.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_t59/t59.abi - output file -> t59.abo - root for input files -> t59i - root for output files -> t59o DATASET 2 : space group F-4 3 m (#216); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 2. intxc = 1 ionmov = 0 iscf = 7 lmnmax = 3 lnmax = 3 mgfft = 16 mpssoang = 2 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 24 n1xccc = 0 ntypat = 1 occopt = 0 xclevel = 1 - mband = 4 mffmem = 1 mkmem = 2 mpw = 186 nfft = 4096 nkpt = 2 ================================================================================ P This job should need less than 1.763 Mbytes of memory. P Max. in main chain + fourwf.f P 9 blocks of mpw integer numbers, for 0.006 Mbytes. P 35 blocks of mpw real(dp) numbers, for 0.050 Mbytes. P 2 blocks of nfft integer numbers, for 0.031 Mbytes. P 38 blocks of nfft real(dp) numbers, for 1.188 Mbytes. P Additional real(dp) numbers, for 0.250 Mbytes. P With residue estimated to be 0.237 Mbytes. P P Comparison of the memory needs of different chains P Main chain + fourwf.f 1.763 Mbytes. P Main chain + nonlop.f + opernl.f 1.692 Mbytes. P XC chain 1.568 Mbytes. P mkrho chain 1.454 Mbytes. P fourdp chain 1.451 Mbytes. - parallel k-point chain 1.372 Mbytes. P newvtr chain 1.435 Mbytes. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.025 Mbytes ; DEN or POT disk file : 0.033 Mbytes. ================================================================================ DATASET 57 : space group F-4 3 m (#216); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 57. intxc = 1 ionmov = 0 iscf = 7 lmnmax = 3 lnmax = 3 mgfft = 16 mpssoang = 2 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 24 n1xccc = 0 ntypat = 1 occopt = 0 xclevel = 1 - mband = 4 mffmem = 1 mkmem = 2 mpw = 150 nfft = 4096 nkpt = 2 ================================================================================ P This job should need less than 1.752 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.020 Mbytes ; DEN or POT disk file : 0.033 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 -------- acell2 1.0200000000E+01 1.0200000000E+01 1.0200000000E+01 Bohr acell57 1.0250000000E+01 1.0250000000E+01 1.0250000000E+01 Bohr amu 2.80855000E+01 diemac 1.20000000E+01 ecut2 6.00000000E+00 Hartree ecut57 5.00000000E+00 Hartree enunit 2 - fftalg 312 intxc 1 istatr 16 jdtset 2 57 kpt 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 2.00000000E+00 2.00000000E+00 kptnrm 4.00000000E+00 kptopt 0 P mkmem 2 natom 2 nband 4 ndtset 2 ngfft 16 16 16 nkpt 2 nline 3 nstep 10 nsym 24 ntypat 1 occ 2.000000 2.000000 2.000000 2.000000 occopt 0 prtvol2 10 prtvol57 0 rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 spgroup 216 symrel 1 0 0 0 1 0 0 0 1 0 1 -1 1 0 -1 0 0 -1 -1 0 0 -1 0 1 -1 1 0 0 -1 1 0 -1 0 1 -1 0 -1 0 1 -1 0 0 -1 1 0 0 -1 0 0 -1 1 1 -1 0 0 -1 1 1 -1 0 0 -1 0 0 1 -1 0 0 -1 1 0 -1 0 0 -1 1 0 -1 0 1 -1 -1 1 0 -1 0 1 -1 0 0 1 0 -1 0 1 -1 0 0 -1 1 -1 0 0 -1 0 0 -1 1 -1 0 0 -1 1 0 -1 0 1 0 1 0 1 0 0 0 0 1 0 0 1 0 1 0 1 0 0 1 0 0 0 0 1 0 1 0 0 0 1 1 0 0 0 1 0 0 1 0 0 0 1 1 0 0 -1 0 1 -1 1 0 -1 0 0 0 0 -1 0 1 -1 1 0 -1 1 0 -1 0 0 -1 0 1 -1 1 -1 0 0 -1 1 0 -1 0 0 -1 0 1 -1 0 0 -1 1 -1 1 0 -1 0 0 -1 0 1 tnons 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 -0.5000000 -0.5000000 0.0000000 0.0000000 0.0000000 -0.5000000 0.0000000 -0.5000000 0.0000000 0.0000000 0.0000000 -0.5000000 0.0000000 0.0000000 -0.5000000 0.0000000 0.0000000 0.0000000 -0.5000000 0.0000000 0.0000000 -0.5000000 -0.5000000 0.0000000 0.0000000 0.0000000 0.0000000 -0.5000000 0.0000000 -0.5000000 0.0000000 -0.5000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 -0.5000000 0.0000000 0.0000000 0.0000000 0.0000000 -0.5000000 0.0000000 0.0000000 -0.5000000 0.0000000 -0.5000000 0.0000000 0.0000000 -0.5000000 0.0000000 -0.5000000 0.0000000 0.0000000 tolwfr 1.00000000E-16 typat 1 1 wtk 0.25000 0.75000 xangst2 -6.7470094095E-01 -6.7470094095E-01 -6.7470094095E-01 6.7470094095E-01 6.7470094095E-01 6.7470094095E-01 xangst57 -6.7800829851E-01 -6.7800829851E-01 -6.7800829851E-01 6.7800829851E-01 6.7800829851E-01 6.7800829851E-01 xcart2 -1.2750000000E+00 -1.2750000000E+00 -1.2750000000E+00 1.2750000000E+00 1.2750000000E+00 1.2750000000E+00 xcart57 -1.2812500000E+00 -1.2812500000E+00 -1.2812500000E+00 1.2812500000E+00 1.2812500000E+00 1.2812500000E+00 xred -1.2500000000E-01 -1.2500000000E-01 -1.2500000000E-01 1.2500000000E-01 1.2500000000E-01 1.2500000000E-01 znucl 14.00000 ================================================================================ chkinp: Checking input parameters for consistency, jdtset= 2. chkinp: Checking input parameters for consistency, jdtset= 57. ================================================================================ == DATASET 2 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 2, } dimensions: {natom: 2, nkpt: 2, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 186, } cutoff_energies: {ecut: 6.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 0.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, } ... Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.1000000 5.1000000 G(1)= -0.0980392 0.0980392 0.0980392 R(2)= 5.1000000 0.0000000 5.1000000 G(2)= 0.0980392 -0.0980392 0.0980392 R(3)= 5.1000000 5.1000000 0.0000000 G(3)= 0.0980392 0.0980392 -0.0980392 Unit cell volume ucvol= 2.6530200E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16 ecut(hartree)= 6.000 => boxcut(ratio)= 2.01184 --- Pseudopotential description ------------------------------------------------ - pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/Psps_for_tests/PseudosGTH_pwteter/14si.pspgth - pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/Psps_for_tests/PseudosGTH_pwteter/14si.pspgth - Goedecker-Teter-Hutter Fri May 31 17:22:04 EDT 1996 - 14.00000 4.00000 960531 znucl, zion, pspdat 2 1 1 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well rloc= 0.4400000 cc1= -6.9136286; cc2= 0.0000000; cc3= 0.0000000; cc4= 0.0000000 rrs= 0.4243338; h1s= 3.2081318; h2s= 2.5888808 rrp= 0.4853587; h1p= 2.6562230 - Local part computed in reciprocal space. pspatm : COMMENT - the projectors are not normalized, so that the KB energies are not consistent with definition in PRB44, 8503 (1991). However, this does not influence the results obtained hereafter. pspatm : epsatm= -4.40972757 --- l ekb(1:nproj) --> 0 0.868920 0.186986 1 0.169080 pspatm: atomic psp has been read and splines computed -7.05556411E+01 ecore*ucvol(ha*bohr**3) -------------------------------------------------------------------------------- P newkpt: treating 4 bands with npw= 180 for ikpt= 1 by node 0 P newkpt: treating 4 bands with npw= 186 for ikpt= 2 by node 0 _setup2: Arith. and geom. avg. npw (full set) are 184.500 184.482 ================================================================================ --- !BeginCycle iteration_state: {dtset: 2, } solver: {iscf: 7, nstep: 10, nline: 3, wfoptalg: 0, } tolerances: {tolwfr: 1.00E-16, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -7.8780422324929 -7.878E+00 4.904E-03 3.301E+00 prteigrs : about to open file t59o_DS2_EIG Fermi (or HOMO) energy (hartree) = 0.21188 Average Vxc (hartree)= -0.33518 Eigenvalues (hartree) for nkpt= 2 k points: kpt# 1, nband= 4, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -0.16453 0.09941 0.21035 0.21188 kpt# 2, nband= 4, wtk= 0.75000, kpt= 0.2500 0.5000 0.5000 (reduced coord) -0.09491 0.00950 0.11321 0.15858 Fermi (or HOMO) energy (eV) = 5.76558 Average Vxc (eV)= -9.12079 Eigenvalues ( eV ) for nkpt= 2 k points: kpt# 1, nband= 4, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -4.47696 2.70513 5.72395 5.76558 kpt# 2, nband= 4, wtk= 0.75000, kpt= 0.2500 0.5000 0.5000 (reduced coord) -2.58271 0.25855 3.08068 4.31521 ETOT 2 -7.8835844324509 -5.542E-03 1.592E-06 1.070E-01 prteigrs : about to open file t59o_DS2_EIG Fermi (or HOMO) energy (hartree) = 0.23674 Average Vxc (hartree)= -0.33733 Eigenvalues (hartree) for nkpt= 2 k points: kpt# 1, nband= 4, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -0.14299 0.12221 0.23674 0.23674 kpt# 2, nband= 4, wtk= 0.75000, kpt= 0.2500 0.5000 0.5000 (reduced coord) -0.07160 0.03283 0.13322 0.18213 Fermi (or HOMO) energy (eV) = 6.44209 Average Vxc (eV)= -9.17926 Eigenvalues ( eV ) for nkpt= 2 k points: kpt# 1, nband= 4, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -3.89109 3.32554 6.44207 6.44209 kpt# 2, nband= 4, wtk= 0.75000, kpt= 0.2500 0.5000 0.5000 (reduced coord) -1.94837 0.89342 3.62518 4.95588 ETOT 3 -7.8836910051110 -1.066E-04 6.930E-07 1.244E-03 prteigrs : about to open file t59o_DS2_EIG Fermi (or HOMO) energy (hartree) = 0.23727 Average Vxc (hartree)= -0.33773 Eigenvalues (hartree) for nkpt= 2 k points: kpt# 1, nband= 4, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -0.14325 0.12216 0.23727 0.23727 kpt# 2, nband= 4, wtk= 0.75000, kpt= 0.2500 0.5000 0.5000 (reduced coord) -0.07151 0.03287 0.13264 0.18221 Fermi (or HOMO) energy (eV) = 6.45648 Average Vxc (eV)= -9.18999 Eigenvalues ( eV ) for nkpt= 2 k points: kpt# 1, nband= 4, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -3.89813 3.32417 6.45648 6.45648 kpt# 2, nband= 4, wtk= 0.75000, kpt= 0.2500 0.5000 0.5000 (reduced coord) -1.94600 0.89451 3.60938 4.95829 ETOT 4 -7.8836918353924 -8.303E-07 4.509E-09 4.988E-06 prteigrs : about to open file t59o_DS2_EIG Fermi (or HOMO) energy (hartree) = 0.23712 Average Vxc (hartree)= -0.33776 Eigenvalues (hartree) for nkpt= 2 k points: kpt# 1, nband= 4, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -0.14345 0.12197 0.23712 0.23712 kpt# 2, nband= 4, wtk= 0.75000, kpt= 0.2500 0.5000 0.5000 (reduced coord) -0.07168 0.03270 0.13241 0.18205 Fermi (or HOMO) energy (eV) = 6.45232 Average Vxc (eV)= -9.19084 Eigenvalues ( eV ) for nkpt= 2 k points: kpt# 1, nband= 4, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -3.90342 3.31909 6.45232 6.45232 kpt# 2, nband= 4, wtk= 0.75000, kpt= 0.2500 0.5000 0.5000 (reduced coord) -1.95046 0.88977 3.60318 4.95373 ETOT 5 -7.8836918439787 -8.586E-09 1.268E-10 2.491E-07 prteigrs : about to open file t59o_DS2_EIG Fermi (or HOMO) energy (hartree) = 0.23710 Average Vxc (hartree)= -0.33776 Eigenvalues (hartree) for nkpt= 2 k points: kpt# 1, nband= 4, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -0.14347 0.12195 0.23710 0.23710 kpt# 2, nband= 4, wtk= 0.75000, kpt= 0.2500 0.5000 0.5000 (reduced coord) -0.07170 0.03268 0.13239 0.18202 Fermi (or HOMO) energy (eV) = 6.45176 Average Vxc (eV)= -9.19088 Eigenvalues ( eV ) for nkpt= 2 k points: kpt# 1, nband= 4, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -3.90404 3.31848 6.45176 6.45176 kpt# 2, nband= 4, wtk= 0.75000, kpt= 0.2500 0.5000 0.5000 (reduced coord) -1.95105 0.88917 3.60252 4.95314 ETOT 6 -7.8836918445628 -5.841E-10 6.080E-12 1.457E-09 prteigrs : about to open file t59o_DS2_EIG Fermi (or HOMO) energy (hartree) = 0.23710 Average Vxc (hartree)= -0.33776 Eigenvalues (hartree) for nkpt= 2 k points: kpt# 1, nband= 4, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -0.14347 0.12195 0.23710 0.23710 kpt# 2, nband= 4, wtk= 0.75000, kpt= 0.2500 0.5000 0.5000 (reduced coord) -0.07170 0.03267 0.13239 0.18202 Fermi (or HOMO) energy (eV) = 6.45172 Average Vxc (eV)= -9.19088 Eigenvalues ( eV ) for nkpt= 2 k points: kpt# 1, nband= 4, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -3.90408 3.31844 6.45172 6.45172 kpt# 2, nband= 4, wtk= 0.75000, kpt= 0.2500 0.5000 0.5000 (reduced coord) -1.95109 0.88913 3.60248 4.95310 ETOT 7 -7.8836918445650 -2.220E-12 5.509E-14 5.849E-12 prteigrs : about to open file t59o_DS2_EIG Fermi (or HOMO) energy (hartree) = 0.23710 Average Vxc (hartree)= -0.33776 Eigenvalues (hartree) for nkpt= 2 k points: kpt# 1, nband= 4, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -0.14347 0.12195 0.23710 0.23710 kpt# 2, nband= 4, wtk= 0.75000, kpt= 0.2500 0.5000 0.5000 (reduced coord) -0.07170 0.03267 0.13239 0.18202 Fermi (or HOMO) energy (eV) = 6.45171 Average Vxc (eV)= -9.19088 Eigenvalues ( eV ) for nkpt= 2 k points: kpt# 1, nband= 4, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -3.90408 3.31844 6.45171 6.45171 kpt# 2, nband= 4, wtk= 0.75000, kpt= 0.2500 0.5000 0.5000 (reduced coord) -1.95109 0.88912 3.60248 4.95309 ETOT 8 -7.8836918445651 -9.415E-14 4.187E-16 1.489E-13 prteigrs : about to open file t59o_DS2_EIG Fermi (or HOMO) energy (hartree) = 0.23710 Average Vxc (hartree)= -0.33776 Eigenvalues (hartree) for nkpt= 2 k points: kpt# 1, nband= 4, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -0.14347 0.12195 0.23710 0.23710 kpt# 2, nband= 4, wtk= 0.75000, kpt= 0.2500 0.5000 0.5000 (reduced coord) -0.07170 0.03267 0.13239 0.18202 Fermi (or HOMO) energy (eV) = 6.45171 Average Vxc (eV)= -9.19088 Eigenvalues ( eV ) for nkpt= 2 k points: kpt# 1, nband= 4, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -3.90408 3.31844 6.45171 6.45171 kpt# 2, nband= 4, wtk= 0.75000, kpt= 0.2500 0.5000 0.5000 (reduced coord) -1.95109 0.88913 3.60248 4.95309 ETOT 9 -7.8836918445651 1.332E-14 8.732E-17 8.482E-15 prteigrs : about to open file t59o_DS2_EIG Fermi (or HOMO) energy (hartree) = 0.23710 Average Vxc (hartree)= -0.33776 Eigenvalues (hartree) for nkpt= 2 k points: kpt# 1, nband= 4, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -0.14347 0.12195 0.23710 0.23710 kpt# 2, nband= 4, wtk= 0.75000, kpt= 0.2500 0.5000 0.5000 (reduced coord) -0.07170 0.03267 0.13239 0.18202 Fermi (or HOMO) energy (eV) = 6.45171 Average Vxc (eV)= -9.19088 Eigenvalues ( eV ) for nkpt= 2 k points: kpt# 1, nband= 4, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -3.90408 3.31844 6.45171 6.45171 kpt# 2, nband= 4, wtk= 0.75000, kpt= 0.2500 0.5000 0.5000 (reduced coord) -1.95109 0.88913 3.60248 4.95309 At SCF step 9 max residual= 8.73E-17 < tolwfr= 1.00E-16 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.54495786E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.54495786E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 1.54495786E-04 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 2, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.1000000, 5.1000000, ] - [ 5.1000000, 0.0000000, 5.1000000, ] - [ 5.1000000, 5.1000000, 0.0000000, ] lattice_lengths: [ 7.21249, 7.21249, 7.21249, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.6530200E+02 convergence: {deltae: 1.332E-14, res2: 8.482E-15, residm: 8.732E-17, diffor: null, } etotal : -7.88369184E+00 entropy : 0.00000000E+00 fermie : 2.37096141E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ 1.54495786E-04, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, 1.54495786E-04, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, 1.54495786E-04, ] pressure_GPa: -4.5454E+00 xred : - [ -1.2500E-01, -1.2500E-01, -1.2500E-01, Si] - [ 1.2500E-01, 1.2500E-01, 1.2500E-01, Si] cartesian_forces: # hartree/bohr - [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ] - [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ] force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.83496219 2 2.00000 1.83496217 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 44.530E-18; max= 87.323E-18 0.2500 0.2500 0.2500 1 4.31352E-17 kpt; spin; max resid(k); each band: 1.71E-17 3.32E-17 2.91E-17 4.31E-17 0.2500 0.5000 0.5000 1 8.73233E-17 kpt; spin; max resid(k); each band: 2.01E-17 8.73E-17 8.63E-17 4.01E-17 reduced coordinates (array xred) for 2 atoms -0.125000000000 -0.125000000000 -0.125000000000 0.125000000000 0.125000000000 0.125000000000 rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree) 1 0.000000000000 0.000000000000 0.000000000000 2 0.000000000000 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 -0.67470094095225 -0.67470094095225 -0.67470094095225 2 0.67470094095225 0.67470094095225 0.67470094095225 cartesian forces (hartree/bohr) at end: 1 -0.00000000000000 -0.00000000000000 -0.00000000000000 2 -0.00000000000000 -0.00000000000000 -0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 -0.00000000000000 -0.00000000000000 -0.00000000000000 2 -0.00000000000000 -0.00000000000000 -0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 10.200000000000 10.200000000000 10.200000000000 bohr = 5.397607527618 5.397607527618 5.397607527618 angstroms prteigrs : about to open file t59o_DS2_EIG Fermi (or HOMO) energy (hartree) = 0.23710 Average Vxc (hartree)= -0.33776 Eigenvalues (hartree) for nkpt= 2 k points: kpt# 1, nband= 4, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -0.14347 0.12195 0.23710 0.23710 kpt# 2, nband= 4, wtk= 0.75000, kpt= 0.2500 0.5000 0.5000 (reduced coord) -0.07170 0.03267 0.13239 0.18202 Fermi (or HOMO) energy (eV) = 6.45171 Average Vxc (eV)= -9.19088 Eigenvalues ( eV ) for nkpt= 2 k points: kpt# 1, nband= 4, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -3.90408 3.31844 6.45171 6.45171 kpt# 2, nband= 4, wtk= 0.75000, kpt= 0.2500 0.5000 0.5000 (reduced coord) -1.95109 0.88913 3.60248 4.95309 Total charge density [el/Bohr^3] ) Maximum= 8.9221E-02 at reduced coord. 0.0000 0.0000 0.5000 )Next maximum= 8.9221E-02 at reduced coord. 0.0000 0.5000 0.0000 ) Minimum= 3.2855E-03 at reduced coord. 0.3750 0.3750 0.3750 )Next minimum= 3.2855E-03 at reduced coord. 0.6250 0.6250 0.6250 Integrated= 8.0000E+00 --- !EnergyTerms iteration_state : {dtset: 2, } comment : Components of total free energy in Hartree kinetic : 3.07144387327833E+00 hartree : 5.37917296037660E-01 xc : -2.40172957066408E+00 Ewald energy : -8.44987928492837E+00 psp_core : -2.65944625652404E-01 local_psp : -2.21971897172885E+00 non_local_psp : 1.84421943909263E+00 total_energy : -7.88369184456508E+00 total_energy_eV : -2.14526165016412E+02 band_energy : 6.39412462593267E-01 ... ===> extra information on forces <=== ewald contribution to reduced grads 1 -0.000000000000 -0.000000000000 -0.000000000000 2 0.000000000000 0.000000000000 0.000000000000 nonlocal contribution to red. grads 1 0.000000000000 0.000000000000 0.000000000000 2 0.000000000000 0.000000000000 0.000000000000 local psp contribution to red. grads 1 -0.000000000000 -0.000000000000 -0.000000000000 2 0.000000000000 0.000000000000 0.000000000000 residual contribution to red. grads 1 0.000000000000 0.000000000000 0.000000000000 2 -0.000000000000 -0.000000000000 -0.000000000000 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.54495786E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.54495786E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 1.54495786E-04 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -4.5454E+00 GPa] - sigma(1 1)= 4.54542218E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 4.54542218E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 4.54542218E+00 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 57 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 57, } dimensions: {natom: 2, nkpt: 2, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 150, } cutoff_energies: {ecut: 5.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 0.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, } ... Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.1250000 5.1250000 G(1)= -0.0975610 0.0975610 0.0975610 R(2)= 5.1250000 0.0000000 5.1250000 G(2)= 0.0975610 -0.0975610 0.0975610 R(3)= 5.1250000 5.1250000 0.0000000 G(3)= 0.0975610 0.0975610 -0.0975610 Unit cell volume ucvol= 2.6922266E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16 ecut(hartree)= 5.000 => boxcut(ratio)= 2.19311 --- Pseudopotential description ------------------------------------------------ - pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/Psps_for_tests/PseudosGTH_pwteter/14si.pspgth - pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/Psps_for_tests/PseudosGTH_pwteter/14si.pspgth - Goedecker-Teter-Hutter Fri May 31 17:22:04 EDT 1996 - 14.00000 4.00000 960531 znucl, zion, pspdat 2 1 1 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well rloc= 0.4400000 cc1= -6.9136286; cc2= 0.0000000; cc3= 0.0000000; cc4= 0.0000000 rrs= 0.4243338; h1s= 3.2081318; h2s= 2.5888808 rrp= 0.4853587; h1p= 2.6562230 - Local part computed in reciprocal space. pspatm : COMMENT - the projectors are not normalized, so that the KB energies are not consistent with definition in PRB44, 8503 (1991). However, this does not influence the results obtained hereafter. pspatm : epsatm= -4.40972757 --- l ekb(1:nproj) --> 0 0.868920 0.186986 1 0.169080 pspatm: atomic psp has been read and splines computed -------------------------------------------------------------------------------- _setup2: Arith. and geom. avg. npw (full set) are 144.750 144.719 ================================================================================ --- !BeginCycle iteration_state: {dtset: 57, } solver: {iscf: 7, nstep: 10, nline: 3, wfoptalg: 0, } tolerances: {tolwfr: 1.00E-16, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -7.8620254329693 -7.862E+00 2.681E-03 2.901E+00 ETOT 2 -7.8666333276964 -4.608E-03 4.033E-07 9.898E-02 ETOT 3 -7.8667329801857 -9.965E-05 6.108E-07 1.159E-03 ETOT 4 -7.8667337586263 -7.784E-07 4.937E-09 1.721E-05 ETOT 5 -7.8667337946424 -3.602E-08 4.020E-10 1.395E-07 ETOT 6 -7.8667337948805 -2.380E-10 1.938E-12 1.030E-09 ETOT 7 -7.8667337948818 -1.299E-12 1.214E-14 5.049E-12 ETOT 8 -7.8667337948818 1.421E-14 1.265E-16 4.414E-14 ETOT 9 -7.8667337948818 -1.510E-14 8.699E-17 2.113E-15 At SCF step 9 max residual= 8.70E-17 < tolwfr= 1.00E-16 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 2.30617547E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 2.30617547E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 2.30617547E-04 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 57, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.1250000, 5.1250000, ] - [ 5.1250000, 0.0000000, 5.1250000, ] - [ 5.1250000, 5.1250000, 0.0000000, ] lattice_lengths: [ 7.24784, 7.24784, 7.24784, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.6922266E+02 convergence: {deltae: -1.510E-14, res2: 2.113E-15, residm: 8.699E-17, diffor: null, } etotal : -7.86673379E+00 entropy : 0.00000000E+00 fermie : 2.30969084E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ 2.30617547E-04, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, 2.30617547E-04, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, 2.30617547E-04, ] pressure_GPa: -6.7850E+00 xred : - [ -1.2500E-01, -1.2500E-01, -1.2500E-01, Si] - [ 1.2500E-01, 1.2500E-01, 1.2500E-01, Si] cartesian_forces: # hartree/bohr - [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ] - [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ] force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.83075882 2 2.00000 1.83075879 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 34.419E-18; max= 86.994E-18 reduced coordinates (array xred) for 2 atoms -0.125000000000 -0.125000000000 -0.125000000000 0.125000000000 0.125000000000 0.125000000000 rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree) 1 0.000000000000 0.000000000000 0.000000000000 2 0.000000000000 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 -0.67800829850594 -0.67800829850594 -0.67800829850594 2 0.67800829850594 0.67800829850594 0.67800829850594 cartesian forces (hartree/bohr) at end: 1 -0.00000000000000 -0.00000000000000 -0.00000000000000 2 -0.00000000000000 -0.00000000000000 -0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 -0.00000000000000 -0.00000000000000 -0.00000000000000 2 -0.00000000000000 -0.00000000000000 -0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 10.250000000000 10.250000000000 10.250000000000 bohr = 5.424066388047 5.424066388047 5.424066388047 angstroms prteigrs : about to open file t59o_DS57_EIG Fermi (or HOMO) energy (hartree) = 0.23097 Average Vxc (hartree)= -0.33622 Eigenvalues (hartree) for nkpt= 2 k points: kpt# 1, nband= 4, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -0.14354 0.11740 0.23097 0.23097 prteigrs : prtvol=0 or 1, do not print more k-points. Fermi (or HOMO) energy (eV) = 6.28499 Average Vxc (eV)= -9.14906 Eigenvalues ( eV ) for nkpt= 2 k points: kpt# 1, nband= 4, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -3.90603 3.19449 6.28499 6.28499 prteigrs : prtvol=0 or 1, do not print more k-points. --- !EnergyTerms iteration_state : {dtset: 57, } comment : Components of total free energy in Hartree kinetic : 3.01752868363675E+00 hartree : 5.38672735569419E-01 xc : -2.39034625827184E+00 Ewald energy : -8.40866036158725E+00 psp_core : -2.62071706956624E-01 local_psp : -2.30175608591829E+00 non_local_psp : 1.93989919864606E+00 total_energy : -7.86673379488177E+00 total_energy_eV : -2.14064713016962E+02 band_energy : 6.15618821012050E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 2.30617547E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 2.30617547E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 2.30617547E-04 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -6.7850E+00 GPa] - sigma(1 1)= 6.78500134E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 6.78500134E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 6.78500134E+00 sigma(2 1)= 0.00000000E+00 == END DATASET(S) ============================================================== ================================================================================ -outvars: echo values of variables after computation -------- acell2 1.0200000000E+01 1.0200000000E+01 1.0200000000E+01 Bohr acell57 1.0250000000E+01 1.0250000000E+01 1.0250000000E+01 Bohr amu 2.80855000E+01 diemac 1.20000000E+01 ecut2 6.00000000E+00 Hartree ecut57 5.00000000E+00 Hartree enunit 2 etotal2 -7.8836918446E+00 etotal57 -7.8667337949E+00 fcart2 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 fcart57 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 - fftalg 312 intxc 1 istatr 16 jdtset 2 57 kpt 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 2.00000000E+00 2.00000000E+00 kptnrm 4.00000000E+00 kptopt 0 P mkmem 2 natom 2 nband 4 ndtset 2 ngfft 16 16 16 nkpt 2 nline 3 nstep 10 nsym 24 ntypat 1 occ 2.000000 2.000000 2.000000 2.000000 occopt 0 prtvol2 10 prtvol57 0 rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 spgroup 216 strten2 1.5449578570E-04 1.5449578570E-04 1.5449578570E-04 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten57 2.3061754691E-04 2.3061754691E-04 2.3061754691E-04 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 symrel 1 0 0 0 1 0 0 0 1 0 1 -1 1 0 -1 0 0 -1 -1 0 0 -1 0 1 -1 1 0 0 -1 1 0 -1 0 1 -1 0 -1 0 1 -1 0 0 -1 1 0 0 -1 0 0 -1 1 1 -1 0 0 -1 1 1 -1 0 0 -1 0 0 1 -1 0 0 -1 1 0 -1 0 0 -1 1 0 -1 0 1 -1 -1 1 0 -1 0 1 -1 0 0 1 0 -1 0 1 -1 0 0 -1 1 -1 0 0 -1 0 0 -1 1 -1 0 0 -1 1 0 -1 0 1 0 1 0 1 0 0 0 0 1 0 0 1 0 1 0 1 0 0 1 0 0 0 0 1 0 1 0 0 0 1 1 0 0 0 1 0 0 1 0 0 0 1 1 0 0 -1 0 1 -1 1 0 -1 0 0 0 0 -1 0 1 -1 1 0 -1 1 0 -1 0 0 -1 0 1 -1 1 -1 0 0 -1 1 0 -1 0 0 -1 0 1 -1 0 0 -1 1 -1 1 0 -1 0 0 -1 0 1 tnons 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 -0.5000000 -0.5000000 0.0000000 0.0000000 0.0000000 -0.5000000 0.0000000 -0.5000000 0.0000000 0.0000000 0.0000000 -0.5000000 0.0000000 0.0000000 -0.5000000 0.0000000 0.0000000 0.0000000 -0.5000000 0.0000000 0.0000000 -0.5000000 -0.5000000 0.0000000 0.0000000 0.0000000 0.0000000 -0.5000000 0.0000000 -0.5000000 0.0000000 -0.5000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 -0.5000000 0.0000000 0.0000000 0.0000000 0.0000000 -0.5000000 0.0000000 0.0000000 -0.5000000 0.0000000 -0.5000000 0.0000000 0.0000000 -0.5000000 0.0000000 -0.5000000 0.0000000 0.0000000 tolwfr 1.00000000E-16 typat 1 1 wtk 0.25000 0.75000 xangst2 -6.7470094095E-01 -6.7470094095E-01 -6.7470094095E-01 6.7470094095E-01 6.7470094095E-01 6.7470094095E-01 xangst57 -6.7800829851E-01 -6.7800829851E-01 -6.7800829851E-01 6.7800829851E-01 6.7800829851E-01 6.7800829851E-01 xcart2 -1.2750000000E+00 -1.2750000000E+00 -1.2750000000E+00 1.2750000000E+00 1.2750000000E+00 1.2750000000E+00 xcart57 -1.2812500000E+00 -1.2812500000E+00 -1.2812500000E+00 1.2812500000E+00 1.2812500000E+00 1.2812500000E+00 xred -1.2500000000E-01 -1.2500000000E-01 -1.2500000000E-01 1.2500000000E-01 1.2500000000E-01 1.2500000000E-01 znucl 14.00000 ================================================================================ The spacegroup number, the magnetic point group, and/or the number of symmetries have changed between the initial recognition based on the input file and a postprocessing based on the final acell, rprim, and xred. More details in the log file. - 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] 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 - - [2] 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 - - [3] 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: - - [4] 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= 0.6 wall= 0.6 ================================================================================ Calculation completed. .Delivered 18 WARNINGs and 5 COMMENTs to log file. +Overall time at end (sec) : cpu= 0.6 wall= 0.6