nwout file for Id=78479 bylaska@archive.emsl.pnl.gov:chemdb2/89/87/nwchemarrows-2023-9-20-0-29-179372.out-241077-2023-9-20-3:37:2 argument 1 = /home/bylaska/Projects/Work/RUNARROWS0/nwchemarrows-2023-9-20-0-29-179372.nw ============================== echo of input deck ============================== permanent_dir /home/bylaska/Projects/Work/RUNARROWS0 scratch_dir /home/bylaska/Projects/Work/RUNARROWS0 ######################### START NWCHEM INPUT DECK - NWJOB 179372 ######################## # # NWChemJobId: 650a9c88217d7cc5a7e42c55 # # NWChem Input Generation (tnt_submit5) - The current time is Wed Sep 20 00:17:08 2023 # - adding tag osmiles:N#[Eu]:osmiles to input deck. # # - pubchem_synonyms = [''] # # - queue_number = 179372 # - mformula = Eu1N1 # - name = N#[Eu] # - smiles = N#[Eu] # - csmiles = N#[Eu] # - InChI = InChI=1S/Eu.N # - InChIKey = PSBUJOCDKOWAGJ-UHFFFAOYSA-N # - pubchem_cid = # - pubchem_smiles = # - pubchem_iupac = # - pubchem_synonym0 = # - theory = pspw # - pspw4 = True # - paw = False # - xc = pbe # - basis = 50.000000 # - basisHZ = default # - theory_property = pspw # - property_pspw4 = True # - property_paw = False # - xc_property = pbe # - basis_property = 50.000000 # - basisHZ_property = default # - type = ovb # - solvation_type = None # - charge = 0 # - mult = 7 # - babel gen. xyz = True # - cactus gen. xyz = False # - bonds rotated = False # - machine = Shirky # - emailresults = # # - twirl webpage = TwirlMol Link # - image webpage = GIF Image Link # - nmrdb webpage = 1H NMR prediction # - nmrdb webpage = 13C NMR prediction # - nmrdb webpage = COSY prediction # - nmrdb webpage = HSQC/HMBC prediction # # # # ________________________ # # # # Eu ________________________ N # # # # # ________________________ # # # # # title "swnc: ovb theory=pspw xc=pbe formula=Eu1N1 charge=0 mult=7" #machinejob:Shirky #vtag= osmiles:N#[Eu]:osmiles echo start pspw-pbe-179372 memory 1900 mb charge 0 geometry units angstroms print xyz noautosym Eu 0.076064 0.000000 0.000000 N 1.814328 0.000000 0.000000 end nwpw cutoff 50.000000 mult 7 xc pbe96 lmbfgs end nwpw simulation_cell boundary_conditions aperiodic fcc 38.0 end end driver; default; maxiter 50; clear; end task pspw optimize ignore task pspw freq numerical ### Generating HOMO and LUMO Gaussian cube files ### nwpw virtual 8 dplot orbital 1 homo-alpha.cube orbital 123456789 homo-beta.cube density total density.cube end end task pspw energy ignore task pspw pspw_dplot nwpw dplot vectors pspw-pbe-179372.emovecs orbital 1 lumo-alpha.cube orbital 123456789 lumo-beta.cube end end task pspw pspw_dplot ######################### END NWCHEM INPUT DECK - NWJOB 179372 ######################## ================================================================================ Northwest Computational Chemistry Package (NWChem) 7.2.0 -------------------------------------------------------- Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 Copyright (c) 1994-2022 Pacific Northwest National Laboratory Battelle Memorial Institute NWChem is an open-source computational chemistry package distributed under the terms of the Educational Community License (ECL) 2.0 A copy of the license is included with this distribution in the LICENSE.TXT file ACKNOWLEDGMENT -------------- This software and its documentation were developed at the EMSL at Pacific Northwest National Laboratory, a multiprogram national laboratory, operated for the U.S. Department of Energy by Battelle under Contract Number DE-AC05-76RL01830. Support for this work was provided by the Department of Energy Office of Biological and Environmental Research, Office of Basic Energy Sciences, and the Office of Advanced Scientific Computing. Job information --------------- hostname = arrow15 program = /home/bylaska/bin/nwchem date = Wed Sep 20 00:29:05 2023 compiled = Fri_Dec_16_23:33:13_2022 source = /home/bylaska/nwchem-releases/nwchem nwchem branch = 7.2.0 nwchem revision = v7.2.0-beta1-192-ge2a12cd ga revision = 5.8.0 use scalapack = F input = /home/bylaska/Projects/Work/RUNARROWS0/nwchemarrows-2023-9-20-0-29-179372.nw prefix = pspw-pbe-179372. data base = /home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-179372.db status = startup nproc = 32 time left = -1s Memory information ------------------ heap = 62259198 doubles = 475.0 Mbytes stack = 62259195 doubles = 475.0 Mbytes global = 124518400 doubles = 950.0 Mbytes (distinct from heap & stack) total = 249036793 doubles = 1900.0 Mbytes verify = yes hardfail = no Directory information --------------------- 0 permanent = /home/bylaska/Projects/Work/RUNARROWS0 0 scratch = /home/bylaska/Projects/Work/RUNARROWS0 NWChem Input Module ------------------- swnc: ovb theory=pspw xc=pbe formula=Eu1N1 charge=0 mult=7 ---------------------------------------------------------- Scaling coordinates for geometry "geometry" by 1.889725989 (inverse scale = 0.529177249) ------ auto-z ------ no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 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 -0.17382640 0.00000000 0.00000000 2 N 7.0000 1.56443760 0.00000000 0.00000000 Atomic Mass ----------- Eu 152.920900 N 14.003070 Effective nuclear repulsion energy (a.u.) 134.2530057626 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- -0.0000000000 0.0000000000 0.0000000000 Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles Type Name I J K L M Value ----------- -------- ----- ----- ----- ----- ----- ---------- 1 Stretch 1 2 1.73826 XYZ format geometry ------------------- 2 geometry Eu -0.17382640 0.00000000 0.00000000 N 1.56443760 0.00000000 0.00000000 ============================================================================== internuclear distances ------------------------------------------------------------------------------ center one | center two | atomic units | angstroms ------------------------------------------------------------------------------ 2 N | 1 Eu | 3.28484 | 1.73826 ------------------------------------------------------------------------------ number of included internuclear distances: 1 ============================================================================== Deleted DRIVER restart files NWChem Geometry Optimization ---------------------------- swnc: ovb theory=pspw xc=pbe formula=Eu1N1 charge=0 mult=7 no constraints, skipping 0.0000000000000000 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) = 1.0D-07 maximum number of steps (nptopt) = 50 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 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 -0.17382640 0.00000000 0.00000000 2 N 7.0000 1.56443760 0.00000000 0.00000000 Atomic Mass ----------- Eu 152.920900 N 14.003070 Effective nuclear repulsion energy (a.u.) 134.2530057626 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- -0.0000000000 0.0000000000 0.0000000000 **************************************************** * * * NWPW PSPW Calculation * * * * [ (Grassmann/Stiefel manifold implementation) ] * * * * [ NorthWest Chemistry implementation ] * * * * version #5.10 06/12/02 * * * * This code was developed by Eric J. Bylaska, * * and was based upon algorithms and code * * developed by the group of Prof. John H. Weare * * * **************************************************** >>> JOB STARTED AT Wed Sep 20 00:29:05 2023 <<< ================ input data ======================== ====================================================== || Some distances are very short. Check coordinates || ====================================================== library name resolved from: compiled reference NWCHEM_NWPW_LIBRARY set to: Generating 1d pseudopotential for Eu Generated formatted_filename: /home/bylaska/Projects/Work/RUNARROWS0/Eu.vpp library name resolved from: compiled reference NWCHEM_NWPW_LIBRARY set to: Generating 1d pseudopotential for N Generated formatted_filename: /home/bylaska/Projects/Work/RUNARROWS0/N.vpp random planewave guess, initial psi:pspw-pbe-179372.movecs - spin, nalpha, nbeta: 2 14 8 input psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-179372.movecs Warning - K.S. orbitals are not orthonormal. Applying Gram-Schmidt orthonormalization. - exact norm=0.220000E+02 norm=0.148755E+02 corrected norm=0.220000E+02 (error=0.712446E+01) number of processors used: 32 processor grid : 32 x 1 parallel mapping :2d-hilbert parallel mapping : balanced number of threads : 1 parallel io : off options: boundary conditions = aperiodic (version4) electron spin = unrestricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Eu valence charge: 17.0000 lmax= 3 comment : Parameterized Eu TM psp (4f5s5p5d6s6p projectors, 4/6/2022 by EJB) pseudpotential type : 0 highest angular component : 3 local potential used : 0 number of non-local projections: 25 aperiodic cutoff radius : 1.000 semicore corrections included : 0.900 (radius) 10.446 (charge) cutoff = 1.618 1.828 3.813 1.403 2: N valence charge: 5.0000 lmax= 2 comment : Hamann pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 aperiodic cutoff radius : 1.000 cutoff = 0.700 0.700 0.700 total charge: 0.000 atomic composition: Eu : 1 N : 1 number of electrons: spin up= 14 ( 14 per task) down= 8 ( 8 per task) (Fourier space) number of orbitals : spin up= 14 ( 14 per task) down= 8 ( 8 per task) (Fourier space) supercell: cell_name: cell_default lattice: a1=< 19.000 19.000 0.000 > a2=< 19.000 0.000 19.000 > a3=< 0.000 19.000 19.000 > reciprocal: b1=< 0.165 0.165 -0.165 > b2=< 0.165 -0.165 0.165 > b3=< -0.165 0.165 0.165 > lattice: a= 26.870 b= 26.870 c= 26.870 alpha= 60.000 beta= 60.000 gamma= 60.000 omega= 13718.0 density cutoff= 25.000 fft= 50x 50x 50( 34894 waves 1090 per task) wavefnc cutoff= 12.500 fft= 50x 50x 50( 14406 waves 450 per task) technical parameters: time step= 5.80 fictitious mass= 400000.0 tolerance=0.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) == Energy Calculation == ============ Grassmann lmbfgs iteration ============ >>> ITERATION STARTED AT Wed Sep 20 00:29:12 2023 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 15 steepest descent iterations performed 10 -0.1077222737E+03 -0.37174E+00 0.56500E+01 - 10 steepest descent iterations performed 20 -0.1087147761E+03 -0.28603E-01 0.31642E-01 - 10 steepest descent iterations performed 30 -0.1088227632E+03 -0.37930E-02 0.60478E-02 40 -0.1088382725E+03 -0.42413E-03 0.66474E-03 50 -0.1088416285E+03 -0.19695E-03 0.38808E-03 60 -0.1088425328E+03 -0.24270E-04 0.45110E-04 70 -0.1088426306E+03 -0.29676E-05 0.34012E-05 80 -0.1088426415E+03 -0.49220E-06 0.70304E-06 90 -0.1088426435E+03 -0.66128E-07 0.18431E-06 100 -0.1088426436E+03 -0.50678E-07 0.38514E-09 *** tolerance ok. iteration terminated >>> ITERATION ENDED AT Wed Sep 20 00:29:34 2023 <<< == Summary Of Results == number of electrons: spin up= 14.00000 down= 8.00000 (real space) total energy : -0.1088426436E+03 ( -0.54421E+02/ion) total orbital energy: -0.2116454874E+02 ( -0.96202E+00/electron) hartree energy : 0.1052862627E+03 ( 0.47857E+01/electron) exc-corr energy : -0.2425401622E+02 ( -0.11025E+01/electron) ion-ion energy : 0.2587642968E+02 ( 0.12938E+02/ion) kinetic (planewave) : 0.2803424676E+02 ( 0.12743E+01/electron) V_local (planewave) : -0.2457600867E+03 ( -0.11171E+02/electron) V_nl (planewave) : 0.1974520193E+01 ( 0.89751E-01/electron) V_Coul (planewave) : 0.2105725255E+03 ( 0.95715E+01/electron) V_xc. (planewave) : -0.1598575445E+02 ( -0.72663E+00/electron) Virial Coefficient : -0.1754953358E+01 orbital energies: -0.1247206E+00 ( -3.394eV) -0.2127909E+00 ( -5.790eV) -0.2130508E+00 ( -5.797eV) -0.3195810E+00 ( -8.696eV) -0.3916998E+00 ( -10.659eV) -0.3920088E+00 ( -10.667eV) -0.4137752E+00 ( -11.259eV) -0.3485955E+00 ( -9.486eV) -0.4290304E+00 ( -11.675eV) -0.3701162E+00 ( -10.071eV) -0.4294671E+00 ( -11.686eV) -0.3701488E+00 ( -10.072eV) -0.7963461E+00 ( -21.670eV) -0.7365362E+00 ( -20.042eV) -0.1714083E+01 ( -46.643eV) -0.1669714E+01 ( -45.436eV) -0.1736004E+01 ( -47.239eV) -0.1670841E+01 ( -45.466eV) -0.1737938E+01 ( -47.292eV) -0.1680433E+01 ( -45.727eV) -0.2726341E+01 ( -74.188eV) -0.2681328E+01 ( -72.963eV) Total PSPW energy : -0.1088426436E+03 === Spin Contamination === = 12.000000000000000 = 12.006814289960534 == Center of Charge == spin up ( 0.2939, 0.0023, 0.0022 ) spin down ( 0.5859, -0.0002, -0.0002 ) total ( 0.4001, 0.0014, 0.0013 ) ionic ( 0.4181, 0.0000, 0.0000 ) == Molecular Dipole wrt Center of Mass == mu = ( 0.3953, -0.0298, -0.0290 ) au |mu| = 0.3975 au, 1.0102 Debye output psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-179372.movecs == Timing == cputime in seconds prologue : 0.648211E+01 main loop : 0.234717E+02 epilogue : 0.285875E+00 total : 0.302397E+02 cputime/step: 0.977986E-01 ( 240 evalulations, 91 linesearches) Time spent doing total step percent total time : 0.302739E+02 0.126141E+00 100.0 % i/o time : 0.475854E+01 0.198273E-01 15.7 % FFTs : 0.701822E+01 0.292426E-01 23.2 % dot products : 0.105790E+01 0.440792E-02 3.5 % geodesic : 0.193489E+01 0.806206E-02 6.4 % ffm_dgemm : 0.235924E+00 0.983016E-03 0.8 % fmf_dgemm : 0.110429E+01 0.460123E-02 3.6 % mmm_dgemm : 0.190636E-01 0.794318E-04 0.1 % m_diagonalize : 0.262002E-01 0.109168E-03 0.1 % exchange correlation : 0.581696E+01 0.242373E-01 19.2 % local pseudopotentials : 0.561953E-03 0.234147E-05 0.0 % non-local pseudopotentials : 0.775394E+00 0.323081E-02 2.6 % structure factors : 0.213942E-01 0.891425E-04 0.1 % phase factors : 0.121593E-04 0.506639E-07 0.0 % masking and packing : 0.273272E+01 0.113863E-01 9.0 % queue fft : 0.792324E+01 0.330135E-01 26.2 % queue fft (serial) : 0.180062E+01 0.750258E-02 5.9 % queue fft (message passing): 0.600140E+01 0.250058E-01 19.8 % non-local psp FFM : 0.429230E+00 0.178846E-02 1.4 % non-local psp FMF : 0.214652E+00 0.894383E-03 0.7 % non-local psp FFM A : 0.143022E+00 0.595923E-03 0.5 % non-local psp FFM B : 0.190834E+00 0.795142E-03 0.6 % >>> JOB COMPLETED AT Wed Sep 20 00:29:35 2023 <<< **************************************************** * * * NWPW PSPW Calculation * * * * [ (Grassmann/Stiefel manifold implementation) ] * * * * [ NorthWest Chemistry implementation ] * * * * version #5.10 06/12/02 * * * * This code was developed by Eric J. Bylaska, * * and was based upon algorithms and code * * developed by the group of Prof. John H. Weare * * * **************************************************** >>> JOB STARTED AT Wed Sep 20 00:29:35 2023 <<< ================ input data ======================== ====================================================== || Some distances are very short. Check coordinates || ====================================================== pseudopotential is not correctly formatted:Eu.vpp Generated formatted_filename: /home/bylaska/Projects/Work/RUNARROWS0/Eu.vpp pseudopotential is not correctly formatted:N.vpp Generated formatted_filename: /home/bylaska/Projects/Work/RUNARROWS0/N.vpp Error reading psi - bad grid nfft : 50 50 50 ngrid: 72 72 72 Error reading psi - bad grid nfft : 50 50 50 ngrid: 72 72 72 Error reading psi - bad grid Grid is being converted: ------------------------ To turn off automatic grid conversion: set nwpw:psi_nogrid .false. old_filename: pspw-pbe-179372.movecs new_filename: pspw-pbe-179372.movecs converting : 50x 50x 50 --> 72x 72x 72 converting .... psi: 1 spin: 1 converting .... psi: 2 spin: 1 converting .... psi: 3 spin: 1 converting .... psi: 4 spin: 1 converting .... psi: 5 spin: 1 converting .... psi: 6 spin: 1 converting .... psi: 7 spin: 1 converting .... psi: 8 spin: 1 converting .... psi: 9 spin: 1 converting .... psi: 10 spin: 1 converting .... psi: 11 spin: 1 converting .... psi: 12 spin: 1 converting .... psi: 13 spin: 1 converting .... psi: 14 spin: 1 converting .... psi: 1 spin: 2 converting .... psi: 2 spin: 2 converting .... psi: 3 spin: 2 converting .... psi: 4 spin: 2 converting .... psi: 5 spin: 2 converting .... psi: 6 spin: 2 converting .... psi: 7 spin: 2 converting .... psi: 8 spin: 2 input psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-179372.movecs Warning - K.S. orbitals are not orthonormal. Applying Gram-Schmidt orthonormalization. - exact norm=0.220000E+02 norm=0.220000E+02 corrected norm=0.220000E+02 (error=0.110404E-09) number of processors used: 32 processor grid : 32 x 1 parallel mapping :2d-hilbert parallel mapping : balanced number of threads : 1 parallel io : off options: boundary conditions = aperiodic (version4) electron spin = unrestricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Eu valence charge: 17.0000 lmax= 3 comment : Parameterized Eu TM psp (4f5s5p5d6s6p projectors, 4/6/2022 by EJB) pseudpotential type : 0 highest angular component : 3 local potential used : 0 number of non-local projections: 25 aperiodic cutoff radius : 1.000 semicore corrections included : 0.900 (radius) 10.472 (charge) cutoff = 1.618 1.828 3.813 1.403 2: N valence charge: 5.0000 lmax= 2 comment : Hamann pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 aperiodic cutoff radius : 1.000 cutoff = 0.700 0.700 0.700 total charge: 0.000 atomic composition: Eu : 1 N : 1 number of electrons: spin up= 14 ( 14 per task) down= 8 ( 8 per task) (Fourier space) number of orbitals : spin up= 14 ( 14 per task) down= 8 ( 8 per task) (Fourier space) supercell: cell_name: cell_default lattice: a1=< 19.000 19.000 0.000 > a2=< 19.000 0.000 19.000 > a3=< 0.000 19.000 19.000 > reciprocal: b1=< 0.165 0.165 -0.165 > b2=< 0.165 -0.165 0.165 > b3=< -0.165 0.165 0.165 > lattice: a= 26.870 b= 26.870 c= 26.870 alpha= 60.000 beta= 60.000 gamma= 60.000 omega= 13718.0 density cutoff= 50.000 fft= 72x 72x 72( 101771 waves 3180 per task) wavefnc cutoff= 25.000 fft= 72x 72x 72( 40966 waves 1280 per task) technical parameters: time step= 5.80 fictitious mass= 400000.0 tolerance=0.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) == Energy Calculation == ============ Grassmann lmbfgs iteration ============ >>> ITERATION STARTED AT Wed Sep 20 00:29:58 2023 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.1091898059E+03 -0.31725E-03 0.19046E-01 20 -0.1091907986E+03 -0.34907E-04 0.27518E-04 30 -0.1091909471E+03 -0.62828E-05 0.89752E-05 40 -0.1091909791E+03 -0.14793E-05 0.27587E-05 50 -0.1091909867E+03 -0.47016E-06 0.64275E-06 60 -0.1091909896E+03 -0.19690E-06 0.33628E-06 70 -0.1091909902E+03 -0.99345E-07 0.25688E-07 *** tolerance ok. iteration terminated >>> ITERATION ENDED AT Wed Sep 20 00:30:52 2023 <<< == Summary Of Results == number of electrons: spin up= 14.00000 down= 8.00000 (real space) total energy : -0.1091909902E+03 ( -0.54595E+02/ion) total orbital energy: -0.2081664479E+02 ( -0.94621E+00/electron) hartree energy : 0.1059854816E+03 ( 0.48175E+01/electron) exc-corr energy : -0.2438076925E+02 ( -0.11082E+01/electron) ion-ion energy : 0.2587642968E+02 ( 0.12938E+02/ion) kinetic (planewave) : 0.2903484379E+02 ( 0.13198E+01/electron) V_local (planewave) : -0.2473168339E+03 ( -0.11242E+02/electron) V_nl (planewave) : 0.1609857932E+01 ( 0.73175E-01/electron) V_Coul (planewave) : 0.2119709632E+03 ( 0.96350E+01/electron) V_xc. (planewave) : -0.1611547577E+02 ( -0.73252E+00/electron) Virial Coefficient : -0.1716953910E+01 orbital energies: -0.1202710E+00 ( -3.273eV) -0.2085736E+00 ( -5.676eV) -0.2089037E+00 ( -5.685eV) -0.3123408E+00 ( -8.499eV) -0.3797316E+00 ( -10.333eV) -0.3798781E+00 ( -10.337eV) -0.3989059E+00 ( -10.855eV) -0.3271153E+00 ( -8.901eV) -0.4157638E+00 ( -11.314eV) -0.3537984E+00 ( -9.627eV) -0.4161745E+00 ( -11.325eV) -0.3542516E+00 ( -9.640eV) -0.7437663E+00 ( -20.239eV) -0.6801549E+00 ( -18.508eV) -0.1697600E+01 ( -46.194eV) -0.1656629E+01 ( -45.080eV) -0.1722005E+01 ( -46.859eV) -0.1656727E+01 ( -45.082eV) -0.1723198E+01 ( -46.891eV) -0.1663681E+01 ( -45.271eV) -0.2721020E+01 ( -74.043eV) -0.2676155E+01 ( -72.822eV) Total PSPW energy : -0.1091909902E+03 === Spin Contamination === = 12.000000000000000 = 12.009605952159301 == Center of Charge == spin up ( 0.3069, -0.0000, -0.0000 ) spin down ( 0.5890, 0.0001, 0.0001 ) total ( 0.4095, 0.0000, 0.0000 ) ionic ( 0.4181, 0.0000, 0.0000 ) == Molecular Dipole wrt Center of Mass == mu = ( 0.1882, -0.0002, -0.0002 ) au |mu| = 0.1882 au, 0.4783 Debye output psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-179372.movecs == Timing == cputime in seconds prologue : 0.226634E+02 main loop : 0.543924E+02 epilogue : 0.668409E+00 total : 0.777242E+02 cputime/step: 0.383045E+00 ( 142 evalulations, 64 linesearches) Time spent doing total step percent total time : 0.777595E+02 0.547602E+00 100.0 % i/o time : 0.518012E+01 0.364797E-01 6.7 % FFTs : 0.172039E+02 0.121154E+00 22.1 % dot products : 0.377935E+01 0.266151E-01 4.9 % geodesic : 0.628998E+01 0.442957E-01 8.1 % ffm_dgemm : 0.477704E+00 0.336411E-02 0.6 % fmf_dgemm : 0.312727E+01 0.220230E-01 4.0 % mmm_dgemm : 0.102253E-01 0.720091E-04 0.0 % m_diagonalize : 0.181894E-01 0.128094E-03 0.0 % exchange correlation : 0.103885E+02 0.731587E-01 13.4 % local pseudopotentials : 0.233889E-02 0.164710E-04 0.0 % non-local pseudopotentials : 0.149258E+01 0.105111E-01 1.9 % structure factors : 0.217694E-01 0.153305E-03 0.0 % phase factors : 0.271787E-04 0.191399E-06 0.0 % masking and packing : 0.454482E+01 0.320058E-01 5.8 % queue fft : 0.161391E+02 0.113655E+00 20.8 % queue fft (serial) : 0.414644E+01 0.292003E-01 5.3 % queue fft (message passing): 0.115416E+02 0.812788E-01 14.8 % non-local psp FFM : 0.575541E+00 0.405310E-02 0.7 % non-local psp FMF : 0.573371E+00 0.403783E-02 0.7 % non-local psp FFM A : 0.202699E+00 0.142746E-02 0.3 % non-local psp FFM B : 0.289908E+00 0.204161E-02 0.4 % >>> JOB COMPLETED AT Wed Sep 20 00:30:53 2023 <<< **************************************************** * * * NWPW PSPW Calculation * * * * [ (Grassmann/Stiefel manifold implementation) ] * * * * [ NorthWest Chemistry implementation ] * * * * version #5.10 06/12/02 * * * * This code was developed by Eric J. Bylaska, * * and was based upon algorithms and code * * developed by the group of Prof. John H. Weare * * * **************************************************** >>> JOB STARTED AT Wed Sep 20 00:30:53 2023 <<< ================ input data ======================== ====================================================== || Some distances are very short. Check coordinates || ====================================================== pseudopotential is not correctly formatted:Eu.vpp Generated formatted_filename: /home/bylaska/Projects/Work/RUNARROWS0/Eu.vpp pseudopotential is not correctly formatted:N.vpp Generated formatted_filename: /home/bylaska/Projects/Work/RUNARROWS0/N.vpp Error reading psi - bad grid nfft : 72 72 72 ngrid: 90 90 90 Error reading psi - bad grid nfft : 72 72 72 ngrid: 90 90 90 Error reading psi - bad grid Grid is being converted: ------------------------ To turn off automatic grid conversion: set nwpw:psi_nogrid .false. old_filename: pspw-pbe-179372.movecs new_filename: pspw-pbe-179372.movecs converting : 72x 72x 72 --> 90x 90x 90 converting .... psi: 1 spin: 1 converting .... psi: 2 spin: 1 converting .... psi: 3 spin: 1 converting .... psi: 4 spin: 1 converting .... psi: 5 spin: 1 converting .... psi: 6 spin: 1 converting .... psi: 7 spin: 1 converting .... psi: 8 spin: 1 converting .... psi: 9 spin: 1 converting .... psi: 10 spin: 1 converting .... psi: 11 spin: 1 converting .... psi: 12 spin: 1 converting .... psi: 13 spin: 1 converting .... psi: 14 spin: 1 converting .... psi: 1 spin: 2 converting .... psi: 2 spin: 2 converting .... psi: 3 spin: 2 converting .... psi: 4 spin: 2 converting .... psi: 5 spin: 2 converting .... psi: 6 spin: 2 converting .... psi: 7 spin: 2 converting .... psi: 8 spin: 2 input psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-179372.movecs number of processors used: 32 processor grid : 32 x 1 parallel mapping :2d-hilbert parallel mapping : balanced number of threads : 1 parallel io : off options: boundary conditions = aperiodic (version4) electron spin = unrestricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Eu valence charge: 17.0000 lmax= 3 comment : Parameterized Eu TM psp (4f5s5p5d6s6p projectors, 4/6/2022 by EJB) pseudpotential type : 0 highest angular component : 3 local potential used : 0 number of non-local projections: 25 aperiodic cutoff radius : 1.000 semicore corrections included : 0.900 (radius) 10.476 (charge) cutoff = 1.618 1.828 3.813 1.403 2: N valence charge: 5.0000 lmax= 2 comment : Hamann pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 aperiodic cutoff radius : 1.000 cutoff = 0.700 0.700 0.700 total charge: 0.000 atomic composition: Eu : 1 N : 1 number of electrons: spin up= 14 ( 14 per task) down= 8 ( 8 per task) (Fourier space) number of orbitals : spin up= 14 ( 14 per task) down= 8 ( 8 per task) (Fourier space) supercell: cell_name: cell_default lattice: a1=< 19.000 19.000 0.000 > a2=< 19.000 0.000 19.000 > a3=< 0.000 19.000 19.000 > reciprocal: b1=< 0.165 0.165 -0.165 > b2=< 0.165 -0.165 0.165 > b3=< -0.165 0.165 0.165 > lattice: a= 26.870 b= 26.870 c= 26.870 alpha= 60.000 beta= 60.000 gamma= 60.000 omega= 13718.0 density cutoff= 75.000 fft= 90x 90x 90( 192337 waves 6010 per task) wavefnc cutoff= 37.500 fft= 90x 90x 90( 75079 waves 2346 per task) technical parameters: time step= 5.80 fictitious mass= 400000.0 tolerance=0.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) == Energy Calculation == ============ Grassmann lmbfgs iteration ============ >>> ITERATION STARTED AT Wed Sep 20 00:31:24 2023 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.1093295279E+03 -0.12238E-01 0.10026E-01 - 10 steepest descent iterations performed 20 -0.1093920613E+03 -0.35919E-02 0.80497E-02 30 -0.1094059655E+03 -0.40796E-03 0.26441E-02 40 -0.1094092007E+03 -0.31165E-03 0.13979E-02 50 -0.1094107669E+03 -0.87188E-04 0.66255E-03 60 -0.1094111353E+03 -0.88854E-05 0.61913E-04 70 -0.1094111774E+03 -0.27115E-05 0.17926E-05 80 -0.1094111928E+03 -0.92880E-06 0.27467E-05 90 -0.1094112000E+03 -0.73002E-06 0.45754E-05 100 -0.1094112102E+03 -0.13355E-05 0.27005E-04 - 10 steepest descent iterations performed 110 -0.1094112202E+03 -0.86183E-06 0.23200E-05 120 -0.1094112324E+03 -0.17378E-05 0.24099E-04 - 10 steepest descent iterations performed 130 -0.1094112439E+03 -0.99265E-06 0.27992E-05 140 -0.1094112571E+03 -0.15658E-05 0.26201E-04 - 10 steepest descent iterations performed 150 -0.1094112722E+03 -0.12847E-05 0.34231E-05 160 -0.1094112877E+03 -0.19477E-05 0.27893E-04 - 10 steepest descent iterations performed 170 -0.1094113073E+03 -0.16921E-05 0.46344E-05 180 -0.1094113275E+03 -0.22842E-05 0.36954E-04 - 10 steepest descent iterations performed 190 -0.1094113531E+03 -0.21746E-05 0.59433E-05 200 -0.1094113774E+03 -0.28981E-05 0.41440E-04 - 10 steepest descent iterations performed 210 -0.1094114087E+03 -0.27310E-05 0.74451E-05 220 -0.1094114402E+03 -0.34336E-05 0.55556E-04 - 10 steepest descent iterations performed 230 -0.1094114808E+03 -0.34890E-05 0.95236E-05 - 10 steepest descent iterations performed 240 -0.1094115091E+03 -0.60109E-05 0.22600E-04 - 10 steepest descent iterations performed 250 -0.1094115388E+03 -0.28169E-05 0.78907E-05 260 -0.1094119549E+03 -0.18876E-04 0.73352E-02 - 10 steepest descent iterations performed 270 -0.1094121999E+03 -0.69364E-05 0.24677E-04 280 -0.1094122564E+03 -0.65048E-05 0.36556E-04 290 -0.1094124905E+03 -0.18199E-04 0.16671E-02 - 10 steepest descent iterations performed 300 -0.1094126126E+03 -0.57801E-05 0.16954E-04 310 -0.1094126686E+03 -0.43385E-05 0.42265E-04 320 -0.1094127076E+03 -0.21544E-05 0.47987E-04 330 -0.1094127446E+03 -0.38477E-05 0.93981E-04 - 10 steepest descent iterations performed 340 -0.1094127675E+03 -0.13795E-05 0.41237E-05 350 -0.1094127826E+03 -0.11754E-05 0.14678E-04 360 -0.1094127926E+03 -0.78143E-06 0.14088E-04 370 -0.1094127996E+03 -0.45442E-06 0.13657E-04 380 -0.1094128092E+03 -0.56897E-06 0.41283E-04 - 10 steepest descent iterations performed 390 -0.1094128114E+03 -0.85564E-07 0.85924E-07 *** tolerance ok. iteration terminated >>> ITERATION ENDED AT Wed Sep 20 00:46:19 2023 <<< == Summary Of Results == number of electrons: spin up= 14.00000 down= 8.00000 (real space) total energy : -0.1094128114E+03 ( -0.54706E+02/ion) total orbital energy: -0.1890334504E+02 ( -0.85924E+00/electron) hartree energy : 0.1081223063E+03 ( 0.49147E+01/electron) exc-corr energy : -0.2480057629E+02 ( -0.11273E+01/electron) ion-ion energy : 0.2587642968E+02 ( 0.12938E+02/ion) kinetic (planewave) : 0.3624417099E+02 ( 0.16475E+01/electron) V_local (planewave) : -0.2499065042E+03 ( -0.11359E+02/electron) V_nl (planewave) : -0.4948637825E+01 ( -0.22494E+00/electron) V_Coul (planewave) : 0.2162446126E+03 ( 0.98293E+01/electron) V_xc. (planewave) : -0.1653698660E+02 ( -0.75168E+00/electron) Virial Coefficient : -0.1521555454E+01 orbital energies: -0.1417316E+00 ( -3.857eV) -0.1748963E+00 ( -4.759eV) -0.1757809E+00 ( -4.783eV) -0.2621948E+00 ( -7.135eV) -0.2999520E+00 ( -8.162eV) -0.3002610E+00 ( -8.171eV) -0.3374136E+00 ( -9.182eV) -0.2953475E+00 ( -8.037eV) -0.3526710E+00 ( -9.597eV) -0.3072442E+00 ( -8.361eV) -0.3526929E+00 ( -9.597eV) -0.3079866E+00 ( -8.381eV) -0.6794767E+00 ( -18.490eV) -0.6503990E+00 ( -17.698eV) -0.1568279E+01 ( -42.675eV) -0.1490872E+01 ( -40.569eV) -0.1578357E+01 ( -42.950eV) -0.1491941E+01 ( -40.598eV) -0.1579134E+01 ( -42.971eV) -0.1506859E+01 ( -41.004eV) -0.2559115E+01 ( -69.638eV) -0.2490740E+01 ( -67.777eV) Total PSPW energy : -0.1094128114E+03 === Spin Contamination === = 12.000000000000000 = 12.011415230868227 == Center of Charge == spin up ( 0.2332, -0.0007, -0.0007 ) spin down ( 0.8284, -0.0002, -0.0002 ) total ( 0.4496, -0.0005, -0.0005 ) ionic ( 0.4181, 0.0000, 0.0000 ) == Molecular Dipole wrt Center of Mass == mu = ( -0.6944, 0.0114, 0.0114 ) au |mu| = 0.6946 au, 1.7653 Debye output psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-179372.movecs == Timing == cputime in seconds prologue : 0.310978E+02 main loop : 0.894657E+03 epilogue : 0.248696E+01 total : 0.928241E+03 cputime/step: 0.880568E+00 ( 1016 evalulations, 389 linesearches) Time spent doing total step percent total time : 0.928276E+03 0.913657E+00 100.0 % i/o time : 0.108935E+02 0.107220E-01 1.2 % FFTs : 0.276144E+03 0.271795E+00 29.7 % dot products : 0.146371E+02 0.144066E-01 1.6 % geodesic : 0.502154E+02 0.494246E-01 5.4 % ffm_dgemm : 0.587891E+01 0.578633E-02 0.6 % fmf_dgemm : 0.442364E+02 0.435397E-01 4.8 % mmm_dgemm : 0.958258E-01 0.943168E-04 0.0 % m_diagonalize : 0.112935E+00 0.111156E-03 0.0 % exchange correlation : 0.163333E+03 0.160761E+00 17.6 % local pseudopotentials : 0.387216E-02 0.381118E-05 0.0 % non-local pseudopotentials : 0.251175E+02 0.247220E-01 2.7 % structure factors : 0.485649E+00 0.478001E-03 0.1 % phase factors : 0.281334E-04 0.276903E-07 0.0 % masking and packing : 0.109821E+03 0.108092E+00 11.8 % queue fft : 0.330248E+03 0.325048E+00 35.6 % queue fft (serial) : 0.707723E+02 0.696578E-01 7.6 % queue fft (message passing): 0.250489E+03 0.246544E+00 27.0 % non-local psp FFM : 0.850366E+01 0.836974E-02 0.9 % non-local psp FMF : 0.940882E+01 0.926065E-02 1.0 % non-local psp FFM A : 0.347230E+01 0.341762E-02 0.4 % non-local psp FFM B : 0.418729E+01 0.412135E-02 0.5 % >>> JOB COMPLETED AT Wed Sep 20 00:46:21 2023 <<< **************************************************** * * * NWPW PSPW Calculation * * * * [ (Grassmann/Stiefel manifold implementation) ] * * * * [ NorthWest Chemistry implementation ] * * * * version #5.10 06/12/02 * * * * This code was developed by Eric J. Bylaska, * * and was based upon algorithms and code * * developed by the group of Prof. John H. Weare * * * **************************************************** >>> JOB STARTED AT Wed Sep 20 00:46:21 2023 <<< ================ input data ======================== ====================================================== || Some distances are very short. Check coordinates || ====================================================== pseudopotential is not correctly formatted:Eu.vpp Generated formatted_filename: /home/bylaska/Projects/Work/RUNARROWS0/Eu.vpp pseudopotential is not correctly formatted:N.vpp Generated formatted_filename: /home/bylaska/Projects/Work/RUNARROWS0/N.vpp Error reading psi - bad grid nfft : 90 90 90 ngrid: 100 100 100 Error reading psi - bad grid nfft : 90 90 90 ngrid: 100 100 100 Error reading psi - bad grid Grid is being converted: ------------------------ To turn off automatic grid conversion: set nwpw:psi_nogrid .false. old_filename: pspw-pbe-179372.movecs new_filename: pspw-pbe-179372.movecs converting : 90x 90x 90 --> 100x100x100 converting .... psi: 1 spin: 1 converting .... psi: 2 spin: 1 converting .... psi: 3 spin: 1 converting .... psi: 4 spin: 1 converting .... psi: 5 spin: 1 converting .... psi: 6 spin: 1 converting .... psi: 7 spin: 1 converting .... psi: 8 spin: 1 converting .... psi: 9 spin: 1 converting .... psi: 10 spin: 1 converting .... psi: 11 spin: 1 converting .... psi: 12 spin: 1 converting .... psi: 13 spin: 1 converting .... psi: 14 spin: 1 converting .... psi: 1 spin: 2 converting .... psi: 2 spin: 2 converting .... psi: 3 spin: 2 converting .... psi: 4 spin: 2 converting .... psi: 5 spin: 2 converting .... psi: 6 spin: 2 converting .... psi: 7 spin: 2 converting .... psi: 8 spin: 2 input psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-179372.movecs number of processors used: 32 processor grid : 32 x 1 parallel mapping :2d-hilbert parallel mapping : balanced number of threads : 1 parallel io : off options: boundary conditions = aperiodic (version4) electron spin = unrestricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Eu valence charge: 17.0000 lmax= 3 comment : Parameterized Eu TM psp (4f5s5p5d6s6p projectors, 4/6/2022 by EJB) pseudpotential type : 0 highest angular component : 3 local potential used : 0 number of non-local projections: 25 aperiodic cutoff radius : 1.000 semicore corrections included : 0.900 (radius) 10.477 (charge) cutoff = 1.618 1.828 3.813 1.403 2: N valence charge: 5.0000 lmax= 2 comment : Hamann pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 aperiodic cutoff radius : 1.000 cutoff = 0.700 0.700 0.700 total charge: 0.000 atomic composition: Eu : 1 N : 1 number of electrons: spin up= 14 ( 14 per task) down= 8 ( 8 per task) (Fourier space) number of orbitals : spin up= 14 ( 14 per task) down= 8 ( 8 per task) (Fourier space) supercell: cell_name: cell_default lattice: a1=< 19.000 19.000 0.000 > a2=< 19.000 0.000 19.000 > a3=< 0.000 19.000 19.000 > reciprocal: b1=< 0.165 0.165 -0.165 > b2=< 0.165 -0.165 0.165 > b3=< -0.165 0.165 0.165 > lattice: a= 26.870 b= 26.870 c= 26.870 alpha= 60.000 beta= 60.000 gamma= 60.000 omega= 13718.0 density cutoff=100.000 fft=100x100x100( 282860 waves 8839 per task) wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 3616 per task) technical parameters: time step= 5.80 fictitious mass= 400000.0 tolerance=0.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) == Energy Calculation == ============ Grassmann lmbfgs iteration ============ >>> ITERATION STARTED AT Wed Sep 20 00:46:56 2023 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.1122431688E+03 -0.10228E+00 0.10699E+01 - 10 steepest descent iterations performed 20 -0.1126128995E+03 -0.14846E-01 0.92083E-01 - 10 steepest descent iterations performed 30 -0.1126801367E+03 -0.48137E-02 0.31044E-01 40 -0.1127353318E+03 -0.49256E-02 0.15394E+00 - 10 steepest descent iterations performed 50 -0.1128535425E+03 -0.13286E-01 0.81284E-01 - 10 steepest descent iterations performed 60 -0.1129235893E+03 -0.36307E-02 0.10291E-01 70 -0.1129559976E+03 -0.10227E-02 0.10909E-01 80 -0.1129638610E+03 -0.58799E-03 0.14136E-02 90 -0.1129674443E+03 -0.31307E-03 0.14283E-02 100 -0.1129703017E+03 -0.26626E-03 0.32997E-02 110 -0.1129726780E+03 -0.23290E-03 0.53585E-02 120 -0.1129754336E+03 -0.26756E-03 0.13375E-01 - 10 steepest descent iterations performed 130 -0.1129774869E+03 -0.14023E-03 0.39370E-03 140 -0.1129785104E+03 -0.81850E-04 0.93403E-03 150 -0.1129792096E+03 -0.59610E-04 0.13179E-02 160 -0.1129798890E+03 -0.78051E-04 0.28705E-02 - 10 steepest descent iterations performed 170 -0.1129804250E+03 -0.45330E-04 0.17262E-03 180 -0.1129810497E+03 -0.85868E-04 0.17096E-02 - 10 steepest descent iterations performed 190 -0.1129817336E+03 -0.64973E-04 0.44958E-03 200 -0.1129826723E+03 -0.13868E-03 0.43298E-02 - 10 steepest descent iterations performed 210 -0.1129839295E+03 -0.94657E-04 0.37052E-03 220 -0.1129848566E+03 -0.10321E-03 0.21239E-02 - 10 steepest descent iterations performed 230 -0.1129859780E+03 -0.92951E-04 0.65640E-03 240 -0.1129868984E+03 -0.97531E-04 0.27522E-02 - 10 steepest descent iterations performed 250 -0.1129878622E+03 -0.67609E-04 0.26610E-03 260 -0.1129884241E+03 -0.52249E-04 0.10465E-02 270 -0.1129903430E+03 -0.49944E-04 0.22038E-01 280 -0.1129906582E+03 -0.17322E-04 0.57079E-03 290 -0.1129907309E+03 -0.40263E-05 0.35981E-04 300 -0.1129907667E+03 -0.23016E-05 0.69631E-04 310 -0.1129907909E+03 -0.25068E-05 0.70286E-04 - 10 steepest descent iterations performed 320 -0.1129908060E+03 -0.15039E-05 0.41965E-05 330 -0.1129908187E+03 -0.75724E-06 0.15748E-04 340 -0.1129908335E+03 -0.17866E-05 0.50431E-04 - 10 steepest descent iterations performed 350 -0.1129908421E+03 -0.63858E-06 0.20319E-05 360 -0.1129908475E+03 -0.41937E-06 0.89203E-05 370 -0.1129908520E+03 -0.41659E-06 0.14720E-04 380 -0.1129908615E+03 -0.10962E-05 0.97482E-04 - 10 steepest descent iterations performed 390 -0.1129908678E+03 -0.28749E-06 0.90697E-06 400 -0.1129908707E+03 -0.31516E-06 0.28004E-05 - 10 steepest descent iterations performed 410 -0.1129908723E+03 -0.97695E-07 0.48022E-06 420 -0.1129908742E+03 -0.28505E-06 0.67264E-05 - 10 steepest descent iterations performed 430 -0.1129908760E+03 -0.89237E-07 0.36745E-06 440 -0.1129908761E+03 -0.85975E-07 0.75430E-08 *** tolerance ok. iteration terminated >>> ITERATION ENDED AT Wed Sep 20 01:12:48 2023 <<< == Summary Of Results == number of electrons: spin up= 14.00000 down= 8.00000 (real space) total energy : -0.1129908761E+03 ( -0.56495E+02/ion) total orbital energy: -0.1408442896E+02 ( -0.64020E+00/electron) hartree energy : 0.1165722131E+03 ( 0.52987E+01/electron) exc-corr energy : -0.2710686329E+02 ( -0.12321E+01/electron) ion-ion energy : 0.2587642968E+02 ( 0.12938E+02/ion) kinetic (planewave) : 0.8221574379E+02 ( 0.37371E+01/electron) V_local (planewave) : -0.2563618563E+03 ( -0.11653E+02/electron) V_nl (planewave) : -0.5418654308E+02 ( -0.24630E+01/electron) V_Coul (planewave) : 0.2331444261E+03 ( 0.10597E+02/electron) V_xc. (planewave) : -0.1889619954E+02 ( -0.85892E+00/electron) Virial Coefficient : -0.1171310607E+01 orbital energies: -0.1900934E+00 ( -5.173eV) -0.1984030E+00 ( -5.399eV) -0.2177080E+00 ( -5.924eV) -0.2182955E+00 ( -5.940eV) -0.2340898E+00 ( -6.370eV) -0.2406982E+00 ( -6.550eV) -0.2795067E+00 ( -7.606eV) -0.2151016E+00 ( -5.853eV) -0.2948136E+00 ( -8.022eV) -0.2334840E+00 ( -6.353eV) -0.3073870E+00 ( -8.364eV) -0.2349534E+00 ( -6.393eV) -0.5512836E+00 ( -15.001eV) -0.5569579E+00 ( -15.156eV) -0.1087544E+01 ( -29.594eV) -0.1000456E+01 ( -27.224eV) -0.1087655E+01 ( -29.597eV) -0.1001311E+01 ( -27.247eV) -0.1116435E+01 ( -30.380eV) -0.1054762E+01 ( -28.702eV) -0.1932785E+01 ( -52.594eV) -0.1830705E+01 ( -49.816eV) Total PSPW energy : -0.1129908761E+03 === Spin Contamination === = 12.000000000000000 = 12.151269830661118 == Center of Charge == spin up ( 0.2091, -0.0017, -0.0017 ) spin down ( 0.9745, -0.0024, -0.0024 ) total ( 0.4874, -0.0020, -0.0020 ) ionic ( 0.4181, 0.0000, 0.0000 ) == Molecular Dipole wrt Center of Mass == mu = ( -1.5259, 0.0434, 0.0434 ) au |mu| = 1.5271 au, 3.8813 Debye Translation force removed: ( -0.03621 0.00354 0.00348) ============= Ion Gradients ================= Ion Forces: 1 Eu ( 0.003207 0.000265 0.000260 ) 2 N ( -0.035020 -0.002891 -0.002836 ) C.O.M. ( 0.000000 -0.000000 0.000000 ) =============================================== |F| = 0.354008E-01 |F|/nion = 0.177004E-01 max|Fatom|= 0.352533E-01 ( 1.813eV/Angstrom) output psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-179372.movecs == Timing == cputime in seconds prologue : 0.348541E+02 main loop : 0.155175E+04 epilogue : 0.249181E+01 total : 0.158909E+04 cputime/step: 0.138302E+01 ( 1122 evalulations, 431 linesearches) Time spent doing total step percent total time : 0.158913E+04 0.141633E+01 100.0 % i/o time : 0.134718E+02 0.120070E-01 0.8 % FFTs : 0.468755E+03 0.417785E+00 29.5 % dot products : 0.316226E+02 0.281841E-01 2.0 % geodesic : 0.100473E+03 0.895481E-01 6.3 % ffm_dgemm : 0.109682E+02 0.977559E-02 0.7 % fmf_dgemm : 0.896228E+02 0.798777E-01 5.6 % mmm_dgemm : 0.121638E+00 0.108412E-03 0.0 % m_diagonalize : 0.122929E+00 0.109562E-03 0.0 % exchange correlation : 0.280748E+03 0.250221E+00 17.7 % local pseudopotentials : 0.215600E-01 0.192156E-04 0.0 % non-local pseudopotentials : 0.520459E+02 0.463867E-01 3.3 % structure factors : 0.165682E+01 0.147667E-02 0.1 % phase factors : 0.410080E-04 0.365490E-07 0.0 % masking and packing : 0.162169E+03 0.144535E+00 10.2 % queue fft : 0.574487E+03 0.512020E+00 36.2 % queue fft (serial) : 0.118430E+03 0.105552E+00 7.5 % queue fft (message passing): 0.438122E+03 0.390483E+00 27.6 % non-local psp FFM : 0.182435E+02 0.162598E-01 1.1 % non-local psp FMF : 0.190016E+02 0.169355E-01 1.2 % non-local psp FFM A : 0.700119E+01 0.623992E-02 0.4 % non-local psp FFM B : 0.923959E+01 0.823493E-02 0.6 % >>> JOB COMPLETED AT Wed Sep 20 01:12:50 2023 <<< no constraints, skipping 0.0000000000000000 @ Step Energy Delta E Gmax Grms Xrms Xmax Walltime @ ---- ---------------- -------- -------- -------- -------- -------- -------- @ 0 -112.99087610 0.0D+00 0.01911 0.01911 0.00000 0.00000 2625.9 Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.73826 0.01911 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 **************************************************** * * * NWPW PSPW Calculation * * * * [ (Grassmann/Stiefel manifold implementation) ] * * * * [ NorthWest Chemistry implementation ] * * * * version #5.10 06/12/02 * * * * This code was developed by Eric J. Bylaska, * * and was based upon algorithms and code * * developed by the group of Prof. John H. Weare * * * **************************************************** >>> JOB STARTED AT Wed Sep 20 01:12:51 2023 <<< ================ input data ======================== ====================================================== || Some distances are very short. Check coordinates || ====================================================== input psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-179372.movecs number of processors used: 32 processor grid : 32 x 1 parallel mapping :2d-hilbert parallel mapping : balanced number of threads : 1 parallel io : off options: boundary conditions = aperiodic (version4) electron spin = unrestricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Eu valence charge: 17.0000 lmax= 3 comment : Parameterized Eu TM psp (4f5s5p5d6s6p projectors, 4/6/2022 by EJB) pseudpotential type : 0 highest angular component : 3 local potential used : 0 number of non-local projections: 25 aperiodic cutoff radius : 1.000 semicore corrections included : 0.900 (radius) 10.477 (charge) cutoff = 1.618 1.828 3.813 1.403 2: N valence charge: 5.0000 lmax= 2 comment : Hamann pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 aperiodic cutoff radius : 1.000 cutoff = 0.700 0.700 0.700 total charge: 0.000 atomic composition: Eu : 1 N : 1 number of electrons: spin up= 14 ( 14 per task) down= 8 ( 8 per task) (Fourier space) number of orbitals : spin up= 14 ( 14 per task) down= 8 ( 8 per task) (Fourier space) supercell: cell_name: cell_default lattice: a1=< 19.000 19.000 0.000 > a2=< 19.000 0.000 19.000 > a3=< 0.000 19.000 19.000 > reciprocal: b1=< 0.165 0.165 -0.165 > b2=< 0.165 -0.165 0.165 > b3=< -0.165 0.165 0.165 > lattice: a= 26.870 b= 26.870 c= 26.870 alpha= 60.000 beta= 60.000 gamma= 60.000 omega= 13718.0 density cutoff=100.000 fft=100x100x100( 282860 waves 8839 per task) wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 3616 per task) technical parameters: time step= 5.80 fictitious mass= 400000.0 tolerance=0.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) == Energy Calculation == ============ Grassmann lmbfgs iteration ============ >>> ITERATION STARTED AT Wed Sep 20 01:13:13 2023 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.1129911390E+03 -0.14038E-04 0.16200E-02 20 -0.1129911731E+03 -0.12462E-05 0.16873E-05 30 -0.1129911808E+03 -0.47594E-06 0.17961E-05 40 -0.1129911843E+03 -0.30015E-06 0.30945E-05 50 -0.1129911876E+03 -0.36477E-06 0.10085E-04 - 10 steepest descent iterations performed 60 -0.1129911897E+03 -0.15180E-06 0.54966E-06 70 -0.1129911915E+03 -0.21685E-06 0.39161E-05 - 10 steepest descent iterations performed 80 -0.1129911929E+03 -0.10208E-06 0.54619E-06 90 -0.1129911941E+03 -0.12308E-06 0.31749E-05 - 10 steepest descent iterations performed 100 -0.1129911946E+03 -0.91963E-07 0.18060E-07 *** tolerance ok. iteration terminated >>> ITERATION ENDED AT Wed Sep 20 01:18:50 2023 <<< == Summary Of Results == number of electrons: spin up= 14.00000 down= 8.00000 (real space) total energy : -0.1129911946E+03 ( -0.56496E+02/ion) total orbital energy: -0.1407930947E+02 ( -0.63997E+00/electron) hartree energy : 0.1167074747E+03 ( 0.53049E+01/electron) exc-corr energy : -0.2711079766E+02 ( -0.12323E+01/electron) ion-ion energy : 0.2600436074E+02 ( 0.13002E+02/ion) kinetic (planewave) : 0.8222638841E+02 ( 0.37376E+01/electron) V_local (planewave) : -0.2566429126E+03 ( -0.11666E+02/electron) V_nl (planewave) : -0.5417570812E+02 ( -0.24625E+01/electron) V_Coul (planewave) : 0.2334149493E+03 ( 0.10610E+02/electron) V_xc. (planewave) : -0.1890202644E+02 ( -0.85918E+00/electron) Virial Coefficient : -0.1171226169E+01 orbital energies: -0.1892467E+00 ( -5.150eV) -0.1977890E+00 ( -5.382eV) -0.2177626E+00 ( -5.926eV) -0.2180868E+00 ( -5.934eV) -0.2338634E+00 ( -6.364eV) -0.2418725E+00 ( -6.582eV) -0.2803162E+00 ( -7.628eV) -0.2157122E+00 ( -5.870eV) -0.2933470E+00 ( -7.982eV) -0.2348130E+00 ( -6.390eV) -0.3058386E+00 ( -8.322eV) -0.2361801E+00 ( -6.427eV) -0.5508867E+00 ( -14.991eV) -0.5556430E+00 ( -15.120eV) -0.1086414E+01 ( -29.563eV) -0.9995600E+00 ( -27.200eV) -0.1086473E+01 ( -29.565eV) -0.1000285E+01 ( -27.219eV) -0.1117243E+01 ( -30.402eV) -0.1056098E+01 ( -28.738eV) -0.1931847E+01 ( -52.569eV) -0.1830032E+01 ( -49.798eV) Total PSPW energy : -0.1129911946E+03 === Spin Contamination === = 12.000000000000000 = 12.144325686306786 == Center of Charge == spin up ( 0.2153, -0.0018, -0.0018 ) spin down ( 0.9736, -0.0023, -0.0023 ) total ( 0.4911, -0.0020, -0.0020 ) ionic ( 0.4225, 0.0000, 0.0000 ) == Molecular Dipole wrt Center of Mass == mu = ( -1.5090, 0.0434, 0.0434 ) au |mu| = 1.5103 au, 3.8385 Debye output psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-179372.movecs == Timing == cputime in seconds prologue : 0.227431E+02 main loop : 0.337176E+03 epilogue : 0.244551E+01 total : 0.362365E+03 cputime/step: 0.137623E+01 ( 245 evalulations, 93 linesearches) Time spent doing total step percent total time : 0.362399E+03 0.147918E+01 100.0 % i/o time : 0.353783E+01 0.144401E-01 1.0 % FFTs : 0.101692E+03 0.415071E+00 28.1 % dot products : 0.621654E+01 0.253736E-01 1.7 % geodesic : 0.207317E+02 0.846193E-01 5.7 % ffm_dgemm : 0.235176E+01 0.959902E-02 0.6 % fmf_dgemm : 0.193839E+02 0.791181E-01 5.3 % mmm_dgemm : 0.259382E-01 0.105870E-03 0.0 % m_diagonalize : 0.272648E-01 0.111285E-03 0.0 % exchange correlation : 0.611844E+02 0.249732E+00 16.9 % local pseudopotentials : 0.677514E-02 0.276536E-04 0.0 % non-local pseudopotentials : 0.113669E+02 0.463954E-01 3.1 % structure factors : 0.350038E+00 0.142873E-02 0.1 % phase factors : 0.429153E-04 0.175165E-06 0.0 % masking and packing : 0.375077E+02 0.153093E+00 10.3 % queue fft : 0.124426E+03 0.507862E+00 34.3 % queue fft (serial) : 0.261976E+02 0.106929E+00 7.2 % queue fft (message passing): 0.941095E+02 0.384120E+00 26.0 % non-local psp FFM : 0.399650E+01 0.163123E-01 1.1 % non-local psp FMF : 0.415986E+01 0.169790E-01 1.1 % non-local psp FFM A : 0.152723E+01 0.623360E-02 0.4 % non-local psp FFM B : 0.203404E+01 0.830220E-02 0.6 % >>> JOB COMPLETED AT Wed Sep 20 01:18:53 2023 <<< Line search: step= 1.00 grad=-3.1D-04 hess=-9.7D-06 energy= -112.991195 mode=negative new step= 2.00 predicted energy= -112.991532 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 -------- Step 1 -------- 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 -0.16527484 0.00000000 0.00000000 2 N 7.0000 1.55588604 0.00000000 0.00000000 Atomic Mass ----------- Eu 152.920900 N 14.003070 Effective nuclear repulsion energy (a.u.) 135.5870741281 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 0.9049662855 0.0000000000 0.0000000000 **************************************************** * * * NWPW PSPW Calculation * * * * [ (Grassmann/Stiefel manifold implementation) ] * * * * [ NorthWest Chemistry implementation ] * * * * version #5.10 06/12/02 * * * * This code was developed by Eric J. Bylaska, * * and was based upon algorithms and code * * developed by the group of Prof. John H. Weare * * * **************************************************** >>> JOB STARTED AT Wed Sep 20 01:18:53 2023 <<< ================ input data ======================== ====================================================== || Some distances are very short. Check coordinates || ====================================================== input psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-179372.movecs number of processors used: 32 processor grid : 32 x 1 parallel mapping :2d-hilbert parallel mapping : balanced number of threads : 1 parallel io : off options: boundary conditions = aperiodic (version4) electron spin = unrestricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Eu valence charge: 17.0000 lmax= 3 comment : Parameterized Eu TM psp (4f5s5p5d6s6p projectors, 4/6/2022 by EJB) pseudpotential type : 0 highest angular component : 3 local potential used : 0 number of non-local projections: 25 aperiodic cutoff radius : 1.000 semicore corrections included : 0.900 (radius) 10.477 (charge) cutoff = 1.618 1.828 3.813 1.403 2: N valence charge: 5.0000 lmax= 2 comment : Hamann pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 aperiodic cutoff radius : 1.000 cutoff = 0.700 0.700 0.700 total charge: 0.000 atomic composition: Eu : 1 N : 1 number of electrons: spin up= 14 ( 14 per task) down= 8 ( 8 per task) (Fourier space) number of orbitals : spin up= 14 ( 14 per task) down= 8 ( 8 per task) (Fourier space) supercell: cell_name: cell_default lattice: a1=< 19.000 19.000 0.000 > a2=< 19.000 0.000 19.000 > a3=< 0.000 19.000 19.000 > reciprocal: b1=< 0.165 0.165 -0.165 > b2=< 0.165 -0.165 0.165 > b3=< -0.165 0.165 0.165 > lattice: a= 26.870 b= 26.870 c= 26.870 alpha= 60.000 beta= 60.000 gamma= 60.000 omega= 13718.0 density cutoff=100.000 fft=100x100x100( 282860 waves 8839 per task) wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 3616 per task) technical parameters: time step= 5.80 fictitious mass= 400000.0 tolerance=0.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) == Energy Calculation == ============ Grassmann lmbfgs iteration ============ >>> ITERATION STARTED AT Wed Sep 20 01:19:16 2023 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.1129913280E+03 -0.14013E-04 0.16144E-02 20 -0.1129913624E+03 -0.12281E-05 0.16993E-05 30 -0.1129913697E+03 -0.46775E-06 0.17591E-05 40 -0.1129913735E+03 -0.33405E-06 0.37943E-05 50 -0.1129913768E+03 -0.33646E-06 0.93433E-05 - 10 steepest descent iterations performed 60 -0.1129913790E+03 -0.16682E-06 0.53794E-06 70 -0.1129913809E+03 -0.22445E-06 0.37647E-05 - 10 steepest descent iterations performed 80 -0.1129913823E+03 -0.10003E-06 0.49680E-06 90 -0.1129913833E+03 -0.10191E-06 0.22713E-05 - 10 steepest descent iterations performed 100 -0.1129913837E+03 -0.95019E-07 0.79009E-08 *** tolerance ok. iteration terminated >>> ITERATION ENDED AT Wed Sep 20 01:24:59 2023 <<< == Summary Of Results == number of electrons: spin up= 14.00000 down= 8.00000 (real space) total energy : -0.1129913837E+03 ( -0.56496E+02/ion) total orbital energy: -0.1407318821E+02 ( -0.63969E+00/electron) hartree energy : 0.1168448891E+03 ( 0.53111E+01/electron) exc-corr energy : -0.2711494068E+02 ( -0.12325E+01/electron) ion-ion energy : 0.2613356304E+02 ( 0.13067E+02/ion) kinetic (planewave) : 0.8223791601E+02 ( 0.37381E+01/electron) V_local (planewave) : -0.2569279365E+03 ( -0.11679E+02/electron) V_nl (planewave) : -0.5416487463E+02 ( -0.24620E+01/electron) V_Coul (planewave) : 0.2336897782E+03 ( 0.10622E+02/electron) V_xc. (planewave) : -0.1890807124E+02 ( -0.85946E+00/electron) Virial Coefficient : -0.1171127734E+01 orbital energies: -0.1884268E+00 ( -5.127eV) -0.1971708E+00 ( -5.365eV) -0.2175412E+00 ( -5.920eV) -0.2178152E+00 ( -5.927eV) -0.2335839E+00 ( -6.356eV) -0.2430798E+00 ( -6.615eV) -0.2808487E+00 ( -7.642eV) -0.2163896E+00 ( -5.888eV) -0.2916026E+00 ( -7.935eV) -0.2362188E+00 ( -6.428eV) -0.3044908E+00 ( -8.286eV) -0.2374749E+00 ( -6.462eV) -0.5504329E+00 ( -14.978eV) -0.5543505E+00 ( -15.085eV) -0.1085214E+01 ( -29.530eV) -0.9985981E+00 ( -27.173eV) -0.1085237E+01 ( -29.531eV) -0.9991144E+00 ( -27.188eV) -0.1118078E+01 ( -30.425eV) -0.1057413E+01 ( -28.774eV) -0.1930848E+01 ( -52.541eV) -0.1829260E+01 ( -49.777eV) Total PSPW energy : -0.1129913837E+03 === Spin Contamination === = 12.000000000000000 = 12.138191111001216 == Center of Charge == spin up ( 0.2212, -0.0020, -0.0020 ) spin down ( 0.9730, -0.0023, -0.0023 ) total ( 0.4946, -0.0021, -0.0021 ) ionic ( 0.4269, 0.0000, 0.0000 ) == Molecular Dipole wrt Center of Mass == mu = ( -1.4893, 0.0459, 0.0458 ) au |mu| = 1.4907 au, 3.7887 Debye Translation force removed: ( -0.05240 0.01223 0.01227) ============= Ion Gradients ================= Ion Forces: 1 Eu ( 0.000695 0.001086 0.001089 ) 2 N ( -0.007586 -0.011860 -0.011896 ) C.O.M. ( -0.000000 0.000000 -0.000000 ) =============================================== |F| = 0.185084E-01 |F|/nion = 0.925420E-02 max|Fatom|= 0.184313E-01 ( 0.948eV/Angstrom) output psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-179372.movecs == Timing == cputime in seconds prologue : 0.227551E+02 main loop : 0.343041E+03 epilogue : 0.223213E+01 total : 0.368028E+03 cputime/step: 0.137767E+01 ( 249 evalulations, 92 linesearches) Time spent doing total step percent total time : 0.368061E+03 0.147816E+01 100.0 % i/o time : 0.331633E+01 0.133186E-01 0.9 % FFTs : 0.103875E+03 0.417169E+00 28.2 % dot products : 0.638013E+01 0.256230E-01 1.7 % geodesic : 0.205079E+02 0.823610E-01 5.6 % ffm_dgemm : 0.223721E+01 0.898476E-02 0.6 % fmf_dgemm : 0.192581E+02 0.773419E-01 5.2 % mmm_dgemm : 0.259045E-01 0.104034E-03 0.0 % m_diagonalize : 0.265295E-01 0.106544E-03 0.0 % exchange correlation : 0.616431E+02 0.247562E+00 16.7 % local pseudopotentials : 0.211003E-01 0.847401E-04 0.0 % non-local pseudopotentials : 0.118803E+02 0.477121E-01 3.2 % structure factors : 0.368804E+00 0.148114E-02 0.1 % phase factors : 0.419617E-04 0.168521E-06 0.0 % masking and packing : 0.374399E+02 0.150361E+00 10.2 % queue fft : 0.127278E+03 0.511157E+00 34.6 % queue fft (serial) : 0.255743E+02 0.102708E+00 6.9 % queue fft (message passing): 0.978018E+02 0.392778E+00 26.6 % non-local psp FFM : 0.427275E+01 0.171596E-01 1.2 % non-local psp FMF : 0.422502E+01 0.169679E-01 1.1 % non-local psp FFM A : 0.154153E+01 0.619088E-02 0.4 % non-local psp FFM B : 0.222107E+01 0.891996E-02 0.6 % >>> JOB COMPLETED AT Wed Sep 20 01:25:01 2023 <<< no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 1 -112.99138370 -5.1D-04 0.00414 0.00414 0.00933 0.01616 3356.5 Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.72116 0.00414 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 **************************************************** * * * NWPW PSPW Calculation * * * * [ (Grassmann/Stiefel manifold implementation) ] * * * * [ NorthWest Chemistry implementation ] * * * * version #5.10 06/12/02 * * * * This code was developed by Eric J. Bylaska, * * and was based upon algorithms and code * * developed by the group of Prof. John H. Weare * * * **************************************************** >>> JOB STARTED AT Wed Sep 20 01:25:01 2023 <<< ================ input data ======================== ====================================================== || Some distances are very short. Check coordinates || ====================================================== input psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-179372.movecs number of processors used: 32 processor grid : 32 x 1 parallel mapping :2d-hilbert parallel mapping : balanced number of threads : 1 parallel io : off options: boundary conditions = aperiodic (version4) electron spin = unrestricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Eu valence charge: 17.0000 lmax= 3 comment : Parameterized Eu TM psp (4f5s5p5d6s6p projectors, 4/6/2022 by EJB) pseudpotential type : 0 highest angular component : 3 local potential used : 0 number of non-local projections: 25 aperiodic cutoff radius : 1.000 semicore corrections included : 0.900 (radius) 10.477 (charge) cutoff = 1.618 1.828 3.813 1.403 2: N valence charge: 5.0000 lmax= 2 comment : Hamann pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 aperiodic cutoff radius : 1.000 cutoff = 0.700 0.700 0.700 total charge: 0.000 atomic composition: Eu : 1 N : 1 number of electrons: spin up= 14 ( 14 per task) down= 8 ( 8 per task) (Fourier space) number of orbitals : spin up= 14 ( 14 per task) down= 8 ( 8 per task) (Fourier space) supercell: cell_name: cell_default lattice: a1=< 19.000 19.000 0.000 > a2=< 19.000 0.000 19.000 > a3=< 0.000 19.000 19.000 > reciprocal: b1=< 0.165 0.165 -0.165 > b2=< 0.165 -0.165 0.165 > b3=< -0.165 0.165 0.165 > lattice: a= 26.870 b= 26.870 c= 26.870 alpha= 60.000 beta= 60.000 gamma= 60.000 omega= 13718.0 density cutoff=100.000 fft=100x100x100( 282860 waves 8839 per task) wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 3616 per task) technical parameters: time step= 5.80 fictitious mass= 400000.0 tolerance=0.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) == Energy Calculation == ============ Grassmann lmbfgs iteration ============ >>> ITERATION STARTED AT Wed Sep 20 01:25:24 2023 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.1129913676E+03 -0.42917E-05 0.49340E-03 20 -0.1129913782E+03 -0.37854E-06 0.56342E-06 30 -0.1129913805E+03 -0.16458E-06 0.67006E-06 40 -0.1129913822E+03 -0.17606E-06 0.25437E-05 - 10 steepest descent iterations performed 50 -0.1129913827E+03 -0.97016E-07 0.22977E-07 *** tolerance ok. iteration terminated >>> ITERATION ENDED AT Wed Sep 20 01:27:59 2023 <<< == Summary Of Results == number of electrons: spin up= 14.00000 down= 8.00000 (real space) total energy : -0.1129913827E+03 ( -0.56496E+02/ion) total orbital energy: -0.1407064461E+02 ( -0.63957E+00/electron) hartree energy : 0.1169204759E+03 ( 0.53146E+01/electron) exc-corr energy : -0.2711709541E+02 ( -0.12326E+01/electron) ion-ion energy : 0.2620556526E+02 ( 0.13103E+02/ion) kinetic (planewave) : 0.8224136974E+02 ( 0.37382E+01/electron) V_local (planewave) : -0.2570858844E+03 ( -0.11686E+02/electron) V_nl (planewave) : -0.5415581380E+02 ( -0.24616E+01/electron) V_Coul (planewave) : 0.2338409518E+03 ( 0.10629E+02/electron) V_xc. (planewave) : -0.1891126794E+02 ( -0.85960E+00/electron) Virial Coefficient : -0.1171089619E+01 orbital energies: -0.1879721E+00 ( -5.115eV) -0.1968582E+00 ( -5.357eV) -0.2172366E+00 ( -5.911eV) -0.2178509E+00 ( -5.928eV) -0.2334869E+00 ( -6.354eV) -0.2438014E+00 ( -6.634eV) -0.2810300E+00 ( -7.647eV) -0.2167339E+00 ( -5.898eV) -0.2908011E+00 ( -7.913eV) -0.2370206E+00 ( -6.450eV) -0.3039597E+00 ( -8.271eV) -0.2382314E+00 ( -6.483eV) -0.5501841E+00 ( -14.971eV) -0.5536117E+00 ( -15.065eV) -0.1084578E+01 ( -29.513eV) -0.9981054E+00 ( -27.160eV) -0.1084630E+01 ( -29.515eV) -0.9985461E+00 ( -27.172eV) -0.1118588E+01 ( -30.439eV) -0.1058173E+01 ( -28.795eV) -0.1930349E+01 ( -52.528eV) -0.1828898E+01 ( -49.767eV) Total PSPW energy : -0.1129913827E+03 === Spin Contamination === = 12.000000000000000 = 12.134617610987609 == Center of Charge == spin up ( 0.2242, -0.0022, -0.0022 ) spin down ( 0.9727, -0.0022, -0.0022 ) total ( 0.4964, -0.0022, -0.0022 ) ionic ( 0.4293, 0.0000, 0.0000 ) == Molecular Dipole wrt Center of Mass == mu = ( -1.4761, 0.0479, 0.0478 ) au |mu| = 1.4776 au, 3.7555 Debye output psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-179372.movecs == Timing == cputime in seconds prologue : 0.227412E+02 main loop : 0.155598E+03 epilogue : 0.255717E+01 total : 0.180897E+03 cputime/step: 0.138927E+01 ( 112 evalulations, 43 linesearches) Time spent doing total step percent total time : 0.180932E+03 0.161546E+01 100.0 % i/o time : 0.365046E+01 0.325934E-01 2.0 % FFTs : 0.475235E+02 0.424317E+00 26.3 % dot products : 0.289315E+01 0.258317E-01 1.6 % geodesic : 0.962384E+01 0.859271E-01 5.3 % ffm_dgemm : 0.103402E+01 0.923233E-02 0.6 % fmf_dgemm : 0.899510E+01 0.803134E-01 5.0 % mmm_dgemm : 0.113438E-01 0.101284E-03 0.0 % m_diagonalize : 0.130031E-01 0.116099E-03 0.0 % exchange correlation : 0.288090E+02 0.257223E+00 15.9 % local pseudopotentials : 0.728726E-02 0.650649E-04 0.0 % non-local pseudopotentials : 0.524792E+01 0.468564E-01 2.9 % structure factors : 0.164651E+00 0.147010E-02 0.1 % phase factors : 0.467290E-04 0.417224E-06 0.0 % masking and packing : 0.169093E+02 0.150976E+00 9.3 % queue fft : 0.570697E+02 0.509551E+00 31.5 % queue fft (serial) : 0.118359E+02 0.105678E+00 6.5 % queue fft (message passing): 0.433741E+02 0.387269E+00 24.0 % non-local psp FFM : 0.188130E+01 0.167973E-01 1.0 % non-local psp FMF : 0.190503E+01 0.170092E-01 1.1 % non-local psp FFM A : 0.698151E+00 0.623349E-02 0.4 % non-local psp FFM B : 0.939344E+00 0.838700E-02 0.5 % >>> JOB COMPLETED AT Wed Sep 20 01:28:02 2023 <<< Line search: step= 1.00 grad=-3.7D-05 hess= 3.8D-05 energy= -112.991383 mode=bracket new step= 0.49 predicted energy= -112.991393 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 -------- Step 2 -------- 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 -0.16412294 0.00000000 0.00000000 2 N 7.0000 1.55473414 0.00000000 0.00000000 Atomic Mass ----------- Eu 152.920900 N 14.003070 Effective nuclear repulsion energy (a.u.) 135.7688024951 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 1.0268655453 0.0000000000 0.0000000000 **************************************************** * * * NWPW PSPW Calculation * * * * [ (Grassmann/Stiefel manifold implementation) ] * * * * [ NorthWest Chemistry implementation ] * * * * version #5.10 06/12/02 * * * * This code was developed by Eric J. Bylaska, * * and was based upon algorithms and code * * developed by the group of Prof. John H. Weare * * * **************************************************** >>> JOB STARTED AT Wed Sep 20 01:28:02 2023 <<< ================ input data ======================== ====================================================== || Some distances are very short. Check coordinates || ====================================================== input psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-179372.movecs number of processors used: 32 processor grid : 32 x 1 parallel mapping :2d-hilbert parallel mapping : balanced number of threads : 1 parallel io : off options: boundary conditions = aperiodic (version4) electron spin = unrestricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Eu valence charge: 17.0000 lmax= 3 comment : Parameterized Eu TM psp (4f5s5p5d6s6p projectors, 4/6/2022 by EJB) pseudpotential type : 0 highest angular component : 3 local potential used : 0 number of non-local projections: 25 aperiodic cutoff radius : 1.000 semicore corrections included : 0.900 (radius) 10.477 (charge) cutoff = 1.618 1.828 3.813 1.403 2: N valence charge: 5.0000 lmax= 2 comment : Hamann pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 aperiodic cutoff radius : 1.000 cutoff = 0.700 0.700 0.700 total charge: 0.000 atomic composition: Eu : 1 N : 1 number of electrons: spin up= 14 ( 14 per task) down= 8 ( 8 per task) (Fourier space) number of orbitals : spin up= 14 ( 14 per task) down= 8 ( 8 per task) (Fourier space) supercell: cell_name: cell_default lattice: a1=< 19.000 19.000 0.000 > a2=< 19.000 0.000 19.000 > a3=< 0.000 19.000 19.000 > reciprocal: b1=< 0.165 0.165 -0.165 > b2=< 0.165 -0.165 0.165 > b3=< -0.165 0.165 0.165 > lattice: a= 26.870 b= 26.870 c= 26.870 alpha= 60.000 beta= 60.000 gamma= 60.000 omega= 13718.0 density cutoff=100.000 fft=100x100x100( 282860 waves 8839 per task) wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 3616 per task) technical parameters: time step= 5.80 fictitious mass= 400000.0 tolerance=0.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) == Energy Calculation == ============ Grassmann lmbfgs iteration ============ >>> ITERATION STARTED AT Wed Sep 20 01:28:25 2023 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.1129913904E+03 -0.11707E-05 0.12982E-03 20 -0.1129913938E+03 -0.18184E-06 0.19736E-06 30 -0.1129913949E+03 -0.65156E-07 0.33037E-06 40 -0.1129913950E+03 -0.62082E-07 0.37678E-08 *** tolerance ok. iteration terminated >>> ITERATION ENDED AT Wed Sep 20 01:30:06 2023 <<< == Summary Of Results == number of electrons: spin up= 14.00000 down= 8.00000 (real space) total energy : -0.1129913950E+03 ( -0.56496E+02/ion) total orbital energy: -0.1407228327E+02 ( -0.63965E+00/electron) hartree energy : 0.1168813921E+03 ( 0.53128E+01/electron) exc-corr energy : -0.2711592533E+02 ( -0.12325E+01/electron) ion-ion energy : 0.2616859005E+02 ( 0.13084E+02/ion) kinetic (planewave) : 0.8223742553E+02 ( 0.37381E+01/electron) V_local (planewave) : -0.2570045968E+03 ( -0.11682E+02/electron) V_nl (planewave) : -0.5415828046E+02 ( -0.24617E+01/electron) V_Coul (planewave) : 0.2337627841E+03 ( 0.10626E+02/electron) V_xc. (planewave) : -0.1890961561E+02 ( -0.85953E+00/electron) Virial Coefficient : -0.1171117751E+01 orbital energies: -0.1882118E+00 ( -5.122eV) -0.1970452E+00 ( -5.362eV) -0.2174755E+00 ( -5.918eV) -0.2178606E+00 ( -5.928eV) -0.2335271E+00 ( -6.355eV) -0.2434144E+00 ( -6.624eV) -0.2811065E+00 ( -7.649eV) -0.2165918E+00 ( -5.894eV) -0.2911175E+00 ( -7.922eV) -0.2366262E+00 ( -6.439eV) -0.3042587E+00 ( -8.279eV) -0.2378423E+00 ( -6.472eV) -0.5503023E+00 ( -14.975eV) -0.5540219E+00 ( -15.076eV) -0.1084887E+01 ( -29.521eV) -0.9983750E+00 ( -27.167eV) -0.1084953E+01 ( -29.523eV) -0.9987830E+00 ( -27.178eV) -0.1118359E+01 ( -30.432eV) -0.1057813E+01 ( -28.785eV) -0.1930624E+01 ( -52.535eV) -0.1829087E+01 ( -49.772eV) Total PSPW energy : -0.1129913950E+03 === Spin Contamination === = 12.000000000000000 = 12.136521466668968 == Center of Charge == spin up ( 0.2227, -0.0021, -0.0021 ) spin down ( 0.9730, -0.0022, -0.0022 ) total ( 0.4955, -0.0021, -0.0021 ) ionic ( 0.4281, 0.0000, 0.0000 ) == Molecular Dipole wrt Center of Mass == mu = ( -1.4842, 0.0467, 0.0467 ) au |mu| = 1.4857 au, 3.7759 Debye Translation force removed: ( -0.05852 0.01140 0.01144) ============= Ion Gradients ================= Ion Forces: 1 Eu ( -0.000037 0.001013 0.001017 ) 2 N ( 0.000409 -0.011066 -0.011108 ) C.O.M. ( 0.000000 0.000000 0.000000 ) =============================================== |F| = 0.157503E-01 |F|/nion = 0.787513E-02 max|Fatom|= 0.156846E-01 ( 0.807eV/Angstrom) output psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-179372.movecs == Timing == cputime in seconds prologue : 0.227553E+02 main loop : 0.101689E+03 epilogue : 0.260184E+01 total : 0.127046E+03 cputime/step: 0.141235E+01 ( 72 evalulations, 31 linesearches) Time spent doing total step percent total time : 0.127080E+03 0.176500E+01 100.0 % i/o time : 0.368700E+01 0.512084E-01 2.9 % FFTs : 0.304443E+02 0.422838E+00 24.0 % dot products : 0.210617E+01 0.292523E-01 1.7 % geodesic : 0.682607E+01 0.948065E-01 5.4 % ffm_dgemm : 0.673151E+00 0.934932E-02 0.5 % fmf_dgemm : 0.630437E+01 0.875607E-01 5.0 % mmm_dgemm : 0.680852E-02 0.945628E-04 0.0 % m_diagonalize : 0.944804E-02 0.131223E-03 0.0 % exchange correlation : 0.181669E+02 0.252318E+00 14.3 % local pseudopotentials : 0.207851E-01 0.288682E-03 0.0 % non-local pseudopotentials : 0.349652E+01 0.485628E-01 2.8 % structure factors : 0.119869E+00 0.166485E-02 0.1 % phase factors : 0.441074E-04 0.612603E-06 0.0 % masking and packing : 0.115758E+02 0.160775E+00 9.1 % queue fft : 0.371495E+02 0.515966E+00 29.2 % queue fft (serial) : 0.734324E+01 0.101989E+00 5.8 % queue fft (message passing): 0.285912E+02 0.397100E+00 22.5 % non-local psp FFM : 0.119546E+01 0.166036E-01 0.9 % non-local psp FMF : 0.122440E+01 0.170056E-01 1.0 % non-local psp FFM A : 0.446570E+00 0.620236E-02 0.4 % non-local psp FFM B : 0.624521E+00 0.867390E-02 0.5 % >>> JOB COMPLETED AT Wed Sep 20 01:30:09 2023 <<< no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 2 -112.99139500 -1.1D-05 0.00022 0.00022 0.00126 0.00218 3664.7 ok ok Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.71886 -0.00022 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 **************************************************** * * * NWPW PSPW Calculation * * * * [ (Grassmann/Stiefel manifold implementation) ] * * * * [ NorthWest Chemistry implementation ] * * * * version #5.10 06/12/02 * * * * This code was developed by Eric J. Bylaska, * * and was based upon algorithms and code * * developed by the group of Prof. John H. Weare * * * **************************************************** >>> JOB STARTED AT Wed Sep 20 01:30:09 2023 <<< ================ input data ======================== ====================================================== || Some distances are very short. Check coordinates || ====================================================== input psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-179372.movecs number of processors used: 32 processor grid : 32 x 1 parallel mapping :2d-hilbert parallel mapping : balanced number of threads : 1 parallel io : off options: boundary conditions = aperiodic (version4) electron spin = unrestricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Eu valence charge: 17.0000 lmax= 3 comment : Parameterized Eu TM psp (4f5s5p5d6s6p projectors, 4/6/2022 by EJB) pseudpotential type : 0 highest angular component : 3 local potential used : 0 number of non-local projections: 25 aperiodic cutoff radius : 1.000 semicore corrections included : 0.900 (radius) 10.477 (charge) cutoff = 1.618 1.828 3.813 1.403 2: N valence charge: 5.0000 lmax= 2 comment : Hamann pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 aperiodic cutoff radius : 1.000 cutoff = 0.700 0.700 0.700 total charge: 0.000 atomic composition: Eu : 1 N : 1 number of electrons: spin up= 14 ( 14 per task) down= 8 ( 8 per task) (Fourier space) number of orbitals : spin up= 14 ( 14 per task) down= 8 ( 8 per task) (Fourier space) supercell: cell_name: cell_default lattice: a1=< 19.000 19.000 0.000 > a2=< 19.000 0.000 19.000 > a3=< 0.000 19.000 19.000 > reciprocal: b1=< 0.165 0.165 -0.165 > b2=< 0.165 -0.165 0.165 > b3=< -0.165 0.165 0.165 > lattice: a= 26.870 b= 26.870 c= 26.870 alpha= 60.000 beta= 60.000 gamma= 60.000 omega= 13718.0 density cutoff=100.000 fft=100x100x100( 282860 waves 8839 per task) wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 3616 per task) technical parameters: time step= 5.80 fictitious mass= 400000.0 tolerance=0.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) == Energy Calculation == ============ Grassmann lmbfgs iteration ============ >>> ITERATION STARTED AT Wed Sep 20 01:30:32 2023 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.1129913952E+03 -0.31266E-07 0.32281E-06 20 -0.1129913953E+03 -0.36112E-07 0.18982E-08 *** tolerance ok. iteration terminated >>> ITERATION ENDED AT Wed Sep 20 01:31:10 2023 <<< == Summary Of Results == number of electrons: spin up= 14.00000 down= 8.00000 (real space) total energy : -0.1129913953E+03 ( -0.56496E+02/ion) total orbital energy: -0.1407234351E+02 ( -0.63965E+00/electron) hartree energy : 0.1168795067E+03 ( 0.53127E+01/electron) exc-corr energy : -0.2711587024E+02 ( -0.12325E+01/electron) ion-ion energy : 0.2616679564E+02 ( 0.13083E+02/ion) kinetic (planewave) : 0.8223766079E+02 ( 0.37381E+01/electron) V_local (planewave) : -0.2570006533E+03 ( -0.11682E+02/electron) V_nl (planewave) : -0.5415883482E+02 ( -0.24618E+01/electron) V_Coul (planewave) : 0.2337590134E+03 ( 0.10625E+02/electron) V_xc. (planewave) : -0.1890952957E+02 ( -0.85952E+00/electron) Virial Coefficient : -0.1171117994E+01 orbital energies: -0.1882114E+00 ( -5.122eV) -0.1970478E+00 ( -5.362eV) -0.2174848E+00 ( -5.918eV) -0.2178608E+00 ( -5.928eV) -0.2335307E+00 ( -6.355eV) -0.2434046E+00 ( -6.623eV) -0.2811125E+00 ( -7.650eV) -0.2165907E+00 ( -5.894eV) -0.2911157E+00 ( -7.922eV) -0.2366132E+00 ( -6.439eV) -0.3042674E+00 ( -8.280eV) -0.2378290E+00 ( -6.472eV) -0.5503186E+00 ( -14.975eV) -0.5540434E+00 ( -15.076eV) -0.1084897E+01 ( -29.522eV) -0.9983889E+00 ( -27.168eV) -0.1084967E+01 ( -29.524eV) -0.9987904E+00 ( -27.179eV) -0.1118346E+01 ( -30.432eV) -0.1057797E+01 ( -28.784eV) -0.1930633E+01 ( -52.536eV) -0.1829094E+01 ( -49.773eV) Total PSPW energy : -0.1129913953E+03 === Spin Contamination === = 12.000000000000000 = 12.136608028426162 == Center of Charge == spin up ( 0.2226, -0.0021, -0.0020 ) spin down ( 0.9730, -0.0022, -0.0022 ) total ( 0.4955, -0.0021, -0.0021 ) ionic ( 0.4280, 0.0000, 0.0000 ) == Molecular Dipole wrt Center of Mass == mu = ( -1.4841, 0.0467, 0.0466 ) au |mu| = 1.4855 au, 3.7757 Debye output psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-179372.movecs == Timing == cputime in seconds prologue : 0.227398E+02 main loop : 0.377055E+02 epilogue : 0.329187E+01 total : 0.637372E+02 cputime/step: 0.139650E+01 ( 27 evalulations, 11 linesearches) Time spent doing total step percent total time : 0.637744E+02 0.236202E+01 100.0 % i/o time : 0.438624E+01 0.162453E+00 6.9 % FFTs : 0.114342E+02 0.423488E+00 17.9 % dot products : 0.686654E+00 0.254316E-01 1.1 % geodesic : 0.240511E+01 0.890780E-01 3.8 % ffm_dgemm : 0.226911E+00 0.840411E-02 0.4 % fmf_dgemm : 0.226412E+01 0.838564E-01 3.6 % mmm_dgemm : 0.238371E-02 0.882855E-04 0.0 % m_diagonalize : 0.357794E-02 0.132516E-03 0.0 % exchange correlation : 0.681084E+01 0.252254E+00 10.7 % local pseudopotentials : 0.667620E-02 0.247267E-03 0.0 % non-local pseudopotentials : 0.125631E+01 0.465299E-01 2.0 % structure factors : 0.415525E-01 0.153898E-02 0.1 % phase factors : 0.400543E-04 0.148349E-05 0.0 % masking and packing : 0.427689E+01 0.158403E+00 6.7 % queue fft : 0.138237E+02 0.511990E+00 21.7 % queue fft (serial) : 0.273186E+01 0.101180E+00 4.3 % queue fft (message passing): 0.106317E+02 0.393765E+00 16.7 % non-local psp FFM : 0.451184E+00 0.167105E-01 0.7 % non-local psp FMF : 0.452448E+00 0.167573E-01 0.7 % non-local psp FFM A : 0.171690E+00 0.635888E-02 0.3 % non-local psp FFM B : 0.227855E+00 0.843909E-02 0.4 % >>> JOB COMPLETED AT Wed Sep 20 01:31:13 2023 <<< Line search: step= 1.00 grad=-5.0D-08 hess=-2.1D-07 energy= -112.991395 mode=negative new step= 2.00 predicted energy= -112.991396 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 -------- Step 3 -------- 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 -0.16424081 0.00000000 0.00000000 2 N 7.0000 1.55485201 0.00000000 0.00000000 Atomic Mass ----------- Eu 152.920900 N 14.003070 Effective nuclear repulsion energy (a.u.) 135.7501841252 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 1.0143917716 0.0000000000 0.0000000000 **************************************************** * * * NWPW PSPW Calculation * * * * [ (Grassmann/Stiefel manifold implementation) ] * * * * [ NorthWest Chemistry implementation ] * * * * version #5.10 06/12/02 * * * * This code was developed by Eric J. Bylaska, * * and was based upon algorithms and code * * developed by the group of Prof. John H. Weare * * * **************************************************** >>> JOB STARTED AT Wed Sep 20 01:31:13 2023 <<< ================ input data ======================== ====================================================== || Some distances are very short. Check coordinates || ====================================================== input psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-179372.movecs number of processors used: 32 processor grid : 32 x 1 parallel mapping :2d-hilbert parallel mapping : balanced number of threads : 1 parallel io : off options: boundary conditions = aperiodic (version4) electron spin = unrestricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Eu valence charge: 17.0000 lmax= 3 comment : Parameterized Eu TM psp (4f5s5p5d6s6p projectors, 4/6/2022 by EJB) pseudpotential type : 0 highest angular component : 3 local potential used : 0 number of non-local projections: 25 aperiodic cutoff radius : 1.000 semicore corrections included : 0.900 (radius) 10.477 (charge) cutoff = 1.618 1.828 3.813 1.403 2: N valence charge: 5.0000 lmax= 2 comment : Hamann pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 aperiodic cutoff radius : 1.000 cutoff = 0.700 0.700 0.700 total charge: 0.000 atomic composition: Eu : 1 N : 1 number of electrons: spin up= 14 ( 14 per task) down= 8 ( 8 per task) (Fourier space) number of orbitals : spin up= 14 ( 14 per task) down= 8 ( 8 per task) (Fourier space) supercell: cell_name: cell_default lattice: a1=< 19.000 19.000 0.000 > a2=< 19.000 0.000 19.000 > a3=< 0.000 19.000 19.000 > reciprocal: b1=< 0.165 0.165 -0.165 > b2=< 0.165 -0.165 0.165 > b3=< -0.165 0.165 0.165 > lattice: a= 26.870 b= 26.870 c= 26.870 alpha= 60.000 beta= 60.000 gamma= 60.000 omega= 13718.0 density cutoff=100.000 fft=100x100x100( 282860 waves 8839 per task) wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 3616 per task) technical parameters: time step= 5.80 fictitious mass= 400000.0 tolerance=0.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) == Energy Calculation == ============ Grassmann lmbfgs iteration ============ >>> ITERATION STARTED AT Wed Sep 20 01:31:36 2023 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.1129913953E+03 -0.24036E-07 0.31859E-06 20 -0.1129913954E+03 -0.36401E-07 0.42498E-08 *** tolerance ok. iteration terminated >>> ITERATION ENDED AT Wed Sep 20 01:32:14 2023 <<< == Summary Of Results == number of electrons: spin up= 14.00000 down= 8.00000 (real space) total energy : -0.1129913954E+03 ( -0.56496E+02/ion) total orbital energy: -0.1407223238E+02 ( -0.63965E+00/electron) hartree energy : 0.1168777981E+03 ( 0.53126E+01/electron) exc-corr energy : -0.2711583059E+02 ( -0.12325E+01/electron) ion-ion energy : 0.2616500148E+02 ( 0.13083E+02/ion) kinetic (planewave) : 0.8223798901E+02 ( 0.37381E+01/electron) V_local (planewave) : -0.2569969094E+03 ( -0.11682E+02/electron) V_nl (planewave) : -0.5415944403E+02 ( -0.24618E+01/electron) V_Coul (planewave) : 0.2337555962E+03 ( 0.10625E+02/electron) V_xc. (planewave) : -0.1890946423E+02 ( -0.85952E+00/electron) Virial Coefficient : -0.1171115959E+01 orbital energies: -0.1882142E+00 ( -5.122eV) -0.1970424E+00 ( -5.362eV) -0.2174845E+00 ( -5.918eV) -0.2178547E+00 ( -5.928eV) -0.2335221E+00 ( -6.355eV) -0.2433855E+00 ( -6.623eV) -0.2811088E+00 ( -7.649eV) -0.2165892E+00 ( -5.894eV) -0.2911022E+00 ( -7.921eV) -0.2365954E+00 ( -6.438eV) -0.3042649E+00 ( -8.280eV) -0.2378110E+00 ( -6.471eV) -0.5503299E+00 ( -14.975eV) -0.5540650E+00 ( -15.077eV) -0.1084897E+01 ( -29.522eV) -0.9983908E+00 ( -27.168eV) -0.1084970E+01 ( -29.524eV) -0.9987855E+00 ( -27.179eV) -0.1118326E+01 ( -30.431eV) -0.1057772E+01 ( -28.784eV) -0.1930631E+01 ( -52.536eV) -0.1829089E+01 ( -49.772eV) Total PSPW energy : -0.1129913954E+03 === Spin Contamination === = 12.000000000000000 = 12.136730290222294 == Center of Charge == spin up ( 0.2225, -0.0020, -0.0020 ) spin down ( 0.9729, -0.0022, -0.0022 ) total ( 0.4954, -0.0021, -0.0021 ) ionic ( 0.4280, 0.0000, 0.0000 ) == Molecular Dipole wrt Center of Mass == mu = ( -1.4842, 0.0466, 0.0466 ) au |mu| = 1.4857 au, 3.7760 Debye Translation force removed: ( -0.05855 0.01151 0.01154) ============= Ion Gradients ================= Ion Forces: 1 Eu ( -0.000052 0.001023 0.001027 ) 2 N ( 0.000572 -0.011172 -0.011212 ) C.O.M. ( -0.000000 0.000000 0.000000 ) =============================================== |F| = 0.159050E-01 |F|/nion = 0.795250E-02 max|Fatom|= 0.158387E-01 ( 0.814eV/Angstrom) output psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-179372.movecs == Timing == cputime in seconds prologue : 0.227565E+02 main loop : 0.380814E+02 epilogue : 0.224313E+01 total : 0.630811E+02 cputime/step: 0.141042E+01 ( 27 evalulations, 11 linesearches) Time spent doing total step percent total time : 0.631168E+02 0.233766E+01 100.0 % i/o time : 0.334007E+01 0.123706E+00 5.3 % FFTs : 0.115050E+02 0.426110E+00 18.2 % dot products : 0.770559E+00 0.285392E-01 1.2 % geodesic : 0.241373E+01 0.893974E-01 3.8 % ffm_dgemm : 0.227627E+00 0.843064E-02 0.4 % fmf_dgemm : 0.225787E+01 0.836248E-01 3.6 % mmm_dgemm : 0.229096E-02 0.848505E-04 0.0 % m_diagonalize : 0.354433E-02 0.131271E-03 0.0 % exchange correlation : 0.679127E+01 0.251528E+00 10.8 % local pseudopotentials : 0.209670E-01 0.776556E-03 0.0 % non-local pseudopotentials : 0.139414E+01 0.516346E-01 2.2 % structure factors : 0.528464E-01 0.195728E-02 0.1 % phase factors : 0.391006E-04 0.144817E-05 0.0 % masking and packing : 0.425311E+01 0.157523E+00 6.7 % queue fft : 0.138935E+02 0.514575E+00 22.0 % queue fft (serial) : 0.272011E+01 0.100745E+00 4.3 % queue fft (message passing): 0.107260E+02 0.397258E+00 17.0 % non-local psp FFM : 0.446061E+00 0.165208E-01 0.7 % non-local psp FMF : 0.458849E+00 0.169944E-01 0.7 % non-local psp FFM A : 0.186899E+00 0.692218E-02 0.3 % non-local psp FFM B : 0.220227E+00 0.815656E-02 0.3 % >>> JOB COMPLETED AT Wed Sep 20 01:32:16 2023 <<< no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 3 -112.99139538 -3.8D-07 0.00031 0.00031 0.00013 0.00022 3791.7 ok ok ok Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.71909 -0.00031 Forcing step in negative mode 1 eval=-2.0D-01 grad=-3.1D-04 step= 9.0D-03 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 **************************************************** * * * NWPW PSPW Calculation * * * * [ (Grassmann/Stiefel manifold implementation) ] * * * * [ NorthWest Chemistry implementation ] * * * * version #5.10 06/12/02 * * * * This code was developed by Eric J. Bylaska, * * and was based upon algorithms and code * * developed by the group of Prof. John H. Weare * * * **************************************************** >>> JOB STARTED AT Wed Sep 20 01:32:16 2023 <<< ================ input data ======================== ====================================================== || Some distances are very short. Check coordinates || ====================================================== input psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-179372.movecs number of processors used: 32 processor grid : 32 x 1 parallel mapping :2d-hilbert parallel mapping : balanced number of threads : 1 parallel io : off options: boundary conditions = aperiodic (version4) electron spin = unrestricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Eu valence charge: 17.0000 lmax= 3 comment : Parameterized Eu TM psp (4f5s5p5d6s6p projectors, 4/6/2022 by EJB) pseudpotential type : 0 highest angular component : 3 local potential used : 0 number of non-local projections: 25 aperiodic cutoff radius : 1.000 semicore corrections included : 0.900 (radius) 10.477 (charge) cutoff = 1.618 1.828 3.813 1.403 2: N valence charge: 5.0000 lmax= 2 comment : Hamann pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 aperiodic cutoff radius : 1.000 cutoff = 0.700 0.700 0.700 total charge: 0.000 atomic composition: Eu : 1 N : 1 number of electrons: spin up= 14 ( 14 per task) down= 8 ( 8 per task) (Fourier space) number of orbitals : spin up= 14 ( 14 per task) down= 8 ( 8 per task) (Fourier space) supercell: cell_name: cell_default lattice: a1=< 19.000 19.000 0.000 > a2=< 19.000 0.000 19.000 > a3=< 0.000 19.000 19.000 > reciprocal: b1=< 0.165 0.165 -0.165 > b2=< 0.165 -0.165 0.165 > b3=< -0.165 0.165 0.165 > lattice: a= 26.870 b= 26.870 c= 26.870 alpha= 60.000 beta= 60.000 gamma= 60.000 omega= 13718.0 density cutoff=100.000 fft=100x100x100( 282860 waves 8839 per task) wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 3616 per task) technical parameters: time step= 5.80 fictitious mass= 400000.0 tolerance=0.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) == Energy Calculation == ============ Grassmann lmbfgs iteration ============ >>> ITERATION STARTED AT Wed Sep 20 01:32:39 2023 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.1129913406E+03 -0.43200E-05 0.49999E-03 20 -0.1129913514E+03 -0.40091E-06 0.48031E-06 30 -0.1129913537E+03 -0.13737E-06 0.32051E-06 40 -0.1129913542E+03 -0.95163E-07 0.43632E-07 *** tolerance ok. iteration terminated >>> ITERATION ENDED AT Wed Sep 20 01:34:30 2023 <<< == Summary Of Results == number of electrons: spin up= 14.00000 down= 8.00000 (real space) total energy : -0.1129913542E+03 ( -0.56496E+02/ion) total orbital energy: -0.1407408985E+02 ( -0.63973E+00/electron) hartree energy : 0.1168026001E+03 ( 0.53092E+01/electron) exc-corr energy : -0.2711364373E+02 ( -0.12324E+01/electron) ion-ion energy : 0.2609271391E+02 ( 0.13046E+02/ion) kinetic (planewave) : 0.8223473875E+02 ( 0.37379E+01/electron) V_local (planewave) : -0.2568391746E+03 ( -0.11675E+02/electron) V_nl (planewave) : -0.5416858866E+02 ( -0.24622E+01/electron) V_Coul (planewave) : 0.2336052002E+03 ( 0.10618E+02/electron) V_xc. (planewave) : -0.1890626560E+02 ( -0.85938E+00/electron) Virial Coefficient : -0.1171145310E+01 orbital energies: -0.1886542E+00 ( -5.134eV) -0.1973272E+00 ( -5.370eV) -0.2177959E+00 ( -5.927eV) -0.2178273E+00 ( -5.927eV) -0.2335509E+00 ( -6.355eV) -0.2426043E+00 ( -6.602eV) -0.2810898E+00 ( -7.649eV) -0.2162714E+00 ( -5.885eV) -0.2916420E+00 ( -7.936eV) -0.2357720E+00 ( -6.416eV) -0.3047716E+00 ( -8.293eV) -0.2370129E+00 ( -6.450eV) -0.5505536E+00 ( -14.981eV) -0.5547983E+00 ( -15.097eV) -0.1085458E+01 ( -29.537eV) -0.9988670E+00 ( -27.181eV) -0.1085546E+01 ( -29.539eV) -0.9992361E+00 ( -27.191eV) -0.1117811E+01 ( -30.417eV) -0.1057003E+01 ( -28.763eV) -0.1931094E+01 ( -52.548eV) -0.1829404E+01 ( -49.781eV) Total PSPW energy : -0.1129913542E+03 === Spin Contamination === = 12.000000000000000 = 12.140269805237107 == Center of Charge == spin up ( 0.2195, -0.0019, -0.0019 ) spin down ( 0.9733, -0.0023, -0.0023 ) total ( 0.4936, -0.0020, -0.0020 ) ionic ( 0.4255, 0.0000, 0.0000 ) == Molecular Dipole wrt Center of Mass == mu = ( -1.4983, 0.0448, 0.0447 ) au |mu| = 1.4996 au, 3.8114 Debye output psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-179372.movecs == Timing == cputime in seconds prologue : 0.227363E+02 main loop : 0.111038E+03 epilogue : 0.259291E+01 total : 0.136367E+03 cputime/step: 0.140554E+01 ( 79 evalulations, 34 linesearches) Time spent doing total step percent total time : 0.136401E+03 0.172660E+01 100.0 % i/o time : 0.368054E+01 0.465891E-01 2.7 % FFTs : 0.332606E+02 0.421020E+00 24.4 % dot products : 0.208142E+01 0.263471E-01 1.5 % geodesic : 0.752322E+01 0.952307E-01 5.5 % ffm_dgemm : 0.717964E+00 0.908816E-02 0.5 % fmf_dgemm : 0.704049E+01 0.891202E-01 5.2 % mmm_dgemm : 0.769281E-02 0.973774E-04 0.0 % m_diagonalize : 0.106928E-01 0.135352E-03 0.0 % exchange correlation : 0.200591E+02 0.253913E+00 14.7 % local pseudopotentials : 0.663185E-02 0.839475E-04 0.0 % non-local pseudopotentials : 0.365518E+01 0.462681E-01 2.7 % structure factors : 0.116904E+00 0.147979E-02 0.1 % phase factors : 0.400543E-04 0.507017E-06 0.0 % masking and packing : 0.125087E+02 0.158338E+00 9.2 % queue fft : 0.403760E+02 0.511089E+00 29.6 % queue fft (serial) : 0.803471E+01 0.101705E+00 5.9 % queue fft (message passing): 0.309981E+02 0.392382E+00 22.7 % non-local psp FFM : 0.126077E+01 0.159591E-01 0.9 % non-local psp FMF : 0.134396E+01 0.170121E-01 1.0 % non-local psp FFM A : 0.499664E+00 0.632486E-02 0.4 % non-local psp FFM B : 0.648311E+00 0.820647E-02 0.5 % >>> JOB COMPLETED AT Wed Sep 20 01:34:33 2023 <<< Line search: step= 1.00 grad=-2.8D-06 hess= 4.4D-05 energy= -112.991354 mode=bracket new step= 0.03 predicted energy= -112.991395 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 -------- Step 4 -------- 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 -0.16431678 0.00000000 0.00000000 2 N 7.0000 1.55492798 0.00000000 0.00000000 Atomic Mass ----------- Eu 152.920900 N 14.003070 Effective nuclear repulsion energy (a.u.) 135.7381875816 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 1.0063526188 0.0000000000 0.0000000000 **************************************************** * * * NWPW PSPW Calculation * * * * [ (Grassmann/Stiefel manifold implementation) ] * * * * [ NorthWest Chemistry implementation ] * * * * version #5.10 06/12/02 * * * * This code was developed by Eric J. Bylaska, * * and was based upon algorithms and code * * developed by the group of Prof. John H. Weare * * * **************************************************** >>> JOB STARTED AT Wed Sep 20 01:34:33 2023 <<< ================ input data ======================== ====================================================== || Some distances are very short. Check coordinates || ====================================================== input psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-179372.movecs number of processors used: 32 processor grid : 32 x 1 parallel mapping :2d-hilbert parallel mapping : balanced number of threads : 1 parallel io : off options: boundary conditions = aperiodic (version4) electron spin = unrestricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Eu valence charge: 17.0000 lmax= 3 comment : Parameterized Eu TM psp (4f5s5p5d6s6p projectors, 4/6/2022 by EJB) pseudpotential type : 0 highest angular component : 3 local potential used : 0 number of non-local projections: 25 aperiodic cutoff radius : 1.000 semicore corrections included : 0.900 (radius) 10.477 (charge) cutoff = 1.618 1.828 3.813 1.403 2: N valence charge: 5.0000 lmax= 2 comment : Hamann pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 aperiodic cutoff radius : 1.000 cutoff = 0.700 0.700 0.700 total charge: 0.000 atomic composition: Eu : 1 N : 1 number of electrons: spin up= 14 ( 14 per task) down= 8 ( 8 per task) (Fourier space) number of orbitals : spin up= 14 ( 14 per task) down= 8 ( 8 per task) (Fourier space) supercell: cell_name: cell_default lattice: a1=< 19.000 19.000 0.000 > a2=< 19.000 0.000 19.000 > a3=< 0.000 19.000 19.000 > reciprocal: b1=< 0.165 0.165 -0.165 > b2=< 0.165 -0.165 0.165 > b3=< -0.165 0.165 0.165 > lattice: a= 26.870 b= 26.870 c= 26.870 alpha= 60.000 beta= 60.000 gamma= 60.000 omega= 13718.0 density cutoff=100.000 fft=100x100x100( 282860 waves 8839 per task) wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 3616 per task) technical parameters: time step= 5.80 fictitious mass= 400000.0 tolerance=0.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) == Energy Calculation == ============ Grassmann lmbfgs iteration ============ >>> ITERATION STARTED AT Wed Sep 20 01:34:56 2023 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.1129913837E+03 -0.41079E-05 0.46892E-03 20 -0.1129913940E+03 -0.37748E-06 0.44278E-06 30 -0.1129913958E+03 -0.84953E-07 0.20526E-06 40 -0.1129913959E+03 -0.75827E-07 0.17518E-08 *** tolerance ok. iteration terminated >>> ITERATION ENDED AT Wed Sep 20 01:36:38 2023 <<< == Summary Of Results == number of electrons: spin up= 14.00000 down= 8.00000 (real space) total energy : -0.1129913959E+03 ( -0.56496E+02/ion) total orbital energy: -0.1407074201E+02 ( -0.63958E+00/electron) hartree energy : 0.1168770436E+03 ( 0.53126E+01/electron) exc-corr energy : -0.2711606463E+02 ( -0.12325E+01/electron) ion-ion energy : 0.2616268922E+02 ( 0.13081E+02/ion) kinetic (planewave) : 0.8224088586E+02 ( 0.37382E+01/electron) V_local (planewave) : -0.2569935308E+03 ( -0.11682E+02/electron) V_nl (planewave) : -0.5416241912E+02 ( -0.24619E+01/electron) V_Coul (planewave) : 0.2337540872E+03 ( 0.10625E+02/electron) V_xc. (planewave) : -0.1890976512E+02 ( -0.85953E+00/electron) Virial Coefficient : -0.1171091810E+01 orbital energies: -0.1881825E+00 ( -5.121eV) -0.1969605E+00 ( -5.360eV) -0.2174088E+00 ( -5.916eV) -0.2177869E+00 ( -5.926eV) -0.2334453E+00 ( -6.352eV) -0.2432932E+00 ( -6.620eV) -0.2810590E+00 ( -7.648eV) -0.2165874E+00 ( -5.894eV) -0.2909484E+00 ( -7.917eV) -0.2365381E+00 ( -6.437eV) -0.3041865E+00 ( -8.277eV) -0.2377629E+00 ( -6.470eV) -0.5502633E+00 ( -14.974eV) -0.5540812E+00 ( -15.077eV) -0.1084839E+01 ( -29.520eV) -0.9983351E+00 ( -27.166eV) -0.1084930E+01 ( -29.523eV) -0.9986934E+00 ( -27.176eV) -0.1118236E+01 ( -30.429eV) -0.1057650E+01 ( -28.780eV) -0.1930569E+01 ( -52.534eV) -0.1828985E+01 ( -49.770eV) Total PSPW energy : -0.1129913959E+03 === Spin Contamination === = 12.000000000000000 = 12.138320447020149 == Center of Charge == spin up ( 0.2224, -0.0020, -0.0020 ) spin down ( 0.9730, -0.0022, -0.0022 ) total ( 0.4953, -0.0021, -0.0021 ) ionic ( 0.4279, 0.0000, 0.0000 ) == Molecular Dipole wrt Center of Mass == mu = ( -1.4840, 0.0461, 0.0461 ) au |mu| = 1.4854 au, 3.7754 Debye Translation force removed: ( -0.05739 0.01158 0.01161) ============= Ion Gradients ================= Ion Forces: 1 Eu ( 0.000082 0.001033 0.001036 ) 2 N ( -0.000899 -0.011279 -0.011311 ) C.O.M. ( 0.000000 0.000000 -0.000000 ) =============================================== |F| = 0.160656E-01 |F|/nion = 0.803282E-02 max|Fatom|= 0.159987E-01 ( 0.823eV/Angstrom) output psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-179372.movecs == Timing == cputime in seconds prologue : 0.227592E+02 main loop : 0.102475E+03 epilogue : 0.282853E+01 total : 0.128063E+03 cputime/step: 0.140377E+01 ( 73 evalulations, 31 linesearches) Time spent doing total step percent total time : 0.128098E+03 0.175476E+01 100.0 % i/o time : 0.391650E+01 0.536507E-01 3.1 % FFTs : 0.308242E+02 0.422250E+00 24.1 % dot products : 0.194817E+01 0.266873E-01 1.5 % geodesic : 0.683716E+01 0.936597E-01 5.3 % ffm_dgemm : 0.631348E+00 0.864860E-02 0.5 % fmf_dgemm : 0.639926E+01 0.876612E-01 5.0 % mmm_dgemm : 0.651813E-02 0.892894E-04 0.0 % m_diagonalize : 0.941228E-02 0.128935E-03 0.0 % exchange correlation : 0.184173E+02 0.252291E+00 14.4 % local pseudopotentials : 0.210211E-01 0.287961E-03 0.0 % non-local pseudopotentials : 0.352259E+01 0.482547E-01 2.7 % structure factors : 0.120408E+00 0.164942E-02 0.1 % phase factors : 0.388622E-04 0.532359E-06 0.0 % masking and packing : 0.116798E+02 0.159997E+00 9.1 % queue fft : 0.372918E+02 0.510847E+00 29.1 % queue fft (serial) : 0.748892E+01 0.102588E+00 5.8 % queue fft (message passing): 0.285637E+02 0.391284E+00 22.3 % non-local psp FFM : 0.118699E+01 0.162601E-01 0.9 % non-local psp FMF : 0.124357E+01 0.170352E-01 1.0 % non-local psp FFM A : 0.463005E+00 0.634254E-02 0.4 % non-local psp FFM B : 0.614175E+00 0.841335E-02 0.5 % >>> JOB COMPLETED AT Wed Sep 20 01:36:41 2023 <<< no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 4 -112.99139591 -5.3D-07 0.00049 0.00049 0.00008 0.00014 4056.3 ok ok Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.71924 0.00049 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 **************************************************** * * * NWPW PSPW Calculation * * * * [ (Grassmann/Stiefel manifold implementation) ] * * * * [ NorthWest Chemistry implementation ] * * * * version #5.10 06/12/02 * * * * This code was developed by Eric J. Bylaska, * * and was based upon algorithms and code * * developed by the group of Prof. John H. Weare * * * **************************************************** >>> JOB STARTED AT Wed Sep 20 01:36:41 2023 <<< ================ input data ======================== ====================================================== || Some distances are very short. Check coordinates || ====================================================== input psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-179372.movecs number of processors used: 32 processor grid : 32 x 1 parallel mapping :2d-hilbert parallel mapping : balanced number of threads : 1 parallel io : off options: boundary conditions = aperiodic (version4) electron spin = unrestricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Eu valence charge: 17.0000 lmax= 3 comment : Parameterized Eu TM psp (4f5s5p5d6s6p projectors, 4/6/2022 by EJB) pseudpotential type : 0 highest angular component : 3 local potential used : 0 number of non-local projections: 25 aperiodic cutoff radius : 1.000 semicore corrections included : 0.900 (radius) 10.477 (charge) cutoff = 1.618 1.828 3.813 1.403 2: N valence charge: 5.0000 lmax= 2 comment : Hamann pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 aperiodic cutoff radius : 1.000 cutoff = 0.700 0.700 0.700 total charge: 0.000 atomic composition: Eu : 1 N : 1 number of electrons: spin up= 14 ( 14 per task) down= 8 ( 8 per task) (Fourier space) number of orbitals : spin up= 14 ( 14 per task) down= 8 ( 8 per task) (Fourier space) supercell: cell_name: cell_default lattice: a1=< 19.000 19.000 0.000 > a2=< 19.000 0.000 19.000 > a3=< 0.000 19.000 19.000 > reciprocal: b1=< 0.165 0.165 -0.165 > b2=< 0.165 -0.165 0.165 > b3=< -0.165 0.165 0.165 > lattice: a= 26.870 b= 26.870 c= 26.870 alpha= 60.000 beta= 60.000 gamma= 60.000 omega= 13718.0 density cutoff=100.000 fft=100x100x100( 282860 waves 8839 per task) wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 3616 per task) technical parameters: time step= 5.80 fictitious mass= 400000.0 tolerance=0.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) == Energy Calculation == ============ Grassmann lmbfgs iteration ============ >>> ITERATION STARTED AT Wed Sep 20 01:37:05 2023 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.1129913962E+03 -0.35730E-07 0.21769E-06 20 -0.1129913963E+03 -0.39281E-07 0.23645E-08 *** tolerance ok. iteration terminated >>> ITERATION ENDED AT Wed Sep 20 01:37:42 2023 <<< == Summary Of Results == number of electrons: spin up= 14.00000 down= 8.00000 (real space) total energy : -0.1129913963E+03 ( -0.56496E+02/ion) total orbital energy: -0.1407057133E+02 ( -0.63957E+00/electron) hartree energy : 0.1168786399E+03 ( 0.53127E+01/electron) exc-corr energy : -0.2711611767E+02 ( -0.12326E+01/electron) ion-ion energy : 0.2616410252E+02 ( 0.13082E+02/ion) kinetic (planewave) : 0.8224146985E+02 ( 0.37382E+01/electron) V_local (planewave) : -0.2569967085E+03 ( -0.11682E+02/electron) V_nl (planewave) : -0.5416278235E+02 ( -0.24619E+01/electron) V_Coul (planewave) : 0.2337572797E+03 ( 0.10625E+02/electron) V_xc. (planewave) : -0.1890983007E+02 ( -0.85954E+00/electron) Virial Coefficient : -0.1171088520E+01 orbital energies: -0.1881865E+00 ( -5.121eV) -0.1969507E+00 ( -5.359eV) -0.2173980E+00 ( -5.916eV) -0.2177852E+00 ( -5.926eV) -0.2334313E+00 ( -6.352eV) -0.2432965E+00 ( -6.620eV) -0.2810553E+00 ( -7.648eV) -0.2165946E+00 ( -5.894eV) -0.2909110E+00 ( -7.916eV) -0.2365463E+00 ( -6.437eV) -0.3041619E+00 ( -8.277eV) -0.2377690E+00 ( -6.470eV) -0.5502562E+00 ( -14.973eV) -0.5540655E+00 ( -15.077eV) -0.1084819E+01 ( -29.520eV) -0.9983218E+00 ( -27.166eV) -0.1084913E+01 ( -29.522eV) -0.9986744E+00 ( -27.176eV) -0.1118245E+01 ( -30.429eV) -0.1057664E+01 ( -28.781eV) -0.1930553E+01 ( -52.533eV) -0.1828972E+01 ( -49.769eV) Total PSPW energy : -0.1129913963E+03 === Spin Contamination === = 12.000000000000000 = 12.138201054775466 == Center of Charge == spin up ( 0.2224, -0.0020, -0.0020 ) spin down ( 0.9730, -0.0022, -0.0022 ) total ( 0.4954, -0.0021, -0.0021 ) ionic ( 0.4279, 0.0000, 0.0000 ) == Molecular Dipole wrt Center of Mass == mu = ( -1.4843, 0.0462, 0.0462 ) au |mu| = 1.4857 au, 3.7761 Debye output psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-179372.movecs == Timing == cputime in seconds prologue : 0.235551E+02 main loop : 0.376624E+02 epilogue : 0.308003E+01 total : 0.642976E+02 cputime/step: 0.139490E+01 ( 27 evalulations, 11 linesearches) Time spent doing total step percent total time : 0.643313E+02 0.238264E+01 100.0 % i/o time : 0.416467E+01 0.154247E+00 6.5 % FFTs : 0.114173E+02 0.422861E+00 17.7 % dot products : 0.681543E+00 0.252423E-01 1.1 % geodesic : 0.240739E+01 0.891624E-01 3.7 % ffm_dgemm : 0.225026E+00 0.833429E-02 0.3 % fmf_dgemm : 0.226910E+01 0.840406E-01 3.5 % mmm_dgemm : 0.242996E-02 0.899986E-04 0.0 % m_diagonalize : 0.344085E-02 0.127439E-03 0.0 % exchange correlation : 0.681056E+01 0.252243E+00 10.6 % local pseudopotentials : 0.673103E-02 0.249298E-03 0.0 % non-local pseudopotentials : 0.125636E+01 0.465318E-01 2.0 % structure factors : 0.397744E-01 0.147313E-02 0.1 % phase factors : 0.381470E-04 0.141285E-05 0.0 % masking and packing : 0.450644E+01 0.166905E+00 7.0 % queue fft : 0.138192E+02 0.511823E+00 21.5 % queue fft (serial) : 0.264901E+01 0.981116E-01 4.1 % queue fft (message passing): 0.107099E+02 0.396662E+00 16.6 % non-local psp FFM : 0.440085E+00 0.162995E-01 0.7 % non-local psp FMF : 0.460297E+00 0.170480E-01 0.7 % non-local psp FFM A : 0.168775E+00 0.625091E-02 0.3 % non-local psp FFM B : 0.229036E+00 0.848283E-02 0.4 % >>> JOB COMPLETED AT Wed Sep 20 01:37:45 2023 <<< Line search: step= 1.00 grad=-8.6D-08 hess=-2.7D-07 energy= -112.991396 mode=negative new step= 2.00 predicted energy= -112.991397 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 -------- Step 5 -------- 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 -0.16422391 0.00000000 0.00000000 2 N 7.0000 1.55483511 0.00000000 0.00000000 Atomic Mass ----------- Eu 152.920900 N 14.003070 Effective nuclear repulsion energy (a.u.) 135.7528535059 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 1.0161803902 0.0000000000 0.0000000000 **************************************************** * * * NWPW PSPW Calculation * * * * [ (Grassmann/Stiefel manifold implementation) ] * * * * [ NorthWest Chemistry implementation ] * * * * version #5.10 06/12/02 * * * * This code was developed by Eric J. Bylaska, * * and was based upon algorithms and code * * developed by the group of Prof. John H. Weare * * * **************************************************** >>> JOB STARTED AT Wed Sep 20 01:37:46 2023 <<< ================ input data ======================== ====================================================== || Some distances are very short. Check coordinates || ====================================================== input psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-179372.movecs number of processors used: 32 processor grid : 32 x 1 parallel mapping :2d-hilbert parallel mapping : balanced number of threads : 1 parallel io : off options: boundary conditions = aperiodic (version4) electron spin = unrestricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Eu valence charge: 17.0000 lmax= 3 comment : Parameterized Eu TM psp (4f5s5p5d6s6p projectors, 4/6/2022 by EJB) pseudpotential type : 0 highest angular component : 3 local potential used : 0 number of non-local projections: 25 aperiodic cutoff radius : 1.000 semicore corrections included : 0.900 (radius) 10.477 (charge) cutoff = 1.618 1.828 3.813 1.403 2: N valence charge: 5.0000 lmax= 2 comment : Hamann pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 aperiodic cutoff radius : 1.000 cutoff = 0.700 0.700 0.700 total charge: 0.000 atomic composition: Eu : 1 N : 1 number of electrons: spin up= 14 ( 14 per task) down= 8 ( 8 per task) (Fourier space) number of orbitals : spin up= 14 ( 14 per task) down= 8 ( 8 per task) (Fourier space) supercell: cell_name: cell_default lattice: a1=< 19.000 19.000 0.000 > a2=< 19.000 0.000 19.000 > a3=< 0.000 19.000 19.000 > reciprocal: b1=< 0.165 0.165 -0.165 > b2=< 0.165 -0.165 0.165 > b3=< -0.165 0.165 0.165 > lattice: a= 26.870 b= 26.870 c= 26.870 alpha= 60.000 beta= 60.000 gamma= 60.000 omega= 13718.0 density cutoff=100.000 fft=100x100x100( 282860 waves 8839 per task) wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 3616 per task) technical parameters: time step= 5.80 fictitious mass= 400000.0 tolerance=0.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) == Energy Calculation == ============ Grassmann lmbfgs iteration ============ >>> ITERATION STARTED AT Wed Sep 20 01:38:08 2023 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.1129913964E+03 -0.30428E-07 0.21541E-06 20 -0.1129913965E+03 -0.47615E-07 0.85343E-08 *** tolerance ok. iteration terminated >>> ITERATION ENDED AT Wed Sep 20 01:38:48 2023 <<< == Summary Of Results == number of electrons: spin up= 14.00000 down= 8.00000 (real space) total energy : -0.1129913965E+03 ( -0.56496E+02/ion) total orbital energy: -0.1407046620E+02 ( -0.63957E+00/electron) hartree energy : 0.1168801719E+03 ( 0.53127E+01/electron) exc-corr energy : -0.2711616109E+02 ( -0.12326E+01/electron) ion-ion energy : 0.2616551598E+02 ( 0.13083E+02/ion) kinetic (planewave) : 0.8224181559E+02 ( 0.37383E+01/electron) V_local (planewave) : -0.2569998458E+03 ( -0.11682E+02/electron) V_nl (planewave) : -0.5416289304E+02 ( -0.24619E+01/electron) V_Coul (planewave) : 0.2337603438E+03 ( 0.10625E+02/electron) V_xc. (planewave) : -0.1890988669E+02 ( -0.85954E+00/electron) Virial Coefficient : -0.1171086522E+01 orbital energies: -0.1881844E+00 ( -5.121eV) -0.1969466E+00 ( -5.359eV) -0.2173956E+00 ( -5.916eV) -0.2177856E+00 ( -5.926eV) -0.2334253E+00 ( -6.352eV) -0.2433014E+00 ( -6.621eV) -0.2810634E+00 ( -7.648eV) -0.2165943E+00 ( -5.894eV) -0.2908780E+00 ( -7.915eV) -0.2365514E+00 ( -6.437eV) -0.3041471E+00 ( -8.276eV) -0.2377713E+00 ( -6.470eV) -0.5502436E+00 ( -14.973eV) -0.5540404E+00 ( -15.076eV) -0.1084807E+01 ( -29.519eV) -0.9983180E+00 ( -27.166eV) -0.1084904E+01 ( -29.522eV) -0.9986624E+00 ( -27.175eV) -0.1118254E+01 ( -30.429eV) -0.1057680E+01 ( -28.781eV) -0.1930544E+01 ( -52.533eV) -0.1828968E+01 ( -49.769eV) Total PSPW energy : -0.1129913965E+03 === Spin Contamination === = 12.000000000000000 = 12.138050650754435 == Center of Charge == spin up ( 0.2225, -0.0020, -0.0020 ) spin down ( 0.9730, -0.0022, -0.0022 ) total ( 0.4954, -0.0021, -0.0021 ) ionic ( 0.4280, 0.0000, 0.0000 ) == Molecular Dipole wrt Center of Mass == mu = ( -1.4843, 0.0463, 0.0462 ) au |mu| = 1.4857 au, 3.7761 Debye Translation force removed: ( -0.05684 0.01153 0.01156) ============= Ion Gradients ================= Ion Forces: 1 Eu ( 0.000157 0.001029 0.001032 ) 2 N ( -0.001713 -0.011237 -0.011268 ) C.O.M. ( 0.000000 0.000000 -0.000000 ) =============================================== |F| = 0.160728E-01 |F|/nion = 0.803638E-02 max|Fatom|= 0.160058E-01 ( 0.823eV/Angstrom) output psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-179372.movecs == Timing == cputime in seconds prologue : 0.227857E+02 main loop : 0.403520E+02 epilogue : 0.247903E+01 total : 0.656168E+02 cputime/step: 0.149452E+01 ( 27 evalulations, 11 linesearches) Time spent doing total step percent total time : 0.656521E+02 0.243156E+01 100.0 % i/o time : 0.356855E+01 0.132169E+00 5.4 % FFTs : 0.131563E+02 0.487271E+00 20.0 % dot products : 0.940204E+00 0.348224E-01 1.4 % geodesic : 0.247547E+01 0.916839E-01 3.8 % ffm_dgemm : 0.274271E+00 0.101582E-01 0.4 % fmf_dgemm : 0.223979E+01 0.829551E-01 3.4 % mmm_dgemm : 0.231743E-02 0.858307E-04 0.0 % m_diagonalize : 0.340557E-02 0.126132E-03 0.0 % exchange correlation : 0.799425E+01 0.296083E+00 12.2 % local pseudopotentials : 0.213699E-01 0.791479E-03 0.0 % non-local pseudopotentials : 0.140451E+01 0.520188E-01 2.1 % structure factors : 0.525722E-01 0.194712E-02 0.1 % phase factors : 0.362386E-04 0.134217E-05 0.0 % masking and packing : 0.433238E+01 0.160458E+00 6.6 % queue fft : 0.144719E+02 0.535997E+00 22.0 % queue fft (serial) : 0.259633E+01 0.961604E-01 4.0 % queue fft (message passing): 0.114401E+02 0.423708E+00 17.4 % non-local psp FFM : 0.466149E+00 0.172648E-01 0.7 % non-local psp FMF : 0.459697E+00 0.170258E-01 0.7 % non-local psp FFM A : 0.160510E+00 0.594482E-02 0.2 % non-local psp FFM B : 0.221220E+00 0.819335E-02 0.3 % >>> JOB COMPLETED AT Wed Sep 20 01:38:51 2023 <<< no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 5 -112.99139650 -5.9D-07 0.00094 0.00094 0.00010 0.00018 4186.7 ok ok Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.71906 0.00094 Forcing step in negative mode 1 eval=-1.3D+00 grad= 9.4D-04 step=-9.0D-03 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 **************************************************** * * * NWPW PSPW Calculation * * * * [ (Grassmann/Stiefel manifold implementation) ] * * * * [ NorthWest Chemistry implementation ] * * * * version #5.10 06/12/02 * * * * This code was developed by Eric J. Bylaska, * * and was based upon algorithms and code * * developed by the group of Prof. John H. Weare * * * **************************************************** >>> JOB STARTED AT Wed Sep 20 01:38:51 2023 <<< ================ input data ======================== ====================================================== || Some distances are very short. Check coordinates || ====================================================== input psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-179372.movecs number of processors used: 32 processor grid : 32 x 1 parallel mapping :2d-hilbert parallel mapping : balanced number of threads : 1 parallel io : off options: boundary conditions = aperiodic (version4) electron spin = unrestricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Eu valence charge: 17.0000 lmax= 3 comment : Parameterized Eu TM psp (4f5s5p5d6s6p projectors, 4/6/2022 by EJB) pseudpotential type : 0 highest angular component : 3 local potential used : 0 number of non-local projections: 25 aperiodic cutoff radius : 1.000 semicore corrections included : 0.900 (radius) 10.477 (charge) cutoff = 1.618 1.828 3.813 1.403 2: N valence charge: 5.0000 lmax= 2 comment : Hamann pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 aperiodic cutoff radius : 1.000 cutoff = 0.700 0.700 0.700 total charge: 0.000 atomic composition: Eu : 1 N : 1 number of electrons: spin up= 14 ( 14 per task) down= 8 ( 8 per task) (Fourier space) number of orbitals : spin up= 14 ( 14 per task) down= 8 ( 8 per task) (Fourier space) supercell: cell_name: cell_default lattice: a1=< 19.000 19.000 0.000 > a2=< 19.000 0.000 19.000 > a3=< 0.000 19.000 19.000 > reciprocal: b1=< 0.165 0.165 -0.165 > b2=< 0.165 -0.165 0.165 > b3=< -0.165 0.165 0.165 > lattice: a= 26.870 b= 26.870 c= 26.870 alpha= 60.000 beta= 60.000 gamma= 60.000 omega= 13718.0 density cutoff=100.000 fft=100x100x100( 282860 waves 8839 per task) wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 3616 per task) technical parameters: time step= 5.80 fictitious mass= 400000.0 tolerance=0.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) == Energy Calculation == ============ Grassmann lmbfgs iteration ============ >>> ITERATION STARTED AT Wed Sep 20 01:39:14 2023 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.1129913451E+03 -0.43594E-05 0.50009E-03 20 -0.1129913564E+03 -0.45554E-06 0.57291E-06 30 -0.1129913592E+03 -0.18107E-06 0.64989E-06 40 -0.1129913606E+03 -0.11901E-06 0.11522E-05 50 -0.1129913619E+03 -0.13500E-06 0.34617E-05 - 10 steepest descent iterations performed 60 -0.1129913622E+03 -0.82785E-07 0.38990E-08 *** tolerance ok. iteration terminated >>> ITERATION ENDED AT Wed Sep 20 01:42:16 2023 <<< == Summary Of Results == number of electrons: spin up= 14.00000 down= 8.00000 (real space) total energy : -0.1129913622E+03 ( -0.56496E+02/ion) total orbital energy: -0.1406872766E+02 ( -0.63949E+00/electron) hartree energy : 0.1169555287E+03 ( 0.53162E+01/electron) exc-corr energy : -0.2711810312E+02 ( -0.12326E+01/electron) ion-ion energy : 0.2623820806E+02 ( 0.13119E+02/ion) kinetic (planewave) : 0.8224496089E+02 ( 0.37384E+01/electron) V_local (planewave) : -0.2571583899E+03 ( -0.11689E+02/electron) V_nl (planewave) : -0.5415356676E+02 ( -0.24615E+01/electron) V_Coul (planewave) : 0.2339110573E+03 ( 0.10632E+02/electron) V_xc. (planewave) : -0.1891278918E+02 ( -0.85967E+00/electron) Virial Coefficient : -0.1171058841E+01 orbital energies: -0.1877691E+00 ( -5.109eV) -0.1966767E+00 ( -5.352eV) -0.2171655E+00 ( -5.909eV) -0.2178755E+00 ( -5.929eV) -0.2333462E+00 ( -6.350eV) -0.2440525E+00 ( -6.641eV) -0.2813861E+00 ( -7.657eV) -0.2169462E+00 ( -5.903eV) -0.2899685E+00 ( -7.891eV) -0.2373872E+00 ( -6.460eV) -0.3036707E+00 ( -8.263eV) -0.2385385E+00 ( -6.491eV) -0.5500500E+00 ( -14.968eV) -0.5532953E+00 ( -15.056eV) -0.1084176E+01 ( -29.502eV) -0.9978824E+00 ( -27.154eV) -0.1084325E+01 ( -29.506eV) -0.9980981E+00 ( -27.160eV) -0.1118834E+01 ( -30.445eV) -0.1058540E+01 ( -28.805eV) -0.1930074E+01 ( -52.520eV) -0.1828669E+01 ( -49.761eV) Total PSPW energy : -0.1129913622E+03 === Spin Contamination === = 12.000000000000000 = 12.133042297449077 == Center of Charge == spin up ( 0.2258, -0.0022, -0.0022 ) spin down ( 0.9727, -0.0022, -0.0022 ) total ( 0.4974, -0.0022, -0.0022 ) ionic ( 0.4304, 0.0000, 0.0000 ) == Molecular Dipole wrt Center of Mass == mu = ( -1.4728, 0.0487, 0.0486 ) au |mu| = 1.4744 au, 3.7473 Debye output psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-179372.movecs == Timing == cputime in seconds prologue : 0.227523E+02 main loop : 0.181903E+03 epilogue : 0.303189E+01 total : 0.207687E+03 cputime/step: 0.139925E+01 ( 130 evalulations, 52 linesearches) Time spent doing total step percent total time : 0.207721E+03 0.159785E+01 100.0 % i/o time : 0.412331E+01 0.317178E-01 2.0 % FFTs : 0.544897E+02 0.419151E+00 26.2 % dot products : 0.311615E+01 0.239704E-01 1.5 % geodesic : 0.115001E+02 0.884625E-01 5.5 % ffm_dgemm : 0.114317E+01 0.879359E-02 0.6 % fmf_dgemm : 0.108090E+02 0.831464E-01 5.2 % mmm_dgemm : 0.129698E-01 0.997675E-04 0.0 % m_diagonalize : 0.153544E-01 0.118111E-03 0.0 % exchange correlation : 0.332933E+02 0.256103E+00 16.0 % local pseudopotentials : 0.735998E-02 0.566152E-04 0.0 % non-local pseudopotentials : 0.597321E+01 0.459478E-01 2.9 % structure factors : 0.184816E+00 0.142166E-02 0.1 % phase factors : 0.419617E-04 0.322782E-06 0.0 % masking and packing : 0.198053E+02 0.152349E+00 9.5 % queue fft : 0.675116E+02 0.519320E+00 32.5 % queue fft (serial) : 0.129252E+02 0.994248E-01 6.2 % queue fft (message passing): 0.525220E+02 0.404015E+00 25.3 % non-local psp FFM : 0.205186E+01 0.157835E-01 1.0 % non-local psp FMF : 0.220904E+01 0.169926E-01 1.1 % non-local psp FFM A : 0.822110E+00 0.632392E-02 0.4 % non-local psp FFM B : 0.103196E+01 0.793813E-02 0.5 % >>> JOB COMPLETED AT Wed Sep 20 01:42:19 2023 <<< Line search: step= 1.00 grad=-8.4D-06 hess= 4.3D-05 energy= -112.991362 mode=bracket new step= 0.10 predicted energy= -112.991397 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 -------- Step 6 -------- 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 -0.16398927 0.00000000 0.00000000 2 N 7.0000 1.55460047 0.00000000 0.00000000 Atomic Mass ----------- Eu 152.920900 N 14.003070 Effective nuclear repulsion energy (a.u.) 135.7899220196 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 1.0410108801 0.0000000000 0.0000000000 **************************************************** * * * NWPW PSPW Calculation * * * * [ (Grassmann/Stiefel manifold implementation) ] * * * * [ NorthWest Chemistry implementation ] * * * * version #5.10 06/12/02 * * * * This code was developed by Eric J. Bylaska, * * and was based upon algorithms and code * * developed by the group of Prof. John H. Weare * * * **************************************************** >>> JOB STARTED AT Wed Sep 20 01:42:19 2023 <<< ================ input data ======================== ====================================================== || Some distances are very short. Check coordinates || ====================================================== input psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-179372.movecs number of processors used: 32 processor grid : 32 x 1 parallel mapping :2d-hilbert parallel mapping : balanced number of threads : 1 parallel io : off options: boundary conditions = aperiodic (version4) electron spin = unrestricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Eu valence charge: 17.0000 lmax= 3 comment : Parameterized Eu TM psp (4f5s5p5d6s6p projectors, 4/6/2022 by EJB) pseudpotential type : 0 highest angular component : 3 local potential used : 0 number of non-local projections: 25 aperiodic cutoff radius : 1.000 semicore corrections included : 0.900 (radius) 10.477 (charge) cutoff = 1.618 1.828 3.813 1.403 2: N valence charge: 5.0000 lmax= 2 comment : Hamann pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 aperiodic cutoff radius : 1.000 cutoff = 0.700 0.700 0.700 total charge: 0.000 atomic composition: Eu : 1 N : 1 number of electrons: spin up= 14 ( 14 per task) down= 8 ( 8 per task) (Fourier space) number of orbitals : spin up= 14 ( 14 per task) down= 8 ( 8 per task) (Fourier space) supercell: cell_name: cell_default lattice: a1=< 19.000 19.000 0.000 > a2=< 19.000 0.000 19.000 > a3=< 0.000 19.000 19.000 > reciprocal: b1=< 0.165 0.165 -0.165 > b2=< 0.165 -0.165 0.165 > b3=< -0.165 0.165 0.165 > lattice: a= 26.870 b= 26.870 c= 26.870 alpha= 60.000 beta= 60.000 gamma= 60.000 omega= 13718.0 density cutoff=100.000 fft=100x100x100( 282860 waves 8839 per task) wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 3616 per task) technical parameters: time step= 5.80 fictitious mass= 400000.0 tolerance=0.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) == Energy Calculation == ============ Grassmann lmbfgs iteration ============ >>> ITERATION STARTED AT Wed Sep 20 01:42:42 2023 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.1129913864E+03 -0.35636E-05 0.40665E-03 20 -0.1129913955E+03 -0.36355E-06 0.36070E-06 30 -0.1129913978E+03 -0.12501E-06 0.21546E-06 40 -0.1129913980E+03 -0.94900E-07 0.53573E-08 *** tolerance ok. iteration terminated >>> ITERATION ENDED AT Wed Sep 20 01:44:32 2023 <<< == Summary Of Results == number of electrons: spin up= 14.00000 down= 8.00000 (real space) total energy : -0.1129913980E+03 ( -0.56496E+02/ion) total orbital energy: -0.1407091154E+02 ( -0.63959E+00/electron) hartree energy : 0.1168869184E+03 ( 0.53130E+01/electron) exc-corr energy : -0.2711610460E+02 ( -0.12326E+01/electron) ion-ion energy : 0.2617266071E+02 ( 0.13086E+02/ion) kinetic (planewave) : 0.8224067417E+02 ( 0.37382E+01/electron) V_local (planewave) : -0.2570148536E+03 ( -0.11682E+02/electron) V_nl (planewave) : -0.5416069306E+02 ( -0.24618E+01/electron) V_Coul (planewave) : 0.2337738367E+03 ( 0.10626E+02/electron) V_xc. (planewave) : -0.1890987580E+02 ( -0.85954E+00/electron) Virial Coefficient : -0.1171094312E+01 orbital energies: -0.1881705E+00 ( -5.120eV) -0.1969667E+00 ( -5.360eV) -0.2175189E+00 ( -5.919eV) -0.2178554E+00 ( -5.928eV) -0.2333958E+00 ( -6.351eV) -0.2433749E+00 ( -6.623eV) -0.2813551E+00 ( -7.656eV) -0.2166752E+00 ( -5.896eV) -0.2905665E+00 ( -7.907eV) -0.2366610E+00 ( -6.440eV) -0.3041156E+00 ( -8.275eV) -0.2378311E+00 ( -6.472eV) -0.5502797E+00 ( -14.974eV) -0.5539928E+00 ( -15.075eV) -0.1084704E+01 ( -29.517eV) -0.9983284E+00 ( -27.166eV) -0.1084863E+01 ( -29.521eV) -0.9985258E+00 ( -27.171eV) -0.1118377E+01 ( -30.433eV) -0.1057863E+01 ( -28.786eV) -0.1930516E+01 ( -52.532eV) -0.1828975E+01 ( -49.769eV) Total PSPW energy : -0.1129913980E+03 === Spin Contamination === = 12.000000000000000 = 12.136310309207047 == Center of Charge == spin up ( 0.2230, -0.0021, -0.0021 ) spin down ( 0.9729, -0.0022, -0.0022 ) total ( 0.4957, -0.0021, -0.0021 ) ionic ( 0.4282, 0.0000, 0.0000 ) == Molecular Dipole wrt Center of Mass == mu = ( -1.4852, 0.0467, 0.0467 ) au |mu| = 1.4867 au, 3.7785 Debye Translation force removed: ( -0.05873 0.01170 0.01172) ============= Ion Gradients ================= Ion Forces: 1 Eu ( -0.000066 0.001044 0.001046 ) 2 N ( 0.000723 -0.011404 -0.011423 ) C.O.M. ( -0.000000 0.000000 -0.000000 ) =============================================== |F| = 0.162249E-01 |F|/nion = 0.811244E-02 max|Fatom|= 0.161573E-01 ( 0.831eV/Angstrom) output psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-179372.movecs == Timing == cputime in seconds prologue : 0.227422E+02 main loop : 0.110238E+03 epilogue : 0.272789E+01 total : 0.135708E+03 cputime/step: 0.141331E+01 ( 78 evalulations, 32 linesearches) Time spent doing total step percent total time : 0.135742E+03 0.174028E+01 100.0 % i/o time : 0.380658E+01 0.488023E-01 2.8 % FFTs : 0.336406E+02 0.431290E+00 24.8 % dot products : 0.218820E+01 0.280539E-01 1.6 % geodesic : 0.717637E+01 0.920048E-01 5.3 % ffm_dgemm : 0.680073E+00 0.871889E-02 0.5 % fmf_dgemm : 0.663880E+01 0.851128E-01 4.9 % mmm_dgemm : 0.690055E-02 0.884686E-04 0.0 % m_diagonalize : 0.958276E-02 0.122856E-03 0.0 % exchange correlation : 0.200496E+02 0.257046E+00 14.8 % local pseudopotentials : 0.211170E-01 0.270730E-03 0.0 % non-local pseudopotentials : 0.382384E+01 0.490236E-01 2.8 % structure factors : 0.122045E+00 0.156468E-02 0.1 % phase factors : 0.429153E-04 0.550197E-06 0.0 % masking and packing : 0.106976E+02 0.137149E+00 7.9 % queue fft : 0.398177E+02 0.510483E+00 29.3 % queue fft (serial) : 0.754835E+01 0.967737E-01 5.6 % queue fft (message passing): 0.310748E+02 0.398395E+00 22.9 % non-local psp FFM : 0.136560E+01 0.175077E-01 1.0 % non-local psp FMF : 0.131804E+01 0.168979E-01 1.0 % non-local psp FFM A : 0.502350E+00 0.644039E-02 0.4 % non-local psp FFM B : 0.693013E+00 0.888478E-02 0.5 % >>> JOB COMPLETED AT Wed Sep 20 01:44:35 2023 <<< no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 6 -112.99139799 -1.5D-06 0.00039 0.00039 0.00026 0.00044 4530.3 ok ok ok Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.71859 -0.00039 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 **************************************************** * * * NWPW PSPW Calculation * * * * [ (Grassmann/Stiefel manifold implementation) ] * * * * [ NorthWest Chemistry implementation ] * * * * version #5.10 06/12/02 * * * * This code was developed by Eric J. Bylaska, * * and was based upon algorithms and code * * developed by the group of Prof. John H. Weare * * * **************************************************** >>> JOB STARTED AT Wed Sep 20 01:44:35 2023 <<< ================ input data ======================== ====================================================== || Some distances are very short. Check coordinates || ====================================================== input psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-179372.movecs number of processors used: 32 processor grid : 32 x 1 parallel mapping :2d-hilbert parallel mapping : balanced number of threads : 1 parallel io : off options: boundary conditions = aperiodic (version4) electron spin = unrestricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Eu valence charge: 17.0000 lmax= 3 comment : Parameterized Eu TM psp (4f5s5p5d6s6p projectors, 4/6/2022 by EJB) pseudpotential type : 0 highest angular component : 3 local potential used : 0 number of non-local projections: 25 aperiodic cutoff radius : 1.000 semicore corrections included : 0.900 (radius) 10.477 (charge) cutoff = 1.618 1.828 3.813 1.403 2: N valence charge: 5.0000 lmax= 2 comment : Hamann pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 aperiodic cutoff radius : 1.000 cutoff = 0.700 0.700 0.700 total charge: 0.000 atomic composition: Eu : 1 N : 1 number of electrons: spin up= 14 ( 14 per task) down= 8 ( 8 per task) (Fourier space) number of orbitals : spin up= 14 ( 14 per task) down= 8 ( 8 per task) (Fourier space) supercell: cell_name: cell_default lattice: a1=< 19.000 19.000 0.000 > a2=< 19.000 0.000 19.000 > a3=< 0.000 19.000 19.000 > reciprocal: b1=< 0.165 0.165 -0.165 > b2=< 0.165 -0.165 0.165 > b3=< -0.165 0.165 0.165 > lattice: a= 26.870 b= 26.870 c= 26.870 alpha= 60.000 beta= 60.000 gamma= 60.000 omega= 13718.0 density cutoff=100.000 fft=100x100x100( 282860 waves 8839 per task) wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 3616 per task) technical parameters: time step= 5.80 fictitious mass= 400000.0 tolerance=0.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) == Energy Calculation == ============ Grassmann lmbfgs iteration ============ >>> ITERATION STARTED AT Wed Sep 20 01:44:58 2023 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.1129913983E+03 -0.33521E-07 0.43936E-06 20 -0.1129913984E+03 -0.35595E-07 0.64228E-09 *** tolerance ok. iteration terminated >>> ITERATION ENDED AT Wed Sep 20 01:45:35 2023 <<< == Summary Of Results == number of electrons: spin up= 14.00000 down= 8.00000 (real space) total energy : -0.1129913984E+03 ( -0.56496E+02/ion) total orbital energy: -0.1407087265E+02 ( -0.63959E+00/electron) hartree energy : 0.1168848062E+03 ( 0.53129E+01/electron) exc-corr energy : -0.2711605378E+02 ( -0.12325E+01/electron) ion-ion energy : 0.2617053939E+02 ( 0.13085E+02/ion) kinetic (planewave) : 0.8224098014E+02 ( 0.37382E+01/electron) V_local (planewave) : -0.2570103194E+03 ( -0.11682E+02/electron) V_nl (planewave) : -0.5416135093E+02 ( -0.24619E+01/electron) V_Coul (planewave) : 0.2337696125E+03 ( 0.10626E+02/electron) V_xc. (planewave) : -0.1890979493E+02 ( -0.85954E+00/electron) Virial Coefficient : -0.1171093202E+01 orbital energies: -0.1881684E+00 ( -5.120eV) -0.1969646E+00 ( -5.360eV) -0.2175209E+00 ( -5.919eV) -0.2178498E+00 ( -5.928eV) -0.2333958E+00 ( -6.351eV) -0.2433587E+00 ( -6.622eV) -0.2813484E+00 ( -7.656eV) -0.2166704E+00 ( -5.896eV) -0.2905687E+00 ( -7.907eV) -0.2366417E+00 ( -6.439eV) -0.3041211E+00 ( -8.276eV) -0.2378129E+00 ( -6.471eV) -0.5502927E+00 ( -14.974eV) -0.5540157E+00 ( -15.076eV) -0.1084713E+01 ( -29.517eV) -0.9983376E+00 ( -27.166eV) -0.1084875E+01 ( -29.521eV) -0.9985314E+00 ( -27.172eV) -0.1118354E+01 ( -30.432eV) -0.1057835E+01 ( -28.785eV) -0.1930521E+01 ( -52.533eV) -0.1828976E+01 ( -49.769eV) Total PSPW energy : -0.1129913984E+03 === Spin Contamination === = 12.000000000000000 = 12.136485984246995 == Center of Charge == spin up ( 0.2229, -0.0021, -0.0021 ) spin down ( 0.9729, -0.0022, -0.0022 ) total ( 0.4956, -0.0021, -0.0021 ) ionic ( 0.4281, 0.0000, 0.0000 ) == Molecular Dipole wrt Center of Mass == mu = ( -1.4851, 0.0467, 0.0467 ) au |mu| = 1.4865 au, 3.7781 Debye output psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-179372.movecs == Timing == cputime in seconds prologue : 0.227231E+02 main loop : 0.376168E+02 epilogue : 0.238771E+01 total : 0.627276E+02 cputime/step: 0.139322E+01 ( 27 evalulations, 11 linesearches) Time spent doing total step percent total time : 0.627618E+02 0.232451E+01 100.0 % i/o time : 0.347510E+01 0.128707E+00 5.5 % FFTs : 0.114446E+02 0.423874E+00 18.2 % dot products : 0.668071E+00 0.247434E-01 1.1 % geodesic : 0.240637E+01 0.891247E-01 3.8 % ffm_dgemm : 0.227042E+00 0.840898E-02 0.4 % fmf_dgemm : 0.226538E+01 0.839028E-01 3.6 % mmm_dgemm : 0.236678E-02 0.876586E-04 0.0 % m_diagonalize : 0.347829E-02 0.128826E-03 0.0 % exchange correlation : 0.675915E+01 0.250339E+00 10.8 % local pseudopotentials : 0.679612E-02 0.251708E-03 0.0 % non-local pseudopotentials : 0.126842E+01 0.469785E-01 2.0 % structure factors : 0.399330E-01 0.147900E-02 0.1 % phase factors : 0.391006E-04 0.144817E-05 0.0 % masking and packing : 0.383978E+01 0.142214E+00 6.1 % queue fft : 0.136415E+02 0.505240E+00 21.7 % queue fft (serial) : 0.259679E+01 0.961773E-01 4.1 % queue fft (message passing): 0.106236E+02 0.393467E+00 16.9 % non-local psp FFM : 0.453398E+00 0.167925E-01 0.7 % non-local psp FMF : 0.460893E+00 0.170701E-01 0.7 % non-local psp FFM A : 0.172876E+00 0.640282E-02 0.3 % non-local psp FFM B : 0.236881E+00 0.877339E-02 0.4 % >>> JOB COMPLETED AT Wed Sep 20 01:45:38 2023 <<< Line search: step= 1.00 grad=-1.0D-07 hess=-2.6D-07 energy= -112.991398 mode=negative new step= 2.00 predicted energy= -112.991399 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 -------- Step 7 -------- 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 -0.16412857 0.00000000 0.00000000 2 N 7.0000 1.55473977 0.00000000 0.00000000 Atomic Mass ----------- Eu 152.920900 N 14.003070 Effective nuclear repulsion energy (a.u.) 135.7679120407 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 1.0262690443 0.0000000000 0.0000000000 **************************************************** * * * NWPW PSPW Calculation * * * * [ (Grassmann/Stiefel manifold implementation) ] * * * * [ NorthWest Chemistry implementation ] * * * * version #5.10 06/12/02 * * * * This code was developed by Eric J. Bylaska, * * and was based upon algorithms and code * * developed by the group of Prof. John H. Weare * * * **************************************************** >>> JOB STARTED AT Wed Sep 20 01:45:38 2023 <<< ================ input data ======================== ====================================================== || Some distances are very short. Check coordinates || ====================================================== input psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-179372.movecs number of processors used: 32 processor grid : 32 x 1 parallel mapping :2d-hilbert parallel mapping : balanced number of threads : 1 parallel io : off options: boundary conditions = aperiodic (version4) electron spin = unrestricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Eu valence charge: 17.0000 lmax= 3 comment : Parameterized Eu TM psp (4f5s5p5d6s6p projectors, 4/6/2022 by EJB) pseudpotential type : 0 highest angular component : 3 local potential used : 0 number of non-local projections: 25 aperiodic cutoff radius : 1.000 semicore corrections included : 0.900 (radius) 10.477 (charge) cutoff = 1.618 1.828 3.813 1.403 2: N valence charge: 5.0000 lmax= 2 comment : Hamann pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 aperiodic cutoff radius : 1.000 cutoff = 0.700 0.700 0.700 total charge: 0.000 atomic composition: Eu : 1 N : 1 number of electrons: spin up= 14 ( 14 per task) down= 8 ( 8 per task) (Fourier space) number of orbitals : spin up= 14 ( 14 per task) down= 8 ( 8 per task) (Fourier space) supercell: cell_name: cell_default lattice: a1=< 19.000 19.000 0.000 > a2=< 19.000 0.000 19.000 > a3=< 0.000 19.000 19.000 > reciprocal: b1=< 0.165 0.165 -0.165 > b2=< 0.165 -0.165 0.165 > b3=< -0.165 0.165 0.165 > lattice: a= 26.870 b= 26.870 c= 26.870 alpha= 60.000 beta= 60.000 gamma= 60.000 omega= 13718.0 density cutoff=100.000 fft=100x100x100( 282860 waves 8839 per task) wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 3616 per task) technical parameters: time step= 5.80 fictitious mass= 400000.0 tolerance=0.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) == Energy Calculation == ============ Grassmann lmbfgs iteration ============ >>> ITERATION STARTED AT Wed Sep 20 01:46:01 2023 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.1129913984E+03 -0.19938E-07 0.42948E-06 20 -0.1129913985E+03 -0.25788E-07 0.78927E-09 *** tolerance ok. iteration terminated >>> ITERATION ENDED AT Wed Sep 20 01:46:38 2023 <<< == Summary Of Results == number of electrons: spin up= 14.00000 down= 8.00000 (real space) total energy : -0.1129913985E+03 ( -0.56496E+02/ion) total orbital energy: -0.1407067440E+02 ( -0.63958E+00/electron) hartree energy : 0.1168828573E+03 ( 0.53129E+01/electron) exc-corr energy : -0.2711601759E+02 ( -0.12325E+01/electron) ion-ion energy : 0.2616841842E+02 ( 0.13084E+02/ion) kinetic (planewave) : 0.8224132071E+02 ( 0.37382E+01/electron) V_local (planewave) : -0.2570059763E+03 ( -0.11682E+02/electron) V_nl (planewave) : -0.5416200105E+02 ( -0.24619E+01/electron) V_Coul (planewave) : 0.2337657146E+03 ( 0.10626E+02/electron) V_xc. (planewave) : -0.1890973240E+02 ( -0.85953E+00/electron) Virial Coefficient : -0.1171090083E+01 orbital energies: -0.1881716E+00 ( -5.120eV) -0.1969568E+00 ( -5.360eV) -0.2175149E+00 ( -5.919eV) -0.2178383E+00 ( -5.928eV) -0.2333843E+00 ( -6.351eV) -0.2433317E+00 ( -6.621eV) -0.2813318E+00 ( -7.655eV) -0.2166620E+00 ( -5.896eV) -0.2905626E+00 ( -7.907eV) -0.2366146E+00 ( -6.439eV) -0.3041171E+00 ( -8.276eV) -0.2377869E+00 ( -6.471eV) -0.5502983E+00 ( -14.974eV) -0.5540354E+00 ( -15.076eV) -0.1084714E+01 ( -29.517eV) -0.9983373E+00 ( -27.166eV) -0.1084877E+01 ( -29.521eV) -0.9985279E+00 ( -27.172eV) -0.1118327E+01 ( -30.431eV) -0.1057800E+01 ( -28.784eV) -0.1930518E+01 ( -52.532eV) -0.1828968E+01 ( -49.769eV) Total PSPW energy : -0.1129913985E+03 === Spin Contamination === = 12.000000000000000 = 12.136671562292491 == Center of Charge == spin up ( 0.2228, -0.0021, -0.0021 ) spin down ( 0.9729, -0.0022, -0.0022 ) total ( 0.4956, -0.0021, -0.0021 ) ionic ( 0.4281, 0.0000, 0.0000 ) == Molecular Dipole wrt Center of Mass == mu = ( -1.4852, 0.0466, 0.0466 ) au |mu| = 1.4866 au, 3.7784 Debye Translation force removed: ( -0.05841 0.01181 0.01182) ============= Ion Gradients ================= Ion Forces: 1 Eu ( -0.000038 0.001054 0.001055 ) 2 N ( 0.000412 -0.011507 -0.011525 ) C.O.M. ( -0.000000 -0.000000 0.000000 ) =============================================== |F| = 0.163594E-01 |F|/nion = 0.817971E-02 max|Fatom|= 0.162913E-01 ( 0.838eV/Angstrom) output psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-179372.movecs == Timing == cputime in seconds prologue : 0.227513E+02 main loop : 0.378686E+02 epilogue : 0.217255E+01 total : 0.627925E+02 cputime/step: 0.140254E+01 ( 27 evalulations, 11 linesearches) Time spent doing total step percent total time : 0.628274E+02 0.232694E+01 100.0 % i/o time : 0.326265E+01 0.120839E+00 5.2 % FFTs : 0.114959E+02 0.425773E+00 18.3 % dot products : 0.734584E+00 0.272068E-01 1.2 % geodesic : 0.240029E+01 0.888996E-01 3.8 % ffm_dgemm : 0.227225E+00 0.841574E-02 0.4 % fmf_dgemm : 0.226270E+01 0.838036E-01 3.6 % mmm_dgemm : 0.240946E-02 0.892392E-04 0.0 % m_diagonalize : 0.343823E-02 0.127342E-03 0.0 % exchange correlation : 0.672248E+01 0.248981E+00 10.7 % local pseudopotentials : 0.210261E-01 0.778746E-03 0.0 % non-local pseudopotentials : 0.138909E+01 0.514479E-01 2.2 % structure factors : 0.523853E-01 0.194020E-02 0.1 % phase factors : 0.400543E-04 0.148349E-05 0.0 % masking and packing : 0.372368E+01 0.137914E+00 5.9 % queue fft : 0.136216E+02 0.504505E+00 21.7 % queue fft (serial) : 0.258424E+01 0.957124E-01 4.1 % queue fft (message passing): 0.106304E+02 0.393717E+00 16.9 % non-local psp FFM : 0.443270E+00 0.164174E-01 0.7 % non-local psp FMF : 0.462455E+00 0.171279E-01 0.7 % non-local psp FFM A : 0.172316E+00 0.638207E-02 0.3 % non-local psp FFM B : 0.230526E+00 0.853800E-02 0.4 % >>> JOB COMPLETED AT Wed Sep 20 01:46:41 2023 <<< no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 7 -112.99139847 -4.8D-07 0.00022 0.00022 0.00015 0.00026 4656.0 ok ok ok ok Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.71887 -0.00022 ---------------------- Optimization converged ---------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 7 -112.99139847 -4.8D-07 0.00022 0.00022 0.00015 0.00026 4656.0 ok ok ok ok Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.71887 -0.00022 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 -0.16412857 0.00000000 0.00000000 2 N 7.0000 1.55473977 0.00000000 0.00000000 Atomic Mass ----------- Eu 152.920900 N 14.003070 Effective nuclear repulsion energy (a.u.) 135.7679120407 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 1.0262690443 0.0000000000 0.0000000000 Final and change from initial internal coordinates -------------------------------------------------- Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles Type Name I J K L M Value Change ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.71887 -0.01940 ============================================================================== internuclear distances ------------------------------------------------------------------------------ center one | center two | atomic units | angstroms ------------------------------------------------------------------------------ 2 N | 1 Eu | 3.24819 | 1.71887 ------------------------------------------------------------------------------ number of included internuclear distances: 1 ============================================================================== Task times cpu: 4593.5s wall: 4655.8s NWChem Input Module ------------------- NWChem Nuclear Hessian and Frequency Analysis --------------------------------------------- NWChem Finite-difference Hessian -------------------------------- **************************************************** * * * NWPW PSPW Calculation * * * * [ (Grassmann/Stiefel manifold implementation) ] * * * * [ NorthWest Chemistry implementation ] * * * * version #5.10 06/12/02 * * * * This code was developed by Eric J. Bylaska, * * and was based upon algorithms and code * * developed by the group of Prof. John H. Weare * * * **************************************************** >>> JOB STARTED AT Wed Sep 20 01:46:41 2023 <<< ================ input data ======================== ====================================================== || Some distances are very short. Check coordinates || ====================================================== input psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-179372.movecs number of processors used: 32 processor grid : 32 x 1 parallel mapping :2d-hilbert parallel mapping : balanced number of threads : 1 parallel io : off options: boundary conditions = aperiodic (version4) electron spin = unrestricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Eu valence charge: 17.0000 lmax= 3 comment : Parameterized Eu TM psp (4f5s5p5d6s6p projectors, 4/6/2022 by EJB) pseudpotential type : 0 highest angular component : 3 local potential used : 0 number of non-local projections: 25 aperiodic cutoff radius : 1.000 semicore corrections included : 0.900 (radius) 10.477 (charge) cutoff = 1.618 1.828 3.813 1.403 2: N valence charge: 5.0000 lmax= 2 comment : Hamann pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 aperiodic cutoff radius : 1.000 cutoff = 0.700 0.700 0.700 total charge: 0.000 atomic composition: Eu : 1 N : 1 number of electrons: spin up= 14 ( 14 per task) down= 8 ( 8 per task) (Fourier space) number of orbitals : spin up= 14 ( 14 per task) down= 8 ( 8 per task) (Fourier space) supercell: cell_name: cell_default lattice: a1=< 19.000 19.000 0.000 > a2=< 19.000 0.000 19.000 > a3=< 0.000 19.000 19.000 > reciprocal: b1=< 0.165 0.165 -0.165 > b2=< 0.165 -0.165 0.165 > b3=< -0.165 0.165 0.165 > lattice: a= 26.870 b= 26.870 c= 26.870 alpha= 60.000 beta= 60.000 gamma= 60.000 omega= 13718.0 density cutoff=100.000 fft=100x100x100( 282860 waves 8839 per task) wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 3616 per task) technical parameters: time step= 5.80 fictitious mass= 400000.0 tolerance=0.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) == Energy Calculation == ============ Grassmann lmbfgs iteration ============ >>> ITERATION STARTED AT Wed Sep 20 01:47:04 2023 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.1129913985E+03 -0.14753E-07 0.14727E-10 *** tolerance ok. iteration terminated >>> ITERATION ENDED AT Wed Sep 20 01:47:10 2023 <<< == Summary Of Results == number of electrons: spin up= 14.00000 down= 8.00000 (real space) total energy : -0.1129913985E+03 ( -0.56496E+02/ion) total orbital energy: -0.1407064745E+02 ( -0.63957E+00/electron) hartree energy : 0.1168828850E+03 ( 0.53129E+01/electron) exc-corr energy : -0.2711602000E+02 ( -0.12325E+01/electron) ion-ion energy : 0.2616841842E+02 ( 0.13084E+02/ion) kinetic (planewave) : 0.8224133130E+02 ( 0.37382E+01/electron) V_local (planewave) : -0.2570060065E+03 ( -0.11682E+02/electron) V_nl (planewave) : -0.5416200669E+02 ( -0.24619E+01/electron) V_Coul (planewave) : 0.2337657699E+03 ( 0.10626E+02/electron) V_xc. (planewave) : -0.1890973551E+02 ( -0.85953E+00/electron) Virial Coefficient : -0.1171089733E+01 orbital energies: -0.1881716E+00 ( -5.120eV) -0.1969560E+00 ( -5.359eV) -0.2175139E+00 ( -5.919eV) -0.2178372E+00 ( -5.928eV) -0.2333830E+00 ( -6.351eV) -0.2433299E+00 ( -6.621eV) -0.2813303E+00 ( -7.655eV) -0.2166607E+00 ( -5.896eV) -0.2905613E+00 ( -7.907eV) -0.2366128E+00 ( -6.439eV) -0.3041158E+00 ( -8.275eV) -0.2377851E+00 ( -6.471eV) -0.5502964E+00 ( -14.974eV) -0.5540338E+00 ( -15.076eV) -0.1084713E+01 ( -29.517eV) -0.9983363E+00 ( -27.166eV) -0.1084876E+01 ( -29.521eV) -0.9985269E+00 ( -27.172eV) -0.1118325E+01 ( -30.431eV) -0.1057799E+01 ( -28.784eV) -0.1930517E+01 ( -52.532eV) -0.1828967E+01 ( -49.769eV) Total PSPW energy : -0.1129913985E+03 === Spin Contamination === = 12.000000000000000 = 12.136674844203707 == Center of Charge == spin up ( 0.2228, -0.0021, -0.0021 ) spin down ( 0.9729, -0.0022, -0.0022 ) total ( 0.4956, -0.0021, -0.0021 ) ionic ( 0.4281, 0.0000, 0.0000 ) == Molecular Dipole wrt Center of Mass == mu = ( -1.4852, 0.0466, 0.0466 ) au |mu| = 1.4866 au, 3.7785 Debye output psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-179372.movecs == Timing == cputime in seconds prologue : 0.230889E+02 main loop : 0.662364E+01 epilogue : 0.225214E+01 total : 0.319647E+02 cputime/step: 0.132473E+01 ( 5 evalulations, 1 linesearches) Time spent doing total step percent total time : 0.319990E+02 0.639979E+01 100.0 % i/o time : 0.334735E+01 0.669471E+00 10.5 % FFTs : 0.218866E+01 0.437732E+00 6.8 % dot products : 0.993105E-01 0.198621E-01 0.3 % geodesic : 0.210027E+00 0.420053E-01 0.7 % ffm_dgemm : 0.266149E-01 0.532298E-02 0.1 % fmf_dgemm : 0.215916E+00 0.431832E-01 0.7 % mmm_dgemm : 0.215292E-03 0.430584E-04 0.0 % m_diagonalize : 0.590086E-03 0.118017E-03 0.0 % exchange correlation : 0.125593E+01 0.251186E+00 3.9 % local pseudopotentials : 0.671387E-02 0.134277E-02 0.0 % non-local pseudopotentials : 0.232515E+00 0.465030E-01 0.7 % structure factors : 0.852108E-02 0.170422E-02 0.0 % phase factors : 0.410080E-04 0.820160E-05 0.0 % masking and packing : 0.735656E+00 0.147131E+00 2.3 % queue fft : 0.249869E+01 0.499737E+00 7.8 % queue fft (serial) : 0.481880E+00 0.963760E-01 1.5 % queue fft (message passing): 0.194181E+01 0.388362E+00 6.1 % non-local psp FFM : 0.814126E-01 0.162825E-01 0.3 % non-local psp FMF : 0.857053E-01 0.171411E-01 0.3 % non-local psp FFM A : 0.320532E-01 0.641065E-02 0.1 % non-local psp FFM B : 0.412753E-01 0.825505E-02 0.1 % >>> JOB COMPLETED AT Wed Sep 20 01:47:13 2023 <<< Saving state for pspw with suffix hess /home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-179372.movecs initial hessian zero matrix atom: 1 xyz: 1(+) wall time: 4688.6 date: Wed Sep 20 01:47:13 2023 ====================================================== || Some distances are very short. Check coordinates || ====================================================== Fixed ion positions: 2 Total PSPW energy : -0.1129907038E+03 == Timing == cputime in seconds prologue : 0.227766E+02 main loop : 0.265286E+03 epilogue : 0.274504E+01 total : 0.290807E+03 cputime/step: 0.138170E+01 ( 192 evalulations, 73 linesearches) >>> JOB COMPLETED AT Wed Sep 20 01:52:05 2023 <<< atom: 1 xyz: 1(-) wall time: 4980.7 date: Wed Sep 20 01:52:05 2023 ====================================================== || Some distances are very short. Check coordinates || ====================================================== Fixed ion positions: 2 Total PSPW energy : -0.1129918492E+03 == Timing == cputime in seconds prologue : 0.227697E+02 main loop : 0.168160E+03 epilogue : 0.232687E+01 total : 0.193257E+03 cputime/step: 0.140134E+01 ( 120 evalulations, 51 linesearches) >>> JOB COMPLETED AT Wed Sep 20 01:55:22 2023 <<< atom: 1 xyz: 2(+) wall time: 5177.9 date: Wed Sep 20 01:55:22 2023 ====================================================== || Some distances are very short. Check coordinates || ====================================================== Fixed ion positions: 2 Total PSPW energy : -0.1129914614E+03 == Timing == cputime in seconds prologue : 0.227812E+02 main loop : 0.359823E+03 epilogue : 0.224197E+01 total : 0.384846E+03 cputime/step: 0.140556E+01 ( 256 evalulations, 111 linesearches) >>> JOB COMPLETED AT Wed Sep 20 02:01:49 2023 <<< atom: 1 xyz: 2(-) wall time: 5564.9 date: Wed Sep 20 02:01:49 2023 ====================================================== || Some distances are very short. Check coordinates || ====================================================== Fixed ion positions: 2 Total PSPW energy : -0.1129911817E+03 == Timing == cputime in seconds prologue : 0.227756E+02 main loop : 0.232250E+03 epilogue : 0.247602E+01 total : 0.257502E+03 cputime/step: 0.140758E+01 ( 165 evalulations, 71 linesearches) >>> JOB COMPLETED AT Wed Sep 20 02:06:09 2023 <<< atom: 1 xyz: 3(+) wall time: 5824.6 date: Wed Sep 20 02:06:09 2023 ====================================================== || Some distances are very short. Check coordinates || ====================================================== Fixed ion positions: 2 Total PSPW energy : -0.1129914613E+03 == Timing == cputime in seconds prologue : 0.227400E+02 main loop : 0.360052E+03 epilogue : 0.249150E+01 total : 0.385283E+03 cputime/step: 0.141197E+01 ( 255 evalulations, 111 linesearches) >>> JOB COMPLETED AT Wed Sep 20 02:12:39 2023 <<< atom: 1 xyz: 3(-) wall time: 6214.6 date: Wed Sep 20 02:12:39 2023 ====================================================== || Some distances are very short. Check coordinates || ====================================================== Fixed ion positions: 2 Total PSPW energy : -0.1129911817E+03 == Timing == cputime in seconds prologue : 0.227762E+02 main loop : 0.229472E+03 epilogue : 0.226754E+01 total : 0.254516E+03 cputime/step: 0.140780E+01 ( 163 evalulations, 71 linesearches) >>> JOB COMPLETED AT Wed Sep 20 02:17:00 2023 <<< atom: 2 xyz: 1(+) wall time: 6475.1 date: Wed Sep 20 02:17:00 2023 ====================================================== || Some distances are very short. Check coordinates || ====================================================== Total PSPW energy : -0.1129907981E+03 == Timing == cputime in seconds prologue : 0.227693E+02 main loop : 0.131755E+03 epilogue : 0.219144E+01 total : 0.156716E+03 cputime/step: 0.140165E+01 ( 94 evalulations, 41 linesearches) >>> JOB COMPLETED AT Wed Sep 20 02:19:39 2023 <<< atom: 2 xyz: 1(-) wall time: 6634.2 date: Wed Sep 20 02:19:39 2023 ====================================================== || Some distances are very short. Check coordinates || ====================================================== Total PSPW energy : -0.1129919589E+03 == Timing == cputime in seconds prologue : 0.227704E+02 main loop : 0.906176E+02 epilogue : 0.245793E+01 total : 0.115846E+03 cputime/step: 0.141590E+01 ( 64 evalulations, 28 linesearches) >>> JOB COMPLETED AT Wed Sep 20 02:21:39 2023 <<< atom: 2 xyz: 2(+) wall time: 6754.1 date: Wed Sep 20 02:21:39 2023 ====================================================== || Some distances are very short. Check coordinates || ====================================================== Total PSPW energy : -0.1129914000E+03 == Timing == cputime in seconds prologue : 0.227742E+02 main loop : 0.925213E+02 epilogue : 0.224362E+01 total : 0.117539E+03 cputime/step: 0.142340E+01 ( 65 evalulations, 29 linesearches) >>> JOB COMPLETED AT Wed Sep 20 02:23:40 2023 <<< atom: 2 xyz: 2(-) wall time: 6875.3 date: Wed Sep 20 02:23:40 2023 ====================================================== || Some distances are very short. Check coordinates || ====================================================== Total PSPW energy : -0.1129913945E+03 == Timing == cputime in seconds prologue : 0.227828E+02 main loop : 0.917078E+02 epilogue : 0.221451E+01 total : 0.116705E+03 cputime/step: 0.141089E+01 ( 65 evalulations, 29 linesearches) >>> JOB COMPLETED AT Wed Sep 20 02:25:39 2023 <<< atom: 2 xyz: 3(+) wall time: 6994.3 date: Wed Sep 20 02:25:39 2023 ====================================================== || Some distances are very short. Check coordinates || ====================================================== Total PSPW energy : -0.1129914000E+03 == Timing == cputime in seconds prologue : 0.227773E+02 main loop : 0.918220E+02 epilogue : 0.245197E+01 total : 0.117051E+03 cputime/step: 0.141265E+01 ( 65 evalulations, 29 linesearches) >>> JOB COMPLETED AT Wed Sep 20 02:27:38 2023 <<< atom: 2 xyz: 3(-) wall time: 7113.5 date: Wed Sep 20 02:27:38 2023 ====================================================== || Some distances are very short. Check coordinates || ====================================================== Total PSPW energy : -0.1129913946E+03 == Timing == cputime in seconds prologue : 0.227800E+02 main loop : 0.101708E+03 epilogue : 0.231960E+01 total : 0.126807E+03 cputime/step: 0.141261E+01 ( 72 evalulations, 31 linesearches) >>> JOB COMPLETED AT Wed Sep 20 02:29:47 2023 <<< finite difference hessian delta = 1.00000000000000002E-002 1 2 3 4 5 6 1 2.3082 0.3248 0.3244 -0.3904 0.0032 0.0028 2 0.3248 1.4876 0.2455 0.0135 -0.0336 -0.0075 3 0.3244 0.2455 1.4873 0.0135 -0.0075 -0.0314 4 -0.3904 0.0135 0.0135 0.4093 -0.0053 -0.0052 5 0.0032 -0.0336 -0.0075 -0.0053 0.0298 0.0009 6 0.0028 -0.0075 -0.0314 -0.0052 0.0009 0.0284 finite difference derivative dipole; delta = 1.00000000000000002E-002 X vector of derivative dipole (au) [debye/angstrom] d_dipole_x/ = 1.3819 [ 6.6374] d_dipole_x/ = 0.0370 [ 0.1777] d_dipole_x/ = 0.0377 [ 0.1811] d_dipole_x/ = -1.4304 [ -6.8703] d_dipole_x/ = 0.0089 [ 0.0427] d_dipole_x/ = 0.0090 [ 0.0430] Y vector of derivative dipole (au) [debye/angstrom] d_dipole_y/ = 0.3826 [ 1.8375] d_dipole_y/ = -0.2049 [ -0.9843] d_dipole_y/ = 0.1001 [ 0.4809] d_dipole_y/ = 0.0016 [ 0.0079] d_dipole_y/ = -0.5781 [ -2.7768] d_dipole_y/ = -0.0023 [ -0.0109] Z vector of derivative dipole (au) [debye/angstrom] d_dipole_z/ = 0.3826 [ 1.8378] d_dipole_z/ = 0.1003 [ 0.4817] d_dipole_z/ = -0.2051 [ -0.9854] d_dipole_z/ = 0.0017 [ 0.0081] d_dipole_z/ = -0.0030 [ -0.0145] d_dipole_z/ = -0.5669 [ -2.7229] triangle hessian written to /home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-179372.hess derivative dipole written to /home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-179372.fd_ddipole Deleting state for pspw with suffix hess /home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-179372.movecs Vibrational analysis via the FX method See chapter 2 in "Molecular Vibrations" by Wilson, Decius and Cross Vib: Default input used Nuclear Hessian passed symmetry test ---------------------------- Atom information ---------------------------- atom # X Y Z mass -------------------------------------------------------------------------- Eu 1 -3.1015803D-01 0.0000000D+00 0.0000000D+00 1.5292090D+02 N 2 2.9380322D+00 0.0000000D+00 0.0000000D+00 1.4003070D+01 -------------------------------------------------------------------------- ---------------------------------------------------- MASS-WEIGHTED NUCLEAR HESSIAN (Hartree/Bohr/Bohr/Kamu) ---------------------------------------------------- 1 2 3 4 5 6 ----- ----- ----- ----- ----- 1 1.50938D+01 2 2.12375D+00 9.72767D+00 3 2.12134D+00 1.60509D+00 9.72580D+00 4 -8.43620D+00 2.91758D-01 2.92553D-01 2.92300D+01 5 6.91056D-02 -7.26715D-01 -1.61834D-01 -3.81658D-01 2.12644D+00 6 6.07799D-02 -1.63095D-01 -6.77564D-01 -3.71912D-01 6.11982D-02 2.03019D+00 ------------------------------------------------- NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES ------------------------------------------------- (Frequencies expressed in cm-1) 1 2 3 4 5 6 Frequency 227.01 233.56 464.61 470.41 611.77 936.82 1 -0.00065 -0.00173 0.00093 0.05357 0.04971 -0.03456 2 -0.00227 0.00757 0.05619 -0.04035 0.04105 -0.00234 3 0.00661 0.00296 -0.05771 -0.03836 0.04098 -0.00234 4 0.00126 0.00262 0.00127 0.07581 0.08614 0.24132 5 -0.09385 0.24879 -0.01711 0.01626 -0.01186 -0.00300 6 0.24913 0.09356 0.01590 0.01437 -0.01126 -0.00290 ---------------------------------------------------------------------------- Normal Eigenvalue || Derivative Dipole Moments (debye/angs) Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ] ------ ---------- || ------------------ ------------------ ----------------- 1 227.011 || -0.006 0.262 -0.686 2 233.561 || -0.013 -0.701 -0.261 3 464.612 || -0.003 -0.034 0.043 4 470.408 || -0.178 0.075 0.078 5 611.773 || -0.248 0.104 0.102 6 936.818 || -1.888 -0.052 -0.052 ---------------------------------------------------------------------------- ---------------------------------------------------------------------------- Normal Eigenvalue || Infra Red Intensities Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary] ------ ---------- || -------------- ----------------- ---------- ----------- 1 227.011 || 0.023365 0.539 22.778 6.739 2 233.561 || 0.024259 0.560 23.649 6.997 3 464.612 || 0.000129 0.003 0.126 0.037 4 470.408 || 0.001882 0.043 1.835 0.543 5 611.773 || 0.003595 0.083 3.505 1.037 6 936.818 || 0.154806 3.571 150.913 44.648 ---------------------------------------------------------------------------- Vibrational analysis via the FX method --- with translations and rotations projected out --- --- via the Eckart algorithm --- Dependent rotation vector no. 1 found in ECKART; assuming linear geometry Projected Nuclear Hessian trans-rot subspace norm:1.5252D-31 (should be close to zero!) -------------------------------------------------------- MASS-WEIGHTED PROJECTED HESSIAN (Hartree/Bohr/Bohr/Kamu) -------------------------------------------------------- 1 2 3 4 5 6 ----- ----- ----- ----- ----- 1 5.71903D+00 2 -3.63006D-16 0.00000D+00 3 -1.81503D-16 0.00000D+00 0.00000D+00 4 -1.88992D+01 4.12361D-16 6.37286D-16 6.24549D+01 5 -3.74874D-16 -1.49950D-16 -1.87437D-17 1.20785D-15 0.00000D+00 6 -3.70188D-16 1.87437D-17 -1.49950D-16 1.20785D-15 0.00000D+00 0.00000D+00 center of mass -------------- x = -0.03767090 y = 0.00000000 z = 0.00000000 moments of inertia (a.u.) ------------------ 0.000000000000 0.000000000000 0.000000000000 0.000000000000 135.348766072147 0.000000000000 0.000000000000 0.000000000000 135.348766072147 Rotational Constants -------------------- A= 0.000000 cm-1 ( 0.000000 K) B= 0.444778 cm-1 ( 0.639922 K) C= 0.444778 cm-1 ( 0.639922 K) Temperature = 298.15K frequency scaling parameter = 1.0000 Linear Molecule Zero-Point correction to Energy = 1.918 kcal/mol ( 0.003056 au) Thermal correction to Energy = 3.404 kcal/mol ( 0.005425 au) Thermal correction to Enthalpy = 3.997 kcal/mol ( 0.006369 au) Total Entropy = 55.440 cal/mol-K - Translational = 41.227 cal/mol-K (mol. weight = 166.9240) - Rotational = 14.190 cal/mol-K (symmetry # = 1) - Vibrational = 0.023 cal/mol-K Cv (constant volume heat capacity) = 5.094 cal/mol-K - Translational = 2.979 cal/mol-K - Rotational = 1.986 cal/mol-K - Vibrational = 0.129 cal/mol-K ------------------------------------------------- NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES ------------------------------------------------- (Projected Frequencies expressed in cm-1) 1 2 3 4 5 6 P.Frequency -0.00 0.00 0.00 0.00 0.00 1342.19 1 0.07740 0.00000 0.00000 0.00000 0.00000 -0.02342 2 0.00000 0.08087 0.00000 0.00000 0.00000 0.00000 3 0.00000 0.00000 0.08087 0.00000 0.00000 0.00000 4 0.07740 0.00000 0.00000 0.00000 0.00000 0.25578 5 0.00000 0.00000 0.00000 0.26723 0.00000 0.00000 6 0.00000 0.00000 0.00000 0.00000 0.26723 0.00000 ---------------------------------------------------------------------------- Normal Eigenvalue || Projected Derivative Dipole Moments (debye/angs) Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ] ------ ---------- || ------------------ ------------------ ----------------- 1 -0.000 || -0.018 0.143 0.143 2 0.000 || 0.014 -0.080 0.039 3 0.000 || 0.015 0.039 -0.080 4 0.000 || 0.011 -0.742 -0.004 5 0.000 || 0.011 -0.003 -0.728 6 1342.188 || -1.913 -0.041 -0.041 ---------------------------------------------------------------------------- ---------------------------------------------------------------------------- Normal Eigenvalue || Projected Infra Red Intensities Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary] ------ ---------- || -------------- ----------------- ---------- ----------- 1 -0.000 || 0.001783 0.041 1.738 0.514 2 0.000 || 0.000349 0.008 0.341 0.101 3 0.000 || 0.000350 0.008 0.341 0.101 4 0.000 || 0.023874 0.551 23.274 6.886 5 0.000 || 0.022956 0.530 22.379 6.621 6 1342.188 || 0.158724 3.662 154.732 45.778 ---------------------------------------------------------------------------- vib:animation F Task times cpu: 2511.6s wall: 2589.9s NWChem Input Module ------------------- **************************************************** * * * NWPW PSPW Calculation * * * * [ (Grassmann/Stiefel manifold implementation) ] * * * * [ NorthWest Chemistry implementation ] * * * * version #5.10 06/12/02 * * * * This code was developed by Eric J. Bylaska, * * and was based upon algorithms and code * * developed by the group of Prof. John H. Weare * * * **************************************************** >>> JOB STARTED AT Wed Sep 20 02:29:51 2023 <<< ================ input data ======================== ====================================================== || Some distances are very short. Check coordinates || ====================================================== input psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-179372.movecs number of processors used: 32 processor grid : 32 x 1 parallel mapping :2d-hilbert parallel mapping : balanced number of threads : 1 parallel io : off options: boundary conditions = aperiodic (version4) electron spin = unrestricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Eu valence charge: 17.0000 lmax= 3 comment : Parameterized Eu TM psp (4f5s5p5d6s6p projectors, 4/6/2022 by EJB) pseudpotential type : 0 highest angular component : 3 local potential used : 0 number of non-local projections: 25 aperiodic cutoff radius : 1.000 semicore corrections included : 0.900 (radius) 10.477 (charge) cutoff = 1.618 1.828 3.813 1.403 2: N valence charge: 5.0000 lmax= 2 comment : Hamann pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 aperiodic cutoff radius : 1.000 cutoff = 0.700 0.700 0.700 total charge: 0.000 atomic composition: Eu : 1 N : 1 number of electrons: spin up= 14 ( 14 per task) down= 8 ( 8 per task) (Fourier space) number of orbitals : spin up= 14 ( 14 per task) down= 8 ( 8 per task) (Fourier space) supercell: cell_name: cell_default lattice: a1=< 19.000 19.000 0.000 > a2=< 19.000 0.000 19.000 > a3=< 0.000 19.000 19.000 > reciprocal: b1=< 0.165 0.165 -0.165 > b2=< 0.165 -0.165 0.165 > b3=< -0.165 0.165 0.165 > lattice: a= 26.870 b= 26.870 c= 26.870 alpha= 60.000 beta= 60.000 gamma= 60.000 omega= 13718.0 density cutoff=100.000 fft=100x100x100( 282860 waves 8839 per task) wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 3616 per task) technical parameters: time step= 5.80 fictitious mass= 400000.0 tolerance=0.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) == Energy Calculation == ============ Grassmann lmbfgs iteration ============ >>> ITERATION STARTED AT Wed Sep 20 02:30:14 2023 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.1129913985E+03 -0.72706E-08 0.11103E-10 *** tolerance ok. iteration terminated >>> ITERATION ENDED AT Wed Sep 20 02:30:20 2023 <<< == Summary Of Results == number of electrons: spin up= 14.00000 down= 8.00000 (real space) total energy : -0.1129913985E+03 ( -0.56496E+02/ion) total orbital energy: -0.1407062288E+02 ( -0.63957E+00/electron) hartree energy : 0.1168829102E+03 ( 0.53129E+01/electron) exc-corr energy : -0.2711602225E+02 ( -0.12325E+01/electron) ion-ion energy : 0.2616841842E+02 ( 0.13084E+02/ion) kinetic (planewave) : 0.8224134170E+02 ( 0.37382E+01/electron) V_local (planewave) : -0.2570060342E+03 ( -0.11682E+02/electron) V_nl (planewave) : -0.5416201241E+02 ( -0.24619E+01/electron) V_Coul (planewave) : 0.2337658204E+03 ( 0.10626E+02/electron) V_xc. (planewave) : -0.1890973842E+02 ( -0.85953E+00/electron) Virial Coefficient : -0.1171089413E+01 orbital energies: -0.1881715E+00 ( -5.120eV) -0.1969553E+00 ( -5.359eV) -0.2175130E+00 ( -5.919eV) -0.2178362E+00 ( -5.928eV) -0.2333818E+00 ( -6.351eV) -0.2433283E+00 ( -6.621eV) -0.2813289E+00 ( -7.655eV) -0.2166595E+00 ( -5.896eV) -0.2905601E+00 ( -7.907eV) -0.2366111E+00 ( -6.439eV) -0.3041146E+00 ( -8.275eV) -0.2377836E+00 ( -6.470eV) -0.5502947E+00 ( -14.974eV) -0.5540324E+00 ( -15.076eV) -0.1084712E+01 ( -29.517eV) -0.9983355E+00 ( -27.166eV) -0.1084875E+01 ( -29.521eV) -0.9985260E+00 ( -27.171eV) -0.1118324E+01 ( -30.431eV) -0.1057797E+01 ( -28.784eV) -0.1930516E+01 ( -52.532eV) -0.1828965E+01 ( -49.769eV) == Virtual Orbital Calculation == random planewave guess, initial psi:pspw-pbe-179372.emovecs - spin, nalpha, nbeta: 2 8 8 input epsi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-179372.emovecs orbital 1 current e=-0.172E+00 (error=0.263E-04) iterations 121( 120 preconditioned, Ep,Sp= 20.0 200.0) orbital 1 current e=-0.173E+00 (error=0.120E-06) iterations 121( 4 preconditioned, Ep,Sp= 20.0 200.0) orbital 1 current e=-0.172E+00 (error=0.219E-05) iterations 121( 105 preconditioned, Ep,Sp= 20.0 200.0) orbital 1 current e=-0.172E+00 (error=0.770E-07) iterations 5( 1 preconditioned, Ep,Sp= 20.0 200.0) orbital 2 current e=-0.167E+00 (error=0.472E-03) iterations 121( 120 preconditioned, Ep,Sp= 20.0 200.0) orbital 2 current e=-0.173E+00 (error=0.927E-07) iterations 68( 26 preconditioned, Ep,Sp= 20.0 200.0) orbital 3 current e=-0.126E+00 (error=0.199E-04) iterations 121( 120 preconditioned, Ep,Sp= 20.0 200.0) orbital 3 current e=-0.132E+00 (error=0.106E-04) iterations 121( 57 preconditioned, Ep,Sp= 20.0 200.0) orbital 3 current e=-0.132E+00 (error=0.564E-05) iterations 121( 112 preconditioned, Ep,Sp= 20.0 200.0) orbital 3 current e=-0.132E+00 (error=0.943E-07) iterations 10( 2 preconditioned, Ep,Sp= 20.0 200.0) orbital 4 current e=-0.120E+00 (error=0.271E-03) iterations 121( 107 preconditioned, Ep,Sp= 20.0 200.0) orbital 4 current e=-0.127E+00 (error=0.966E-07) iterations 77( 19 preconditioned, Ep,Sp= 20.0 200.0) orbital 5 current e=-0.993E-01 (error=0.699E-04) iterations 121( 120 preconditioned, Ep,Sp= 20.0 200.0) orbital 5 current e=-0.101E+00 (error=0.465E-05) iterations 121( 29 preconditioned, Ep,Sp= 20.0 200.0) orbital 5 current e=-0.900E-01 (error=0.412E-03) iterations 121( 120 preconditioned, Ep,Sp= 20.0 200.0) orbital 5 current e=-0.998E-01 (error=0.969E-07) iterations 61( 25 preconditioned, Ep,Sp= 20.0 200.0) orbital 6 current e=-0.101E+00 (error=0.658E-06) iterations 121( 94 preconditioned, Ep,Sp= 20.0 200.0) orbital 6 current e=-0.101E+00 (error=0.965E-07) iterations 19( 1 preconditioned, Ep,Sp= 20.0 200.0) orbital 7 current e=-0.599E-01 (error=0.254E-06) iterations 121( 84 preconditioned, Ep,Sp= 20.0 200.0) orbital 7 current e=-0.599E-01 (error=0.723E-07) iterations 2( 1 preconditioned, Ep,Sp= 20.0 200.0) orbital 8 current e=-0.187E-01 (error=0.148E-03) iterations 121( 120 preconditioned, Ep,Sp= 20.0 200.0) orbital 8 current e=-0.206E-01 (error=0.873E-07) iterations 78( 24 preconditioned, Ep,Sp= 20.0 200.0) orbital 9 current e=-0.118E+00 (error=0.273E-06) iterations 121( 78 preconditioned, Ep,Sp= 20.0 200.0) orbital 9 current e=-0.118E+00 (error=0.704E-07) iterations 2( 1 preconditioned, Ep,Sp= 20.0 200.0) orbital 10 current e=-0.874E-01 (error=0.357E-03) iterations 121( 120 preconditioned, Ep,Sp= 20.0 200.0) orbital 10 current e=-0.972E-01 (error=0.330E-06) iterations 121( 81 preconditioned, Ep,Sp= 20.0 200.0) orbital 10 current e=-0.818E-01 (error=0.300E-03) iterations 121( 120 preconditioned, Ep,Sp= 20.0 200.0) orbital 10 current e=-0.968E-01 (error=0.256E-04) iterations 121( 103 preconditioned, Ep,Sp= 20.0 200.0) orbital 10 current e=-0.972E-01 (error=0.988E-07) iterations 60( 7 preconditioned, Ep,Sp= 20.0 200.0) orbital 11 current e=-0.808E-01 (error=0.246E-03) iterations 121( 120 preconditioned, Ep,Sp= 20.0 200.0) orbital 11 current e=-0.864E-01 (error=0.974E-07) iterations 93( 51 preconditioned, Ep,Sp= 20.0 200.0) orbital 12 current e=-0.684E-01 (error=0.168E-04) iterations 121( 118 preconditioned, Ep,Sp= 20.0 200.0) orbital 12 current e=-0.704E-01 (error=0.127E-05) iterations 121( 35 preconditioned, Ep,Sp= 20.0 200.0) orbital 12 current e=-0.696E-01 (error=0.249E-04) iterations 121( 120 preconditioned, Ep,Sp= 20.0 200.0) orbital 12 current e=-0.713E-01 (error=0.914E-07) iterations 117( 9 preconditioned, Ep,Sp= 20.0 200.0) orbital 13 current e=-0.690E-01 (error=0.206E-04) iterations 121( 120 preconditioned, Ep,Sp= 20.0 200.0) orbital 13 current e=-0.702E-01 (error=0.789E-07) iterations 117( 15 preconditioned, Ep,Sp= 20.0 200.0) orbital 14 current e=-0.490E-01 (error=0.378E-03) iterations 121( 120 preconditioned, Ep,Sp= 20.0 200.0) orbital 14 current e=-0.659E-01 (error=0.424E-04) iterations 121( 96 preconditioned, Ep,Sp= 20.0 200.0) orbital 14 current e=-0.647E-01 (error=0.715E-04) iterations 121( 120 preconditioned, Ep,Sp= 20.0 200.0) orbital 14 current e=-0.667E-01 (error=0.955E-07) iterations 72( 18 preconditioned, Ep,Sp= 20.0 200.0) orbital 15 current e=-0.544E-01 (error=0.180E-03) iterations 121( 120 preconditioned, Ep,Sp= 20.0 200.0) orbital 15 current e=-0.568E-01 (error=0.160E-05) iterations 121( 29 preconditioned, Ep,Sp= 20.0 200.0) orbital 15 current e=-0.541E-01 (error=0.234E-03) iterations 121( 120 preconditioned, Ep,Sp= 20.0 200.0) orbital 15 current e=-0.568E-01 (error=0.952E-07) iterations 42( 3 preconditioned, Ep,Sp= 20.0 200.0) orbital 16 current e=-0.319E-01 (error=0.308E-03) iterations 121( 120 preconditioned, Ep,Sp= 20.0 200.0) orbital 16 current e=-0.551E-01 (error=0.152E-05) iterations 121( 85 preconditioned, Ep,Sp= 20.0 200.0) orbital 16 current e=-0.166E-01 (error=0.296E-03) iterations 121( 118 preconditioned, Ep,Sp= 20.0 200.0) orbital 16 current e=-0.550E-01 (error=0.277E-05) iterations 121( 94 preconditioned, Ep,Sp= 20.0 200.0) orbital 16 current e=-0.551E-01 (error=0.939E-07) iterations 45( 1 preconditioned, Ep,Sp= 20.0 200.0) virtual orbital energies: -0.2060949E-01 ( -0.561eV) -0.5506463E-01 ( -1.498eV) -0.5988940E-01 ( -1.630eV) -0.5681949E-01 ( -1.546eV) -0.9980685E-01 ( -2.716eV) -0.6670539E-01 ( -1.815eV) -0.1011530E+00 ( -2.753eV) -0.7020358E-01 ( -1.910eV) -0.1265823E+00 ( -3.445eV) -0.7134195E-01 ( -1.941eV) -0.1317563E+00 ( -3.585eV) -0.8642835E-01 ( -2.352eV) -0.1716914E+00 ( -4.672eV) -0.9716275E-01 ( -2.644eV) -0.1725707E+00 ( -4.696eV) -0.1181876E+00 ( -3.216eV) output epsi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-179372.emovecs Total PSPW energy : -0.1129913985E+03 === Spin Contamination === = 12.000000000000000 = 12.136678136765285 == Center of Charge == spin up ( 0.2228, -0.0021, -0.0021 ) spin down ( 0.9729, -0.0022, -0.0022 ) total ( 0.4956, -0.0021, -0.0021 ) ionic ( 0.4281, 0.0000, 0.0000 ) == Molecular Dipole wrt Center of Mass == mu = ( -1.4852, 0.0466, 0.0466 ) au |mu| = 1.4867 au, 3.7785 Debye output psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-179372.movecs == Timing == cputime in seconds prologue : 0.227204E+02 main loop : 0.433338E+03 epilogue : 0.240025E+01 total : 0.458458E+03 cputime/step: 0.866675E+02 ( 5 evalulations, 1 linesearches) Time spent doing total step percent total time : 0.458492E+03 0.916985E+02 100.0 % i/o time : 0.555256E+01 0.111051E+01 1.2 % FFTs : 0.112902E+03 0.225804E+02 24.6 % dot products : 0.436873E+02 0.873747E+01 9.5 % geodesic : 0.210919E+00 0.421837E-01 0.0 % ffm_dgemm : 0.269611E-01 0.539222E-02 0.0 % fmf_dgemm : 0.223524E+00 0.447048E-01 0.0 % mmm_dgemm : 0.252247E-03 0.504494E-04 0.0 % m_diagonalize : 0.745773E-03 0.149155E-03 0.0 % exchange correlation : 0.148434E+01 0.296867E+00 0.3 % local pseudopotentials : 0.654006E-02 0.130801E-02 0.0 % non-local pseudopotentials : 0.241333E+03 0.482666E+02 52.6 % structure factors : 0.102834E+02 0.205669E+01 2.2 % phase factors : 0.391006E-04 0.782013E-05 0.0 % masking and packing : 0.172435E+02 0.344870E+01 3.8 % queue fft : 0.251565E+01 0.503130E+00 0.5 % queue fft (serial) : 0.514548E+00 0.102910E+00 0.1 % queue fft (message passing): 0.192790E+01 0.385579E+00 0.4 % non-local psp FFM : 0.115515E+03 0.231030E+02 25.2 % non-local psp FMF : 0.179072E+02 0.358144E+01 3.9 % non-local psp FFM A : 0.864261E+02 0.172852E+02 18.9 % non-local psp FFM B : 0.160891E+02 0.321781E+01 3.5 % >>> JOB COMPLETED AT Wed Sep 20 02:37:29 2023 <<< Task times cpu: 451.9s wall: 458.6s NWChem Input Module ------------------- >>>> PSPW Parallel Module - pspw_dplot <<<< **************************************************** * * * pspw DPLOT * * * * [ Generates density and orbital grids ] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.00 08/22/01 * * * **************************************************** >>> JOB STARTED AT Wed Sep 20 02:37:29 2023 <<< ============ PSPW DPLOT input data ================= ====================================================== || Some distances are very short. Check coordinates || ====================================================== input psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-179372.movecs number of processors used: 32 parallel mapping :2d hilbert parallel mapping : balanced options: boundary conditions = aperiodic (version4) number of electrons: spin up= 14 spin down= 8 ( Fourier space) ncell = 0 0 0 position tolerance = 0.100000E-02 origin=< 0.000 0.000 0.000 > supercell: lattice: a1=< 19.000 19.000 0.000 > a2=< 19.000 0.000 19.000 > a3=< 0.000 19.000 19.000 > b1=< 0.165 0.165 -0.165 > b2=< 0.165 -0.165 0.165 > b3=< -0.165 0.165 0.165 > volume : 13718.0 density cutoff=100.000 fft=100x100x100( 282860 waves 8839 per task) wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 3616 per task) writing orbital 1 to filename: homo-alpha.cube writing orbital 15 to filename: homo-beta.cube writing total density to filename: density.cube ----------------- cputime in seconds total : 33.452891111373901 >>> JOB COMPLETED AT Wed Sep 20 02:38:03 2023 <<< Task times cpu: 33.0s wall: 33.5s NWChem Input Module ------------------- >>>> PSPW Parallel Module - pspw_dplot <<<< **************************************************** * * * pspw DPLOT * * * * [ Generates density and orbital grids ] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.00 08/22/01 * * * **************************************************** >>> JOB STARTED AT Wed Sep 20 02:38:03 2023 <<< ============ PSPW DPLOT input data ================= ====================================================== || Some distances are very short. Check coordinates || ====================================================== input psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-179372.emovecs number of processors used: 32 parallel mapping :2d hilbert parallel mapping : balanced options: boundary conditions = aperiodic (version4) number of electrons: spin up= 8 spin down= 8 ( Fourier space) ncell = 0 0 0 position tolerance = 0.100000E-02 origin=< 0.000 0.000 0.000 > supercell: lattice: a1=< 19.000 19.000 0.000 > a2=< 19.000 0.000 19.000 > a3=< 0.000 19.000 19.000 > b1=< 0.165 0.165 -0.165 > b2=< 0.165 -0.165 0.165 > b3=< -0.165 0.165 0.165 > volume : 13718.0 density cutoff=100.000 fft=100x100x100( 282860 waves 8839 per task) wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 3616 per task) writing orbital 1 to filename: lumo-alpha.cube writing orbital 9 to filename: lumo-beta.cube ----------------- cputime in seconds total : 29.467732906341553 >>> JOB COMPLETED AT Wed Sep 20 02:38:32 2023 <<< Task times cpu: 29.2s wall: 29.5s NWChem Input Module ------------------- Summary of allocated global arrays ----------------------------------- No active global arrays MA_summarize_allocated_blocks: starting scan ... MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks MA usage statistics: allocation statistics: heap stack ---- ----- current number of blocks 0 0 maximum number of blocks 307 25 current total bytes 0 0 maximum total bytes 49917352 8878968 maximum total K-bytes 49918 8879 maximum total M-bytes 50 9 CITATION -------- Please cite the following reference when publishing results obtained with NWChem: E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell, V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman, J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski, J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G. N. Chuev, C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis, K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi, J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond, V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen, B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov, S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield, A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo, D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento, J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer, A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack, R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein, D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas, V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis, A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis, D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski, A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao, and R. J. Harrison "NWChem: Past, present, and future J. Chem. Phys. 152, 184102 (2020) doi:10.1063/5.0004997 AUTHORS ------- E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, D. Mejia-Rodriguez, A. Kunitsa, N. P. Bauman, A. Panyala, W. A. de Jong, T. P. Straatsma, H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, A. Woods, K. Bhaskaran-Nair, J. Brabec, K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, E. Hermes, L. Jensen, J. E. Moore, J. C. Becca, V. Konjkov, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang. Total times cpu: 7619.4s wall: 7767.6s # MYMACHINENAME: Eric Bylaska - arrow15.emsl.pnl.gov :MYMACHINENAME