sg@www.email.arizona.edu> X-Priority: 3 (Normal) Date: Wed, 27 Jun 2007 10:51:28 -0700 From: channa@email.arizona.edu To: nwchem-users@emsl.pnl.gov Subject: [NWCHEM] unrecognised pseudopotential MIME-Version: 1.0 Content-Type: text/plain; charset="ISO-8859-1" Content-Disposition: inline Content-Transfer-Encoding: 7bit User-Agent: Internet Messaging Program (IMP) 4.0-cvs X-Virus-Scanned: amavisd-new at email.arizona.edu Sender: owner-nwchem-users@emsl.pnl.gov Precedence: bulk Hello All, I am trying to do a dft optimization of a lanthanide complex using a "user specified" basis set and ecps (as the basis set and ecps are not in the NWChem library). I am using the ecp and the basis set (ECP53MWB for Eu) developed by "M. Dolg, H. Stoll, A. Savin, H. Preuss, Theor. Chim. Acta 75, 173 (1989)". I am getting the following error message. Any suggestions/comments to fix this will be appreciated. Thank you Channa error message: *** The number of electrons 52 in the ECP does not accord with a known set of completely filled shells !!! ------------------------------------------------------------------------ unrecognised pseudopotential 911 ------------------------------------------------------------------------ My input file: *********************************************************************** ============================== echo of input deck ============================== START EuNH2_freq SCRATCH_DIR /scratch PERMANENT_DIR /dtemp/channa MEMORY heap 600 stack 600 global 1500 mb ECCE_PRINT /home/channa/NWChem/EuNH2-geom.ecce ECHO TITLE "EuNH2-DFT-ECP52MWB-opt " charge 0 geometry units angstroms Eu 0.00227687 -0.00149461 -0.00327890 N 0.0116959 2.38000 0.0227147 H -0.526958 2.70614 0.913860 H 1.05445 2.70630 0.000667412 N -2.05380 -1.19982 -0.0221376 H -2.60706 -0.896865 -0.913667 H -1.81636 -2.26633 -0.000597393 N 2.06864 -1.18008 -0.0221451 H 2.08031 -1.80942 -0.913766 H 2.87104 -0.439779 -0.000620877 end basis N library 6-31G* H library 6-31G* Eu S 7.3630060 -0.1893070 5.9733800 0.5419950 2.4925720 -1.3058000 Eu S Eu S 0.6217810 1.0 Eu S 0.3050070 1.0 Eu S 0.0574440 1.0 Eu S 0.0266960 1.0 Eu P 4.8447810 0.1552890 2.9809270 -0.5288870 0.7304400 1.1922280 Eu P 0.3107740 1.0 Eu P 0.0962860 1.0 Eu P 0.0337530 1.0 Eu D 2.5346930 -0.0582970 0.7843880 0.3814980 0.3320980 0.7067250 Eu D 0.1307590 1.0 Eu D 0.0493900 1.0 end # Eu Basis set: (7s6p5d)/(5s4p3d) ECP Eu nelec 52 # core electrons Eu S 2 4.742100 125.972804 2 2.371100 -5.265472 Eu P 2 4.059200 86.395920 2 2.028600 -1.042461 Eu D 2 2.840700 40.156495 2 1.420400 -0.099115 Eu F 2 5.883800 -68.468426 END DFT odft mult 7 xc b3lyp print medium end #task dft energy task dft optimize **************************************************************************** Output file: *************************************************** Summary of "ao basis" -> "" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- N 6-31G* 6 15 3s2p1d H 6-31G* 2 2 2s Eu user specified 12 35 5s4p3d ECP "ecp basis" -> "" (cartesian) ----- Eu (Europium) Replaces 52 electrons -------------------------------------- R-exponent Exponent Coefficients ------------ --------------------------------------------------------- 1 U-s 2.00 4.742100 125.972804 1 U-s 2.00 2.371100 -5.265472 2 U-p 2.00 4.059200 86.395920 2 U-p 2.00 2.028600 -1.042461 3 U-d 2.00 2.840700 40.156495 3 U-d 2.00 1.420400 -0.099115 4 U-f 2.00 5.883800 -68.468426 NWChem Geometry Optimization ---------------------------- EuNH2-DFT-ECP52MWB-opt maximum gradient threshold (gmax) = 0.000450 rms gradient threshold (grms) = 0.000300 maximum cartesian step threshold (xmax) = 0.001800 rms cartesian step threshold (xrms) = 0.001200 fixed trust radius (trust) = 0.300000 maximum step size to saddle (sadstp) = 0.100000 energy precision (eprec) = 5.0D-06 maximum number of steps (nptopt) = 20 initial hessian option (inhess) = 0 line search option (linopt) = 1 hessian update option (modupd) = 1 saddle point option (modsad) = 0 initial eigen-mode to follow (moddir) = 0 initial variable to follow (vardir) = 0 follow first negative mode (firstneg) = T apply conjugacy (opcg) = F source of zmatrix = autoz ------------------- Energy Minimization ------------------- Names of Z-matrix variables 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 Variables with the same non-blank name are constrained to be equal Using diagonal initial Hessian Scaling for Hessian diagonals: bonds = 1.00 angles = 0.25 torsions = 0.10 -------- Step 0 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 Eu 63.0000 -0.00949732 -0.00905117 0.01084611 2 N 7.0000 -1.65027810 1.71523241 -0.07261371 3 H 1.0000 -2.29356672 1.60637114 0.80202006 4 H 1.0000 -1.12266166 2.67159356 -0.10850424 5 N 7.0000 -0.66408635 -2.29687731 0.04484984 6 H 1.0000 -1.24378686 -2.49034958 -0.86025724 7 H 1.0000 0.24402422 -2.90070694 0.11563311 8 N 7.0000 2.29730593 0.57105651 0.04839398 9 H 1.0000 2.76995512 0.09651519 -0.81335200 10 H 1.0000 2.36377692 1.66091913 0.03674448 Atomic Mass ----------- Eu 152.920900 N 14.003070 H 1.007825 Effective nuclear repulsion energy (a.u.) 414.3406949652 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 NWChem DFT Module ----------------- EuNH2-DFT-ECP52MWB-opt Caching 1-el integrals General Information ------------------- General Information ------------------- SCF calculation type: DFT Wavefunction type: spin polarized. No. of atoms : 10 No. of electrons : 38 Alpha electrons : 22 Beta electrons : 16 Charge : 0 Spin multiplicity: 7 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 30 AO basis - number of functions: 92 number of shells: 42 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local WARNING: Sum of nonlocal correlation is 0.810000000000000 Sum of components do not equal unity or 0. WARNING: Sum of nonlocal exchange is 0.920000000000000 Sum of components do not equal unity or 0. Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- Eu 1.85 123 10.0 590 N 0.65 49 12.0 434 H 0.35 45 13.0 434 Grid pruning is: on Number of quadrature shells: 540 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 30 iters 30 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Spatial weight screening/radius(au): 2.67D+01 Superposition of Atomic Density Guess ------------------------------------- *** The number of electrons 52 in the ECP does not accord with a known set of completely filled shells !!! ------------------------------------------------------------------------ unrecognised pseudopotential 911 ------------------------------------------------------------------------ ------------------------------------------------------------------------ current input line : 82: task dft optimize ------------------------------------------------------------------------ ------------------------------------------------------------------------ There is an error in the input file ------------------------------------------------------------------------ For more information see the NWChem manual at http://www.emsl.pnl.gov/docs/nwchem/nwchem.html For further details see manual section: 0:0:unrecognised pseudopotential:: 911 1:Terminate signal was sent, status=: 15 ***********************************************************************