.Version 9.11.2 of ABINIT .(MPI version, prepared for a x86_64_linux_gnu9.3 computer) .Copyright (C) 1998-2024 ABINIT group . ABINIT comes with ABSOLUTELY NO WARRANTY. It is free software, and you are welcome to redistribute it under certain conditions (GNU General Public License, see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt). ABINIT is a project of the Universite Catholique de Louvain, Corning Inc. and other collaborators, see ~abinit/doc/developers/contributors.txt . Please read https://docs.abinit.org/theory/acknowledgments for suggested acknowledgments of the ABINIT effort. For more information, see https://www.abinit.org . .Starting date : Sat 15 Jul 2023. - ( at 11h58 ) - input file -> /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/TestBot_MPI1/v1_t55-t56/t55.abi - output file -> t55.abo - root for input files -> t55i - root for output files -> t55o Symmetries : space group P4 m m (# 99); Bravais tP (primitive tetrag.) ================================================================================ Values of the parameters that define the memory need of the present run intxc = 1 ionmov = 0 iscf = 2 lmnmax = 2 lnmax = 2 mgfft = 45 mpssoang = 3 mqgrid = 3001 natom = 5 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 8 n1xccc = 2501 ntypat = 1 occopt = 4 xclevel = 0 - mband = 20 mffmem = 1 mkmem = 1 mpw = 276 nfft = 6480 nkpt = 1 For the susceptibility and dielectric matrices, or tddft : mgfft = 30 nbnd_in_blk= 6 nfft = 1920 npw = 157 ================================================================================ P This job should need less than 3.616 Mbytes of memory. P Max. in main chain + fourwf.f P 6 blocks of mpw integer numbers, for 0.006 Mbytes. P 63 blocks of mpw real(dp) numbers, for 0.133 Mbytes. P 2 blocks of nfft integer numbers, for 0.049 Mbytes. P 26 blocks of nfft real(dp) numbers, for 1.285 Mbytes. P Additional integer numbers, for 0.017 Mbytes. P Additional real(dp) numbers, for 1.152 Mbytes. P With residue estimated to be 0.973 Mbytes. P P Comparison of the memory needs of different chains P Main chain + fourwf.f 3.616 Mbytes. P Main chain + nonlop.f + opernl.f 3.465 Mbytes. P XC chain 2.919 Mbytes. P mkrho chain 3.164 Mbytes. P fourdp chain 3.102 Mbytes. - parallel k-point chain 2.969 Mbytes. P newvtr chain 3.067 Mbytes. P suscep chain 3.398 Mbytes. P dielmt chain 3.445 Mbytes. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.086 Mbytes ; DEN or POT disk file : 0.051 Mbytes. ================================================================================ -------------------------------------------------------------------------------- ------------- Echo of variables that govern the present computation ------------ -------------------------------------------------------------------------------- - - outvars: echo of selected default values - iomode0 = 0 , fftalg0 =312 , wfoptalg0 = 0 - - outvars: echo of global parameters not present in the input file - max_nthreads = 0 - -outvars: echo values of preprocessed input variables -------- acell 6.0400000000E+00 6.0400000000E+00 2.4160000000E+01 Bohr amu 9.59400000E+01 diecut 2.50000000E+00 Hartree dielam 1.00000000E+00 diemix 5.00000000E-01 ecut 3.50000000E+00 Hartree enunit 2 - fftalg 312 intxc 1 iprcel 28 iscf 2 ixc 0 kpt 1.00000000E+00 1.00000000E+00 1.00000000E+00 kptnrm 4.00000000E+00 kptopt 0 P mkmem 1 natom 5 nband 20 ngfft 12 12 45 nkpt 1 nstep 25 nsym 8 ntypat 1 occ 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 0.000000 0.000000 0.000000 occopt 4 prtvol 10 spgroup 99 symrel 1 0 0 0 1 0 0 0 1 0 1 0 1 0 0 0 0 1 1 0 0 0 -1 0 0 0 1 0 1 0 -1 0 0 0 0 1 -1 0 0 0 1 0 0 0 1 0 -1 0 1 0 0 0 0 1 -1 0 0 0 -1 0 0 0 1 0 -1 0 -1 0 0 0 0 1 tolvrs 1.00000000E-10 tsmear 4.00000000E-02 Hartree typat 1 1 1 1 1 xangst 0.0000000000E+00 0.0000000000E+00 1.2784921360E-02 1.5981151699E+00 1.5981151699E+00 1.5981151699E+00 0.0000000000E+00 0.0000000000E+00 3.1962303399E+00 1.5981151699E+00 1.5981151699E+00 -1.5981151699E+00 0.0000000000E+00 0.0000000000E+00 -3.1962303399E+00 xcart 0.0000000000E+00 0.0000000000E+00 2.4160000000E-02 3.0200000000E+00 3.0200000000E+00 3.0200000000E+00 0.0000000000E+00 0.0000000000E+00 6.0400000000E+00 3.0200000000E+00 3.0200000000E+00 -3.0200000000E+00 0.0000000000E+00 0.0000000000E+00 -6.0400000000E+00 xred 0.0000000000E+00 0.0000000000E+00 1.0000000000E-03 5.0000000000E-01 5.0000000000E-01 1.2500000000E-01 0.0000000000E+00 0.0000000000E+00 2.5000000000E-01 5.0000000000E-01 5.0000000000E-01 -1.2500000000E-01 0.0000000000E+00 0.0000000000E+00 -2.5000000000E-01 znucl 42.00000 ================================================================================ chkinp: Checking input parameters for consistency. ================================================================================ == DATASET 1 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 1, } dimensions: {natom: 5, nkpt: 1, mband: 20, nsppol: 1, nspinor: 1, nspden: 1, mpw: 276, } cutoff_energies: {ecut: 3.5, pawecutdg: -1.0, } electrons: {nelect: 3.00000000E+01, charge: 0.00000000E+00, occopt: 4.00000000E+00, tsmear: 4.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 2, paral_kgb: 0, } ... Exchange-correlation functional for the present dataset will be: No xc applied (usually for testing) - ixc=0 Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 6.0400000 0.0000000 0.0000000 G(1)= 0.1655629 0.0000000 0.0000000 R(2)= 0.0000000 6.0400000 0.0000000 G(2)= 0.0000000 0.1655629 0.0000000 R(3)= 0.0000000 0.0000000 24.1600000 G(3)= 0.0000000 0.0000000 0.0413907 Unit cell volume ucvol= 8.8139546E+02 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 45 ecut(hartree)= 3.500 => boxcut(ratio)= 2.16250 --- Pseudopotential description ------------------------------------------------ - pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/Psps_for_tests/PseudosTM_pwteter/42mo.pspnc - pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/Psps_for_tests/PseudosTM_pwteter/42mo.pspnc - Troullier-Martins psp for element Mo Thu Oct 27 17:40:28 EDT 1994 - 42.00000 6.00000 940714 znucl, zion, pspdat 1 1 2 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well 0 4.276 7.035 0 2.8930462 l,e99.0,e99.9,nproj,rcpsp 0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm 1 1.499 2.758 1 3.1973167 l,e99.0,e99.9,nproj,rcpsp 0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm 2 11.774 15.725 1 2.1974630 l,e99.0,e99.9,nproj,rcpsp 0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm 2.63204696240783 0.28531456933550 4.53995799271176 rchrg,fchrg,qchrg pspatm : epsatm= 89.23647829 --- l ekb(1:nproj) --> 1 0.432305 2 -4.457359 pspatm: atomic psp has been read and splines computed 1.33854717E+04 ecore*ucvol(ha*bohr**3) -------------------------------------------------------------------------------- P newkpt: treating 20 bands with npw= 276 for ikpt= 1 by node 0 _setup2: Arith. and geom. avg. npw (full set) are 276.000 276.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 1, } solver: {iscf: 2, nstep: 25, nline: 4, wfoptalg: 0, } tolerances: {tolvrs: 1.00E-10, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -11.919155124686 -1.192E+01 3.913E-03 2.839E+04 prteigrs : about to open file t55o_EIG Fermi (or HOMO) energy (hartree) = 0.35819 Average Vxc (hartree)= 0.00000 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 20, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -0.00386 0.04020 0.08168 0.12520 0.17978 0.20457 0.20647 0.23618 0.25067 0.28012 0.30316 0.32094 0.32458 0.34620 0.35150 0.36038 0.36823 0.40338 0.40936 0.45160 occupation numbers for kpt# 1 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00040 2.00252 2.04193 2.13194 2.08195 2.03172 1.36375 1.13308 0.75011 0.45919 0.00110 0.00026 0.00206 Fermi (or HOMO) energy (eV) = 9.74692 Average Vxc (eV)= 0.00000 Eigenvalues ( eV ) for nkpt= 1 k points: kpt# 1, nband= 20, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -0.10500 1.09390 2.22253 3.40687 4.89203 5.56658 5.61838 6.42678 6.82114 7.62238 8.24948 8.73323 8.83216 9.42068 9.56472 9.80643 10.02015 10.97655 11.13937 12.28858 ETOT 2 -21.162221942022 -9.243E+00 2.050E-04 2.514E+03 prteigrs : about to open file t55o_EIG Fermi (or HOMO) energy (hartree) = 0.34652 Average Vxc (hartree)= 0.00000 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 20, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -0.05018 0.00827 0.08469 0.15001 0.15705 0.15742 0.18812 0.21687 0.23769 0.23773 0.27616 0.28316 0.30145 0.32034 0.32863 0.36674 0.38289 0.40029 0.43464 0.46215 occupation numbers for kpt# 1 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00013 2.00215 2.00217 2.06949 2.09956 2.13629 1.87119 1.60169 0.19365 0.01949 0.00100 0.00294 0.00025 Fermi (or HOMO) energy (eV) = 9.42936 Average Vxc (eV)= 0.00000 Eigenvalues ( eV ) for nkpt= 1 k points: kpt# 1, nband= 20, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -1.36556 0.22496 2.30460 4.08191 4.27355 4.28360 5.11898 5.90136 6.46788 6.46908 7.51482 7.70527 8.20276 8.71689 8.94238 9.97951 10.41910 10.89241 11.82719 12.57578 ETOT 3 -21.651162410723 -4.889E-01 7.070E-04 1.398E+03 prteigrs : about to open file t55o_EIG Fermi (or HOMO) energy (hartree) = 0.33868 Average Vxc (hartree)= 0.00000 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 20, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -0.05551 0.00044 0.07774 0.14850 0.15083 0.15188 0.17943 0.22552 0.22679 0.22843 0.27243 0.28494 0.29034 0.31161 0.32199 0.36272 0.36971 0.38574 0.43366 0.46996 occupation numbers for kpt# 1 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00127 2.00148 2.00181 2.08688 2.13546 2.14170 1.89455 1.55571 0.12842 0.05058 0.00026 0.00183 0.00003 Fermi (or HOMO) energy (eV) = 9.21602 Average Vxc (eV)= 0.00000 Eigenvalues ( eV ) for nkpt= 1 k points: kpt# 1, nband= 20, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -1.51042 0.01186 2.11543 4.04082 4.10429 4.13275 4.88242 6.13664 6.17120 6.21580 7.41328 7.75367 7.90055 8.47939 8.76179 9.87001 10.06032 10.49655 11.80054 12.78839 ETOT 4 -21.926665606128 -2.755E-01 3.046E-04 6.686E+02 prteigrs : about to open file t55o_EIG Fermi (or HOMO) energy (hartree) = 0.33417 Average Vxc (hartree)= 0.00000 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 20, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -0.06331 -0.00650 0.07179 0.14256 0.14360 0.14588 0.17136 0.21802 0.21851 0.22752 0.26236 0.28108 0.28907 0.30602 0.31720 0.36162 0.36185 0.37703 0.43234 0.47322 occupation numbers for kpt# 1 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00087 2.00092 2.00279 2.06374 2.13701 2.13637 1.92124 1.56649 0.08423 0.08166 0.00326 0.00142 0.00001 Fermi (or HOMO) energy (eV) = 9.09315 Average Vxc (eV)= 0.00000 Eigenvalues ( eV ) for nkpt= 1 k points: kpt# 1, nband= 20, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -1.72283 -0.17682 1.95346 3.87917 3.90754 3.96946 4.66285 5.93275 5.94597 6.19119 7.13930 7.64866 7.86588 8.32736 8.63134 9.84019 9.84656 10.25954 11.76457 12.87684 ETOT 5 -22.056728160405 -1.301E-01 1.192E-04 3.025E+02 prteigrs : about to open file t55o_EIG Fermi (or HOMO) energy (hartree) = 0.33214 Average Vxc (hartree)= 0.00000 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 20, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -0.07013 -0.01173 0.06732 0.13605 0.13641 0.14331 0.16522 0.21110 0.21273 0.22646 0.25418 0.27437 0.29006 0.30381 0.31424 0.35791 0.36130 0.37242 0.43122 0.47649 occupation numbers for kpt# 1 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00045 2.00056 2.00311 2.04228 2.12271 2.12320 1.92577 1.60188 0.10442 0.06671 0.00759 0.00131 0.00000 Fermi (or HOMO) energy (eV) = 9.03798 Average Vxc (eV)= 0.00000 Eigenvalues ( eV ) for nkpt= 1 k points: kpt# 1, nband= 20, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -1.90823 -0.31907 1.83176 3.70199 3.71201 3.89969 4.49597 5.74436 5.78862 6.16219 6.91658 7.46598 7.89289 8.26706 8.55086 9.73919 9.83142 10.13410 11.73414 12.96601 ETOT 6 -22.112394445133 -5.567E-02 3.157E-04 1.393E+02 prteigrs : about to open file t55o_EIG Fermi (or HOMO) energy (hartree) = 0.33129 Average Vxc (hartree)= 0.00000 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 20, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -0.07535 -0.01539 0.06408 0.13092 0.13116 0.14148 0.16090 0.20623 0.20885 0.22529 0.24813 0.26972 0.28966 0.30337 0.31256 0.35594 0.36122 0.37001 0.43054 0.47754 occupation numbers for kpt# 1 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00026 2.00037 2.00300 2.02843 2.10733 2.12041 1.91578 1.63249 0.11950 0.05968 0.01145 0.00129 0.00000 Fermi (or HOMO) energy (eV) = 9.01475 Average Vxc (eV)= 0.00000 Eigenvalues ( eV ) for nkpt= 1 k points: kpt# 1, nband= 20, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -2.05030 -0.41886 1.74371 3.56253 3.56912 3.84998 4.37839 5.61191 5.68312 6.13044 6.75207 7.33936 7.88216 8.25509 8.50521 9.68554 9.82917 10.06849 11.71569 12.99452 ETOT 7 -22.137577494272 -2.518E-02 1.772E-04 6.477E+01 prteigrs : about to open file t55o_EIG Fermi (or HOMO) energy (hartree) = 0.33080 Average Vxc (hartree)= 0.00000 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 20, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -0.07918 -0.01800 0.06170 0.12690 0.12765 0.14010 0.15784 0.20284 0.20618 0.22426 0.24382 0.26648 0.28895 0.30336 0.31149 0.35478 0.36113 0.36858 0.43003 0.47690 occupation numbers for kpt# 1 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00017 2.00027 2.00282 2.02063 2.09533 2.12180 1.90401 1.65377 0.12930 0.05626 0.01434 0.00130 0.00000 Fermi (or HOMO) energy (eV) = 9.00154 Average Vxc (eV)= 0.00000 Eigenvalues ( eV ) for nkpt= 1 k points: kpt# 1, nband= 20, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -2.15449 -0.48991 1.67884 3.45313 3.47345 3.81240 4.29515 5.51947 5.61045 6.10231 6.63474 7.25120 7.86285 8.25478 8.47606 9.65392 9.82680 10.02955 11.70180 12.97718 ETOT 8 -22.148846931018 -1.127E-02 1.092E-04 3.063E+01 prteigrs : about to open file t55o_EIG Fermi (or HOMO) energy (hartree) = 0.33053 Average Vxc (hartree)= 0.00000 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 20, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -0.08196 -0.01987 0.05997 0.12398 0.12514 0.13910 0.15567 0.20047 0.20432 0.22347 0.24076 0.26422 0.28832 0.30344 0.31082 0.35414 0.36107 0.36777 0.42974 0.47625 occupation numbers for kpt# 1 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00012 2.00022 2.00265 2.01609 2.08659 2.12393 1.89517 1.66825 0.13491 0.05454 0.01621 0.00130 0.00000 Fermi (or HOMO) energy (eV) = 8.99424 Average Vxc (eV)= 0.00000 Eigenvalues ( eV ) for nkpt= 1 k points: kpt# 1, nband= 20, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -2.23011 -0.54056 1.63179 3.37380 3.40524 3.78522 4.23599 5.45494 5.55979 6.08093 6.55148 7.18969 7.84572 8.25696 8.45775 9.63651 9.82511 10.00741 11.69375 12.95941 Five largest eigenvalues of the hermitian RPA dielectric matrix: 3.2508E+01 1.2099E+01 6.1237E+00 5.8495E+00 4.0134E+00 ETOT 9 -22.158749389272 -9.902E-03 2.353E-04 7.922E-02 prteigrs : about to open file t55o_EIG Fermi (or HOMO) energy (hartree) = 0.32920 Average Vxc (hartree)= 0.00000 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 20, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -0.08884 -0.02491 0.05519 0.11684 0.11903 0.13586 0.15005 0.19467 0.19940 0.22080 0.23365 0.25865 0.28581 0.30291 0.30849 0.35227 0.36046 0.36561 0.42887 0.47449 occupation numbers for kpt# 1 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00006 2.00013 2.00227 2.00925 2.06871 2.12998 1.87398 1.70297 0.14325 0.04879 0.01935 0.00125 0.00000 Fermi (or HOMO) energy (eV) = 8.95795 Average Vxc (eV)= 0.00000 Eigenvalues ( eV ) for nkpt= 1 k points: kpt# 1, nband= 20, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -2.41736 -0.67795 1.50175 3.17925 3.23895 3.69705 4.08320 5.29719 5.42586 6.00817 6.35787 7.03819 7.77723 8.24265 8.39442 9.58569 9.80856 9.94864 11.67025 12.91144 ETOT 10 -22.158797500116 -4.811E-05 8.318E-06 2.095E-03 prteigrs : about to open file t55o_EIG Fermi (or HOMO) energy (hartree) = 0.32925 Average Vxc (hartree)= 0.00000 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 20, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -0.08912 -0.02504 0.05505 0.11653 0.11875 0.13582 0.14987 0.19442 0.19928 0.22074 0.23328 0.25843 0.28585 0.30304 0.30855 0.35216 0.36046 0.36549 0.42877 0.47413 occupation numbers for kpt# 1 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00006 2.00013 2.00224 2.00887 2.06762 2.13002 1.87209 1.70258 0.14589 0.04920 0.02004 0.00126 0.00000 Fermi (or HOMO) energy (eV) = 8.95939 Average Vxc (eV)= 0.00000 Eigenvalues ( eV ) for nkpt= 1 k points: kpt# 1, nband= 20, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -2.42515 -0.68133 1.49788 3.17081 3.23135 3.69582 4.07817 5.29049 5.42271 6.00658 6.34774 7.03226 7.77847 8.24601 8.39617 9.58265 9.80854 9.94550 11.66730 12.90173 ETOT 11 -22.158800463303 -2.963E-06 4.438E-06 1.766E-04 prteigrs : about to open file t55o_EIG Fermi (or HOMO) energy (hartree) = 0.32935 Average Vxc (hartree)= 0.00000 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 20, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -0.08908 -0.02494 0.05512 0.11657 0.11879 0.13591 0.14995 0.19448 0.19938 0.22081 0.23328 0.25848 0.28595 0.30313 0.30867 0.35223 0.36051 0.36556 0.42880 0.47416 occupation numbers for kpt# 1 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00006 2.00013 2.00223 2.00879 2.06744 2.13001 1.87211 1.70185 0.14636 0.04958 0.02017 0.00127 0.00000 Fermi (or HOMO) energy (eV) = 8.96210 Average Vxc (eV)= 0.00000 Eigenvalues ( eV ) for nkpt= 1 k points: kpt# 1, nband= 20, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -2.42392 -0.67869 1.50001 3.17192 3.23235 3.69835 4.08040 5.29213 5.42529 6.00867 6.34793 7.03373 7.78122 8.24870 8.39946 9.58458 9.80990 9.94734 11.66827 12.90246 ETOT 12 -22.158800767458 -3.042E-07 3.091E-07 2.091E-05 prteigrs : about to open file t55o_EIG Fermi (or HOMO) energy (hartree) = 0.32937 Average Vxc (hartree)= 0.00000 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 20, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -0.08907 -0.02492 0.05514 0.11658 0.11879 0.13593 0.14997 0.19449 0.19940 0.22083 0.23328 0.25849 0.28598 0.30316 0.30870 0.35223 0.36052 0.36556 0.42880 0.47415 occupation numbers for kpt# 1 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00006 2.00013 2.00223 2.00877 2.06740 2.13000 1.87201 1.70164 0.14661 0.04965 0.02024 0.00127 0.00000 Fermi (or HOMO) energy (eV) = 8.96262 Average Vxc (eV)= 0.00000 Eigenvalues ( eV ) for nkpt= 1 k points: kpt# 1, nband= 20, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -2.42358 -0.67802 1.50048 3.17225 3.23252 3.69886 4.08097 5.29247 5.42592 6.00907 6.34786 7.03399 7.78182 8.24932 8.40014 9.58467 9.81019 9.94742 11.66831 12.90229 ETOT 13 -22.158800803637 -3.618E-08 1.710E-07 2.580E-06 prteigrs : about to open file t55o_EIG Fermi (or HOMO) energy (hartree) = 0.32938 Average Vxc (hartree)= 0.00000 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 20, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -0.08906 -0.02491 0.05515 0.11658 0.11879 0.13594 0.14998 0.19450 0.19941 0.22083 0.23328 0.25850 0.28598 0.30316 0.30871 0.35223 0.36052 0.36556 0.42880 0.47415 occupation numbers for kpt# 1 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00006 2.00013 2.00223 2.00876 2.06739 2.12999 1.87197 1.70158 0.14669 0.04966 0.02026 0.00127 0.00000 Fermi (or HOMO) energy (eV) = 8.96276 Average Vxc (eV)= 0.00000 Eigenvalues ( eV ) for nkpt= 1 k points: kpt# 1, nband= 20, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -2.42347 -0.67780 1.50063 3.17237 3.23257 3.69902 4.08118 5.29257 5.42612 6.00918 6.34782 7.03406 7.78199 8.24951 8.40033 9.58468 9.81028 9.94741 11.66831 12.90223 ETOT 14 -22.158800808101 -4.464E-09 1.383E-08 3.214E-07 prteigrs : about to open file t55o_EIG Fermi (or HOMO) energy (hartree) = 0.32938 Average Vxc (hartree)= 0.00000 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 20, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -0.08906 -0.02491 0.05515 0.11658 0.11880 0.13594 0.14998 0.19450 0.19941 0.22083 0.23328 0.25850 0.28598 0.30317 0.30871 0.35223 0.36052 0.36556 0.42880 0.47415 occupation numbers for kpt# 1 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00006 2.00013 2.00223 2.00876 2.06739 2.12999 1.87195 1.70156 0.14672 0.04967 0.02027 0.00127 0.00000 Fermi (or HOMO) energy (eV) = 8.96280 Average Vxc (eV)= 0.00000 Eigenvalues ( eV ) for nkpt= 1 k points: kpt# 1, nband= 20, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -2.42343 -0.67772 1.50068 3.17242 3.23259 3.69907 4.08125 5.29260 5.42619 6.00922 6.34781 7.03408 7.78205 8.24956 8.40039 9.58467 9.81031 9.94740 11.66830 12.90220 ETOT 15 -22.158800808656 -5.547E-10 7.611E-09 3.980E-08 prteigrs : about to open file t55o_EIG Fermi (or HOMO) energy (hartree) = 0.32938 Average Vxc (hartree)= 0.00000 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 20, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -0.08906 -0.02490 0.05515 0.11658 0.11880 0.13594 0.14998 0.19450 0.19941 0.22084 0.23328 0.25850 0.28599 0.30317 0.30871 0.35223 0.36052 0.36556 0.42880 0.47415 occupation numbers for kpt# 1 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00006 2.00013 2.00223 2.00876 2.06738 2.12999 1.87195 1.70155 0.14673 0.04967 0.02027 0.00127 0.00000 Fermi (or HOMO) energy (eV) = 8.96282 Average Vxc (eV)= 0.00000 Eigenvalues ( eV ) for nkpt= 1 k points: kpt# 1, nband= 20, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -2.42341 -0.67769 1.50069 3.17243 3.23259 3.69908 4.08128 5.29261 5.42622 6.00923 6.34780 7.03408 7.78206 8.24958 8.40041 9.58467 9.81032 9.94740 11.66830 12.90219 ETOT 16 -22.158800808724 -6.872E-11 6.532E-10 4.933E-09 prteigrs : about to open file t55o_EIG Fermi (or HOMO) energy (hartree) = 0.32938 Average Vxc (hartree)= 0.00000 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 20, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -0.08906 -0.02490 0.05515 0.11659 0.11880 0.13594 0.14998 0.19450 0.19941 0.22084 0.23328 0.25850 0.28599 0.30317 0.30871 0.35223 0.36052 0.36556 0.42880 0.47415 occupation numbers for kpt# 1 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00006 2.00013 2.00223 2.00876 2.06738 2.12999 1.87195 1.70155 0.14673 0.04967 0.02027 0.00127 0.00000 Fermi (or HOMO) energy (eV) = 8.96282 Average Vxc (eV)= 0.00000 Eigenvalues ( eV ) for nkpt= 1 k points: kpt# 1, nband= 20, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -2.42341 -0.67768 1.50070 3.17244 3.23260 3.69909 4.08129 5.29262 5.42623 6.00923 6.34780 7.03408 7.78207 8.24959 8.40042 9.58467 9.81032 9.94739 11.66830 12.90219 ETOT 17 -22.158800808734 -9.180E-12 3.625E-10 6.124E-10 prteigrs : about to open file t55o_EIG Fermi (or HOMO) energy (hartree) = 0.32938 Average Vxc (hartree)= 0.00000 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 20, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -0.08906 -0.02490 0.05515 0.11659 0.11880 0.13594 0.14998 0.19450 0.19941 0.22084 0.23328 0.25850 0.28599 0.30317 0.30871 0.35223 0.36052 0.36556 0.42880 0.47415 occupation numbers for kpt# 1 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00006 2.00013 2.00223 2.00876 2.06738 2.12999 1.87195 1.70155 0.14674 0.04967 0.02027 0.00127 0.00000 Fermi (or HOMO) energy (eV) = 8.96282 Average Vxc (eV)= 0.00000 Eigenvalues ( eV ) for nkpt= 1 k points: kpt# 1, nband= 20, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -2.42341 -0.67767 1.50070 3.17244 3.23260 3.69909 4.08129 5.29262 5.42623 6.00923 6.34780 7.03408 7.78207 8.24959 8.40042 9.58467 9.81032 9.94739 11.66830 12.90219 ETOT 18 -22.158800808734 -3.837E-13 3.195E-11 7.630E-11 prteigrs : about to open file t55o_EIG Fermi (or HOMO) energy (hartree) = 0.32938 Average Vxc (hartree)= 0.00000 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 20, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -0.08906 -0.02490 0.05515 0.11659 0.11880 0.13594 0.14998 0.19450 0.19941 0.22084 0.23328 0.25850 0.28599 0.30317 0.30871 0.35223 0.36052 0.36556 0.42880 0.47415 occupation numbers for kpt# 1 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00006 2.00013 2.00223 2.00876 2.06738 2.12999 1.87195 1.70155 0.14674 0.04967 0.02027 0.00127 0.00000 Fermi (or HOMO) energy (eV) = 8.96282 Average Vxc (eV)= 0.00000 Eigenvalues ( eV ) for nkpt= 1 k points: kpt# 1, nband= 20, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -2.42340 -0.67767 1.50070 3.17244 3.23260 3.69909 4.08129 5.29262 5.42623 6.00923 6.34780 7.03408 7.78207 8.24959 8.40042 9.58467 9.81032 9.94739 11.66830 12.90219 At SCF step 18 vres2 = 7.63E-11 < tolvrs= 1.00E-10 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -5.19018115E-03 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -5.19018115E-03 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -4.63166495E-03 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 1, } comment : Summary of ground state results lattice_vectors: - [ 6.0400000, 0.0000000, 0.0000000, ] - [ 0.0000000, 6.0400000, 0.0000000, ] - [ 0.0000000, 0.0000000, 24.1600000, ] lattice_lengths: [ 6.04000, 6.04000, 24.16000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 8.8139546E+02 convergence: {deltae: -3.837E-13, res2: 7.630E-11, residm: 3.195E-11, diffor: null, } etotal : -2.21588008E+01 entropy : 0.00000000E+00 fermie : 3.29377748E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -5.19018115E-03, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, -5.19018115E-03, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, -4.63166495E-03, ] pressure_GPa: 1.4722E+02 xred : - [ 0.0000E+00, 0.0000E+00, 1.0000E-03, Mo] - [ 5.0000E-01, 5.0000E-01, 1.2500E-01, Mo] - [ 0.0000E+00, 0.0000E+00, 2.5000E-01, Mo] - [ 5.0000E-01, 5.0000E-01, -1.2500E-01, Mo] - [ 0.0000E+00, 0.0000E+00, -2.5000E-01, Mo] cartesian_forces: # hartree/bohr - [ -0.00000000E+00, -0.00000000E+00, -1.78544609E-02, ] - [ -0.00000000E+00, -0.00000000E+00, 7.42683180E-02, ] - [ -0.00000000E+00, -0.00000000E+00, 4.58638316E-01, ] - [ -0.00000000E+00, -0.00000000E+00, -6.09407096E-02, ] - [ -0.00000000E+00, -0.00000000E+00, -4.54111463E-01, ] force_length_stats: {min: 1.78544609E-02, max: 4.58638316E-01, mean: 2.13162653E-01, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.46092904 2 2.00000 1.30112411 3 2.00000 1.09927659 4 2.00000 1.29461493 5 2.00000 1.09833294 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 15.979E-13; max= 31.946E-12 0.2500 0.2500 0.2500 1 3.19464E-11 kpt; spin; max resid(k); each band: 9.72E-16 6.81E-16 1.19E-15 4.70E-16 1.07E-15 5.73E-16 6.46E-16 4.95E-16 4.78E-16 5.24E-16 1.00E-15 5.85E-16 4.50E-16 5.81E-16 6.57E-16 1.66E-16 3.55E-16 2.36E-16 5.32E-16 3.19E-11 reduced coordinates (array xred) for 5 atoms 0.000000000000 0.000000000000 0.001000000000 0.500000000000 0.500000000000 0.125000000000 0.000000000000 0.000000000000 0.250000000000 0.500000000000 0.500000000000 -0.125000000000 0.000000000000 0.000000000000 -0.250000000000 rms dE/dt= 4.0721E+00; max dE/dt= 1.0971E+01; dE/dt below (all hartree) 1 0.000000000000 0.000000000000 0.431363773593 2 0.000000000000 0.000000000000 -1.794322563256 3 0.000000000000 0.000000000000 -11.080701707556 4 0.000000000000 0.000000000000 1.472327542200 5 0.000000000000 0.000000000000 10.971332952230 cartesian coordinates (angstrom) at end: 1 0.00000000000000 0.00000000000000 0.01278492135953 2 1.59811516994180 1.59811516994180 1.59811516994180 3 0.00000000000000 0.00000000000000 3.19623033988360 4 1.59811516994180 1.59811516994180 -1.59811516994180 5 0.00000000000000 0.00000000000000 -3.19623033988360 cartesian forces (hartree/bohr) at end: 1 -0.00000000000000 -0.00000000000000 -0.01785446085060 2 -0.00000000000000 -0.00000000000000 0.07426831799246 3 -0.00000000000000 -0.00000000000000 0.45863831568700 4 -0.00000000000000 -0.00000000000000 -0.06094070955123 5 -0.00000000000000 -0.00000000000000 -0.45411146327763 frms,max,avg= 1.6854567E-01 4.5863832E-01 0.000E+00 0.000E+00 2.309E-11 h/b cartesian forces (eV/Angstrom) at end: 1 -0.00000000000000 -0.00000000000000 -0.91811321412258 2 -0.00000000000000 -0.00000000000000 3.81903014098860 3 -0.00000000000000 -0.00000000000000 23.58412845163249 4 -0.00000000000000 -0.00000000000000 -3.13369701752241 5 -0.00000000000000 -0.00000000000000 -23.35134836097611 frms,max,avg= 8.6669663E+00 2.3584128E+01 0.000E+00 0.000E+00 1.187E-09 e/A length scales= 6.040000000000 6.040000000000 24.160000000000 bohr = 3.196230339884 3.196230339884 12.784921359534 angstroms prteigrs : about to open file t55o_EIG Fermi (or HOMO) energy (hartree) = 0.32938 Average Vxc (hartree)= 0.00000 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 20, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -0.08906 -0.02490 0.05515 0.11659 0.11880 0.13594 0.14998 0.19450 0.19941 0.22084 0.23328 0.25850 0.28599 0.30317 0.30871 0.35223 0.36052 0.36556 0.42880 0.47415 occupation numbers for kpt# 1 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00006 2.00013 2.00223 2.00876 2.06738 2.12999 1.87195 1.70155 0.14674 0.04967 0.02027 0.00127 0.00000 Fermi (or HOMO) energy (eV) = 8.96282 Average Vxc (eV)= 0.00000 Eigenvalues ( eV ) for nkpt= 1 k points: kpt# 1, nband= 20, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -2.42340 -0.67767 1.50070 3.17244 3.23260 3.69909 4.08129 5.29262 5.42623 6.00923 6.34780 7.03408 7.78207 8.24959 8.40042 9.58467 9.81032 9.94739 11.66830 12.90219 Total charge density [el/Bohr^3] ) Maximum= 7.5186E-02 at reduced coord. 0.7500 0.7500 0.0667 )Next maximum= 7.5186E-02 at reduced coord. 0.2500 0.7500 0.0667 ) Minimum= 1.2957E-03 at reduced coord. 0.5000 0.5000 0.5111 )Next minimum= 1.2976E-03 at reduced coord. 0.5000 0.5000 0.4889 Integrated= 3.0000E+01 --- !EnergyTerms iteration_state : {dtset: 1, } comment : Components of total free energy in Hartree kinetic : 1.53403500586188E+01 hartree : 3.56147935789880E+01 xc : 0.00000000000000E+00 Ewald energy : -6.67573965170043E+00 psp_core : 1.51866811340446E+01 local_psp : -7.63830043330215E+01 non_local_psp : -5.24941998838956E+00 internal : -2.21663392014602E+01 '-kT*entropy' : 7.53839272624931E-03 total_energy : -2.21588008087340E+01 total_energy_eV : -6.02971634683739E+02 band_energy : 4.93751241135173E+00 ... ===> extra information on forces <=== ewald contribution to reduced grads 1 0.000000000000 0.000000000000 0.464252916771 2 -0.000000000000 -0.000000000000 -113.403466965881 3 0.000000000000 0.000000000000 -207.471977344657 4 -0.000000000000 -0.000000000000 113.600869565997 5 0.000000000000 0.000000000000 206.810321827768 nonlocal contribution to red. grads 1 0.000000000000 0.000000000000 -0.033349660498 2 -0.000000000000 -0.000000000000 0.065733240448 3 0.000000000000 0.000000000000 3.039329181378 4 -0.000000000000 -0.000000000000 -0.052278716978 5 0.000000000000 0.000000000000 -3.014617905777 local psp contribution to red. grads 1 -0.000000000000 -0.000000000000 0.000460507610 2 0.000000000000 0.000000000000 111.543408915223 3 -0.000000000000 -0.000000000000 193.351947218322 4 0.000000000000 0.000000000000 -112.076261146542 5 -0.000000000000 -0.000000000000 -192.824371789331 core charge xc contribution to reduced grads 1 -0.000000000000 -0.000000000000 -0.000000000000 2 -0.000000000000 -0.000000000000 -0.000000000000 3 -0.000000000000 -0.000000000000 -0.000000000000 4 -0.000000000000 -0.000000000000 -0.000000000000 5 -0.000000000000 -0.000000000000 -0.000000000000 residual contribution to red. grads 1 -0.000000000000 -0.000000000000 0.000000009709 2 0.000000000000 -0.000000000000 0.000002246954 3 -0.000000000000 -0.000000000000 -0.000000762599 4 -0.000000000000 0.000000000000 -0.000002160278 5 0.000000000000 0.000000000000 0.000000819569 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -5.19018115E-03 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -5.19018115E-03 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -4.63166495E-03 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= 1.4722E+02 GPa] - sigma(1 1)= -1.52700376E+02 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= -1.52700376E+02 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= -1.36268264E+02 sigma(2 1)= 0.00000000E+00 == END DATASET(S) ============================================================== ================================================================================ -outvars: echo values of variables after computation -------- acell 6.0400000000E+00 6.0400000000E+00 2.4160000000E+01 Bohr amu 9.59400000E+01 diecut 2.50000000E+00 Hartree dielam 1.00000000E+00 diemix 5.00000000E-01 ecut 3.50000000E+00 Hartree enunit 2 etotal -2.2158800809E+01 fcart -0.0000000000E+00 -0.0000000000E+00 -1.7854460851E-02 -0.0000000000E+00 -0.0000000000E+00 7.4268317992E-02 -0.0000000000E+00 -0.0000000000E+00 4.5863831569E-01 -0.0000000000E+00 -0.0000000000E+00 -6.0940709551E-02 -0.0000000000E+00 -0.0000000000E+00 -4.5411146328E-01 - fftalg 312 intxc 1 iprcel 28 iscf 2 ixc 0 kpt 1.00000000E+00 1.00000000E+00 1.00000000E+00 kptnrm 4.00000000E+00 kptopt 0 P mkmem 1 natom 5 nband 20 ngfft 12 12 45 nkpt 1 nstep 25 nsym 8 ntypat 1 occ 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000060 2.000126 2.002230 2.008758 2.067384 2.129990 1.871945 1.701549 0.146736 0.049670 0.020273 0.001274 0.000004 occopt 4 prtvol 10 spgroup 99 strten -5.1901811524E-03 -5.1901811524E-03 -4.6316649462E-03 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 symrel 1 0 0 0 1 0 0 0 1 0 1 0 1 0 0 0 0 1 1 0 0 0 -1 0 0 0 1 0 1 0 -1 0 0 0 0 1 -1 0 0 0 1 0 0 0 1 0 -1 0 1 0 0 0 0 1 -1 0 0 0 -1 0 0 0 1 0 -1 0 -1 0 0 0 0 1 tolvrs 1.00000000E-10 tsmear 4.00000000E-02 Hartree typat 1 1 1 1 1 xangst 0.0000000000E+00 0.0000000000E+00 1.2784921360E-02 1.5981151699E+00 1.5981151699E+00 1.5981151699E+00 0.0000000000E+00 0.0000000000E+00 3.1962303399E+00 1.5981151699E+00 1.5981151699E+00 -1.5981151699E+00 0.0000000000E+00 0.0000000000E+00 -3.1962303399E+00 xcart 0.0000000000E+00 0.0000000000E+00 2.4160000000E-02 3.0200000000E+00 3.0200000000E+00 3.0200000000E+00 0.0000000000E+00 0.0000000000E+00 6.0400000000E+00 3.0200000000E+00 3.0200000000E+00 -3.0200000000E+00 0.0000000000E+00 0.0000000000E+00 -6.0400000000E+00 xred 0.0000000000E+00 0.0000000000E+00 1.0000000000E-03 5.0000000000E-01 5.0000000000E-01 1.2500000000E-01 0.0000000000E+00 0.0000000000E+00 2.5000000000E-01 5.0000000000E-01 5.0000000000E-01 -1.2500000000E-01 0.0000000000E+00 0.0000000000E+00 -2.5000000000E-01 znucl 42.00000 ================================================================================ - Timing analysis has been suppressed with timopt=0 ================================================================================ Suggested references for the acknowledgment of ABINIT usage. The users of ABINIT have little formal obligations with respect to the ABINIT group (those specified in the GNU General Public License, http://www.gnu.org/copyleft/gpl.txt). However, it is common practice in the scientific literature, to acknowledge the efforts of people that have made the research possible. In this spirit, please find below suggested citations of work written by ABINIT developers, corresponding to implementations inside of ABINIT that you have used in the present run. Note also that it will be of great value to readers of publications presenting these results, to read papers enabling them to understand the theoretical formalism and details of the ABINIT implementation. For information on why they are suggested, see also https://docs.abinit.org/theory/acknowledgments. - - [1] Preconditioning of self-consistent-field cycles in density functional theory: the extrapolar method - P.-M. Anglade, X. Gonze, Phys. Rev. B 78, 045126 (2008). - Comment: to be cited in case the extrapolar conditioner is used, i.e. non-vanishing iprcel. - DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#anglade2008 - - [2] The Abinit project: Impact, environment and recent developments. - Computer Phys. Comm. 248, 107042 (2020). - X.Gonze, B. Amadon, G. Antonius, F.Arnardi, L.Baguet, J.-M.Beuken, - J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, N.Brouwer, F.Bruneval, - G.Brunin, T.Cavignac, J.-B. Charraud, Wei Chen, M.Cote, S.Cottenier, - J.Denier, G.Geneste, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras, - D.R.Hamann, G.Hautier, Xu He, N.Helbig, N.Holzwarth, Y.Jia, F.Jollet, - W.Lafargue-Dit-Hauret, K.Lejaeghere, M.A.L.Marques, A.Martin, C.Martins, - H.P.C. Miranda, F.Naccarato, K. Persson, G.Petretto, V.Planes, Y.Pouillon, - S.Prokhorenko, F.Ricci, G.-M.Rignanese, A.H.Romero, M.M.Schmitt, M.Torrent, - M.J.van Setten, B.Van Troeye, M.J.Verstraete, G.Zerah and J.W.Zwanzig - Comment: the fifth generic paper describing the ABINIT project. - Note that a version of this paper, that is not formatted for Computer Phys. Comm. - is available at https://www.abinit.org/sites/default/files/ABINIT20.pdf . - The licence allows the authors to put it on the Web. - DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2020 - - [3] ABINIT: Overview, and focus on selected capabilities - J. Chem. Phys. 152, 124102 (2020). - A. Romero, D.C. Allan, B. Amadon, G. Antonius, T. Applencourt, L.Baguet, - J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, F.Bruneval, - G.Brunin, D.Caliste, M.Cote, - J.Denier, C. Dreyer, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras, - D.R.Hamann, G.Hautier, F.Jollet, G. Jomard, - A.Martin, - H.P.C. Miranda, F.Naccarato, G.Petretto, N.A. Pike, V.Planes, - S.Prokhorenko, T. Rangel, F.Ricci, G.-M.Rignanese, M.Royo, M.Stengel, M.Torrent, - M.J.van Setten, B.Van Troeye, M.J.Verstraete, J.Wiktor, J.W.Zwanziger, and X.Gonze. - Comment: a global overview of ABINIT, with focus on selected capabilities . - Note that a version of this paper, that is not formatted for J. Chem. Phys - is available at https://www.abinit.org/sites/default/files/ABINIT20_JPC.pdf . - The licence allows the authors to put it on the Web. - DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#romero2020 - - [4] Recent developments in the ABINIT software package. - Computer Phys. Comm. 205, 106 (2016). - X.Gonze, F.Jollet, F.Abreu Araujo, D.Adams, B.Amadon, T.Applencourt, - C.Audouze, J.-M.Beuken, J.Bieder, A.Bokhanchuk, E.Bousquet, F.Bruneval - D.Caliste, M.Cote, F.Dahm, F.Da Pieve, M.Delaveau, M.Di Gennaro, - B.Dorado, C.Espejo, G.Geneste, L.Genovese, A.Gerossier, M.Giantomassi, - Y.Gillet, D.R.Hamann, L.He, G.Jomard, J.Laflamme Janssen, S.Le Roux, - A.Levitt, A.Lherbier, F.Liu, I.Lukacevic, A.Martin, C.Martins, - M.J.T.Oliveira, S.Ponce, Y.Pouillon, T.Rangel, G.-M.Rignanese, - A.H.Romero, B.Rousseau, O.Rubel, A.A.Shukri, M.Stankovski, M.Torrent, - M.J.Van Setten, B.Van Troeye, M.J.Verstraete, D.Waroquier, J.Wiktor, - B.Xu, A.Zhou, J.W.Zwanziger. - Comment: the fourth generic paper describing the ABINIT project. - Note that a version of this paper, that is not formatted for Computer Phys. Comm. - is available at https://www.abinit.org/sites/default/files/ABINIT16.pdf . - The licence allows the authors to put it on the Web. - DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016 - - And optionally: - - [5] ABINIT: First-principles approach of materials and nanosystem properties. - Computer Phys. Comm. 180, 2582-2615 (2009). - X. Gonze, B. Amadon, P.-M. Anglade, J.-M. Beuken, F. Bottin, P. Boulanger, F. Bruneval, - D. Caliste, R. Caracas, M. Cote, T. Deutsch, L. Genovese, Ph. Ghosez, M. Giantomassi - S. Goedecker, D.R. Hamann, P. Hermet, F. Jollet, G. Jomard, S. Leroux, M. Mancini, S. Mazevet, - M.J.T. Oliveira, G. Onida, Y. Pouillon, T. Rangel, G.-M. Rignanese, D. Sangalli, R. Shaltaf, - M. Torrent, M.J. Verstraete, G. Zerah, J.W. Zwanziger - Comment: the third generic paper describing the ABINIT project. - Note that a version of this paper, that is not formatted for Computer Phys. Comm. - is available at https://www.abinit.org/sites/default/files/ABINIT_CPC_v10.pdf . - The licence allows the authors to put it on the Web. - DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2009 - - Proc. 0 individual time (sec): cpu= 2.0 wall= 2.1 ================================================================================ Calculation completed. .Delivered 20 WARNINGs and 2 COMMENTs to log file. +Overall time at end (sec) : cpu= 2.0 wall= 2.1