.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_t54/t54.abi - output file -> t54.abo - root for input files -> t54i - root for output files -> t54o Symmetries : space group P1 (# 1); Bravais aP (primitive triclinic) ================================================================================ Values of the parameters that define the memory need of the present run intxc = 1 ionmov = 0 iscf = 2 lmnmax = 2 lnmax = 2 mgfft = 30 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 2 nspinor = 1 nsppol = 2 nsym = 1 n1xccc = 2501 ntypat = 1 occopt = 2 xclevel = 1 - mband = 8 mffmem = 1 mkmem = 1 mpw = 338 nfft = 12000 nkpt = 1 For the susceptibility and dielectric matrices, or tddft : mgfft = 18 nbnd_in_blk= 4 nfft = 2592 npw = 59 ================================================================================ P This job should need less than 3.975 Mbytes of memory. P Max. in main chain + fourwf.f P 6 blocks of mpw integer numbers, for 0.008 Mbytes. P 49 blocks of mpw real(dp) numbers, for 0.126 Mbytes. P 31 blocks of nfft real(dp) numbers, for 2.838 Mbytes. P Additional real(dp) numbers, for 0.764 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 3.975 Mbytes. P Main chain + nonlop.f + opernl.f 3.655 Mbytes. P XC chain 3.815 Mbytes. P mkrho chain 3.012 Mbytes. P fourdp chain 2.808 Mbytes. - parallel k-point chain 2.976 Mbytes. P newvtr chain 3.525 Mbytes. P suscep chain 3.068 Mbytes. P dielmt chain 2.693 Mbytes. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.085 Mbytes ; DEN or POT disk file : 0.185 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 1.2000000000E+01 8.0000000000E+00 8.0000000000E+00 Bohr amu 2.80855000E+01 diecut 1.50000000E+00 Hartree dielam 1.00000000E+00 diemac 1.00000000E+00 diemix 3.33333333E-01 ecut 7.00000000E+00 Hartree enunit 2 - fftalg 312 intxc 1 iprcel 28 iscf 2 istwfk 2 kptopt 0 P mkmem 1 natom 2 nband 8 8 ngfft 30 20 20 nkpt 1 nline 3 nspden 2 nsppol 2 nstep 17 nsym 1 ntime 3 ntypat 1 occ 1.000000 1.000000 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 occopt 2 prtvol 10 spgroup 1 toldfe 1.00000000E-14 Hartree typat 1 1 xangst -1.1229140366E+00 0.0000000000E+00 0.0000000000E+00 1.1229140366E+00 0.0000000000E+00 0.0000000000E+00 xcart -2.1220000000E+00 0.0000000000E+00 0.0000000000E+00 2.1220000000E+00 0.0000000000E+00 0.0000000000E+00 xred -1.7683333333E-01 0.0000000000E+00 0.0000000000E+00 1.7683333333E-01 0.0000000000E+00 0.0000000000E+00 znucl 14.00000 ================================================================================ 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: 2, nkpt: 1, mband: 8, nsppol: 2, nspinor: 1, nspden: 2, mpw: 338, } cutoff_energies: {ecut: 7.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 2.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 2, 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)= 12.0000000 0.0000000 0.0000000 G(1)= 0.0833333 0.0000000 0.0000000 R(2)= 0.0000000 8.0000000 0.0000000 G(2)= 0.0000000 0.1250000 0.0000000 R(3)= 0.0000000 0.0000000 8.0000000 G(3)= 0.0000000 0.0000000 0.1250000 Unit cell volume ucvol= 7.6800000E+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= 30 20 20 ecut(hartree)= 7.000 => boxcut(ratio)= 2.09906 --- 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/14si.pspnc - pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/Psps_for_tests/PseudosTM_pwteter/14si.pspnc - Troullier-Martins psp for element Si Thu Oct 27 17:31:21 EDT 1994 - 14.00000 4.00000 940714 znucl, zion, pspdat 1 1 2 2 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well 0 5.907 14.692 1 2.0872718 l,e99.0,e99.9,nproj,rcpsp 0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm 1 2.617 4.181 1 2.0872718 l,e99.0,e99.9,nproj,rcpsp 0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm 2 0.000 0.000 0 2.0872718 l,e99.0,e99.9,nproj,rcpsp 0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm 1.80626423934776 0.22824404341771 1.17378968127746 rchrg,fchrg,qchrg pspatm : epsatm= 1.43386982 --- l ekb(1:nproj) --> 0 3.287949 1 1.849886 pspatm: atomic psp has been read and splines computed 2.29419171E+01 ecore*ucvol(ha*bohr**3) -------------------------------------------------------------------------------- P newkpt: treating 8 bands with npw= 338 for ikpt= 1 by node 0 P newkpt: treating 8 bands with npw= 338 for ikpt= 1 by node 0 _setup2: Arith. and geom. avg. npw (full set) are 675.000 675.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 1, } solver: {iscf: 2, nstep: 17, nline: 3, wfoptalg: 0, } tolerances: {toldfe: 1.00E-14, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -8.6573182384232 -8.657E+00 8.245E-03 1.825E+01 prteigrs : about to open file t54o_EIG Fermi (or HOMO) energy (hartree) = -0.03957 Average Vxc (hartree)= -0.22037 Eigenvalues (hartree) for nkpt= 1 k points, SPIN UP: kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.38127 -0.21284 -0.11346 -0.03995 -0.03957 0.07780 0.08105 0.11042 Eigenvalues (hartree) for nkpt= 1 k points, SPIN DOWN: kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.38127 -0.21284 -0.11346 -0.03995 -0.03957 0.07780 0.08105 0.11042 Fermi (or HOMO) energy (eV) = -1.07668 Average Vxc (eV)= -5.99664 Eigenvalues ( eV ) for nkpt= 1 k points, SPIN UP: kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -10.37501 -5.79176 -3.08750 -1.08713 -1.07668 2.11713 2.20547 3.00469 Eigenvalues ( eV ) for nkpt= 1 k points, SPIN DOWN: kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -10.37501 -5.79176 -3.08750 -1.08713 -1.07668 2.11713 2.20547 3.00469 ETOT 2 -8.6692997492497 -1.198E-02 9.837E-06 5.280E+00 prteigrs : about to open file t54o_EIG Fermi (or HOMO) energy (hartree) = -0.04013 Average Vxc (hartree)= -0.22159 Eigenvalues (hartree) for nkpt= 1 k points, SPIN UP: kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.37198 -0.21578 -0.10822 -0.04037 -0.04013 0.07185 0.07203 0.10719 Eigenvalues (hartree) for nkpt= 1 k points, SPIN DOWN: kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.34798 -0.19481 -0.09085 -0.01498 -0.01485 0.09472 0.09487 0.12450 Fermi (or HOMO) energy (eV) = -1.09206 Average Vxc (eV)= -6.02988 Eigenvalues ( eV ) for nkpt= 1 k points, SPIN UP: kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -10.12206 -5.87169 -2.94491 -1.09862 -1.09206 1.95512 1.96011 2.91681 Eigenvalues ( eV ) for nkpt= 1 k points, SPIN DOWN: kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -9.46893 -5.30101 -2.47207 -0.40772 -0.40399 2.57744 2.58148 3.38775 ETOT 3 -8.6708415429244 -1.542E-03 2.921E-05 1.963E+00 prteigrs : about to open file t54o_EIG Fermi (or HOMO) energy (hartree) = -0.04216 Average Vxc (hartree)= -0.22228 Eigenvalues (hartree) for nkpt= 1 k points, SPIN UP: kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.36994 -0.21652 -0.10344 -0.04231 -0.04216 0.06965 0.06976 0.10567 Eigenvalues (hartree) for nkpt= 1 k points, SPIN DOWN: kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.34177 -0.19315 -0.08628 -0.01176 -0.01169 0.09622 0.09631 0.12269 Fermi (or HOMO) energy (eV) = -1.14720 Average Vxc (eV)= -6.04857 Eigenvalues ( eV ) for nkpt= 1 k points, SPIN UP: kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -10.06659 -5.89181 -2.81487 -1.15119 -1.14720 1.89514 1.89813 2.87553 Eigenvalues ( eV ) for nkpt= 1 k points, SPIN DOWN: kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -9.30002 -5.25575 -2.34769 -0.31999 -0.31800 2.61837 2.62068 3.33868 ETOT 4 -8.6713448428578 -5.033E-04 7.479E-06 7.683E-01 prteigrs : about to open file t54o_EIG Fermi (or HOMO) energy (hartree) = -0.04386 Average Vxc (hartree)= -0.22260 Eigenvalues (hartree) for nkpt= 1 k points, SPIN UP: kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.36955 -0.21725 -0.10077 -0.04395 -0.04386 0.06805 0.06812 0.10467 Eigenvalues (hartree) for nkpt= 1 k points, SPIN DOWN: kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.33865 -0.19229 -0.08390 -0.00997 -0.00993 0.09712 0.09717 0.12138 Fermi (or HOMO) energy (eV) = -1.19357 Average Vxc (eV)= -6.05720 Eigenvalues ( eV ) for nkpt= 1 k points, SPIN UP: kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -10.05609 -5.91156 -2.74208 -1.19597 -1.19357 1.85186 1.85360 2.84814 Eigenvalues ( eV ) for nkpt= 1 k points, SPIN DOWN: kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -9.21502 -5.23254 -2.28314 -0.27117 -0.27017 2.64278 2.64403 3.30294 ETOT 5 -8.6715193045290 -1.745E-04 2.158E-06 3.160E-01 prteigrs : about to open file t54o_EIG Fermi (or HOMO) energy (hartree) = -0.04501 Average Vxc (hartree)= -0.22276 Eigenvalues (hartree) for nkpt= 1 k points, SPIN UP: kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.36957 -0.21775 -0.09918 -0.04507 -0.04501 0.06704 0.06708 0.10412 Eigenvalues (hartree) for nkpt= 1 k points, SPIN DOWN: kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.33678 -0.19170 -0.08257 -0.00871 -0.00869 0.09784 0.09786 0.12062 Fermi (or HOMO) energy (eV) = -1.22490 Average Vxc (eV)= -6.06148 Eigenvalues ( eV ) for nkpt= 1 k points, SPIN UP: kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -10.05646 -5.92527 -2.69894 -1.22636 -1.22490 1.82423 1.82525 2.83322 Eigenvalues ( eV ) for nkpt= 1 k points, SPIN DOWN: kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -9.16413 -5.21646 -2.24684 -0.23688 -0.23639 2.66232 2.66298 3.28222 ETOT 6 -8.6715851081413 -6.580E-05 7.118E-07 1.361E-01 prteigrs : about to open file t54o_EIG Fermi (or HOMO) energy (hartree) = -0.04577 Average Vxc (hartree)= -0.22284 Eigenvalues (hartree) for nkpt= 1 k points, SPIN UP: kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.36968 -0.21810 -0.09824 -0.04581 -0.04577 0.06638 0.06641 0.10382 Eigenvalues (hartree) for nkpt= 1 k points, SPIN DOWN: kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.33558 -0.19129 -0.08182 -0.00779 -0.00778 0.09840 0.09841 0.12018 Fermi (or HOMO) energy (eV) = -1.24559 Average Vxc (eV)= -6.06368 Eigenvalues ( eV ) for nkpt= 1 k points, SPIN UP: kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -10.05958 -5.93477 -2.67328 -1.24648 -1.24559 1.80639 1.80698 2.82505 Eigenvalues ( eV ) for nkpt= 1 k points, SPIN DOWN: kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -9.13161 -5.20520 -2.22651 -0.21201 -0.21178 2.67749 2.67784 3.27022 ETOT 7 -8.6716114635335 -2.636E-05 2.615E-07 6.081E-02 prteigrs : about to open file t54o_EIG Fermi (or HOMO) energy (hartree) = -0.04627 Average Vxc (hartree)= -0.22288 Eigenvalues (hartree) for nkpt= 1 k points, SPIN UP: kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.36980 -0.21833 -0.09767 -0.04629 -0.04627 0.06596 0.06597 0.10366 Eigenvalues (hartree) for nkpt= 1 k points, SPIN DOWN: kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.33479 -0.19099 -0.08140 -0.00712 -0.00712 0.09882 0.09883 0.11992 Fermi (or HOMO) energy (eV) = -1.25910 Average Vxc (eV)= -6.06488 Eigenvalues ( eV ) for nkpt= 1 k points, SPIN UP: kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -10.06282 -5.94118 -2.65776 -1.25965 -1.25910 1.79489 1.79524 2.82064 Eigenvalues ( eV ) for nkpt= 1 k points, SPIN DOWN: kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -9.11004 -5.19718 -2.21511 -0.19386 -0.19373 2.68908 2.68925 3.26324 ETOT 8 -8.6716225579870 -1.109E-05 1.046E-07 2.796E-02 prteigrs : about to open file t54o_EIG Fermi (or HOMO) energy (hartree) = -0.04660 Average Vxc (hartree)= -0.22290 Eigenvalues (hartree) for nkpt= 1 k points, SPIN UP: kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.36990 -0.21849 -0.09732 -0.04661 -0.04660 0.06569 0.06569 0.10357 Eigenvalues (hartree) for nkpt= 1 k points, SPIN DOWN: kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.33425 -0.19078 -0.08117 -0.00664 -0.00664 0.09914 0.09914 0.11977 Fermi (or HOMO) energy (eV) = -1.26796 Average Vxc (eV)= -6.06555 Eigenvalues ( eV ) for nkpt= 1 k points, SPIN UP: kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -10.06556 -5.94544 -2.64824 -1.26830 -1.26796 1.78744 1.78765 2.81824 Eigenvalues ( eV ) for nkpt= 1 k points, SPIN DOWN: kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -9.09548 -5.19143 -2.20874 -0.18068 -0.18059 2.69776 2.69784 3.25914 Five largest eigenvalues of the hermitian RPA dielectric matrix: 5.2178E+00 2.9358E+00 2.7767E+00 2.7767E+00 2.3971E+00 ETOT 9 -8.6716311432422 -8.585E-06 2.398E-07 1.245E-03 prteigrs : about to open file t54o_EIG Fermi (or HOMO) energy (hartree) = -0.04725 Average Vxc (hartree)= -0.22294 Eigenvalues (hartree) for nkpt= 1 k points, SPIN UP: kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.37024 -0.21872 -0.09676 -0.04725 -0.04725 0.06523 0.06523 0.10348 Eigenvalues (hartree) for nkpt= 1 k points, SPIN DOWN: kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.33320 -0.19019 -0.08083 -0.00554 -0.00554 0.09998 0.09998 0.11961 Fermi (or HOMO) energy (eV) = -1.28566 Average Vxc (eV)= -6.06662 Eigenvalues ( eV ) for nkpt= 1 k points, SPIN UP: kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -10.07474 -5.95173 -2.63305 -1.28569 -1.28566 1.77500 1.77503 2.81580 Eigenvalues ( eV ) for nkpt= 1 k points, SPIN DOWN: kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -9.06681 -5.17539 -2.19951 -0.15074 -0.15068 2.72063 2.72065 3.25484 ETOT 10 -8.6716315553800 -4.121E-07 1.805E-08 9.664E-05 prteigrs : about to open file t54o_EIG Fermi (or HOMO) energy (hartree) = -0.04726 Average Vxc (hartree)= -0.22295 Eigenvalues (hartree) for nkpt= 1 k points, SPIN UP: kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.37022 -0.21876 -0.09672 -0.04726 -0.04726 0.06519 0.06519 0.10346 Eigenvalues (hartree) for nkpt= 1 k points, SPIN DOWN: kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.33310 -0.19023 -0.08090 -0.00544 -0.00544 0.10000 0.10000 0.11954 Fermi (or HOMO) energy (eV) = -1.28604 Average Vxc (eV)= -6.06666 Eigenvalues ( eV ) for nkpt= 1 k points, SPIN UP: kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -10.07433 -5.95286 -2.63177 -1.28605 -1.28604 1.77379 1.77380 2.81539 Eigenvalues ( eV ) for nkpt= 1 k points, SPIN DOWN: kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -9.06413 -5.17639 -2.20130 -0.14814 -0.14813 2.72116 2.72116 3.25298 ETOT 11 -8.6716316050539 -4.967E-08 1.583E-09 9.107E-06 prteigrs : about to open file t54o_EIG Fermi (or HOMO) energy (hartree) = -0.04726 Average Vxc (hartree)= -0.22295 Eigenvalues (hartree) for nkpt= 1 k points, SPIN UP: kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.37021 -0.21878 -0.09670 -0.04726 -0.04726 0.06517 0.06517 0.10347 Eigenvalues (hartree) for nkpt= 1 k points, SPIN DOWN: kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.33307 -0.19024 -0.08089 -0.00543 -0.00543 0.10000 0.10000 0.11954 Fermi (or HOMO) energy (eV) = -1.28591 Average Vxc (eV)= -6.06666 Eigenvalues ( eV ) for nkpt= 1 k points, SPIN UP: kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -10.07380 -5.95329 -2.63131 -1.28592 -1.28591 1.77333 1.77333 2.81545 Eigenvalues ( eV ) for nkpt= 1 k points, SPIN DOWN: kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -9.06336 -5.17675 -2.20123 -0.14771 -0.14770 2.72103 2.72103 3.25291 ETOT 12 -8.6716316113636 -6.310E-09 1.174E-10 1.069E-06 prteigrs : about to open file t54o_EIG Fermi (or HOMO) energy (hartree) = -0.04726 Average Vxc (hartree)= -0.22294 Eigenvalues (hartree) for nkpt= 1 k points, SPIN UP: kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.37020 -0.21879 -0.09670 -0.04726 -0.04726 0.06516 0.06516 0.10346 Eigenvalues (hartree) for nkpt= 1 k points, SPIN DOWN: kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.33307 -0.19025 -0.08089 -0.00543 -0.00543 0.09999 0.09999 0.11954 Fermi (or HOMO) energy (eV) = -1.28592 Average Vxc (eV)= -6.06664 Eigenvalues ( eV ) for nkpt= 1 k points, SPIN UP: kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -10.07368 -5.95353 -2.63126 -1.28592 -1.28592 1.77310 1.77310 2.81542 Eigenvalues ( eV ) for nkpt= 1 k points, SPIN DOWN: kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -9.06325 -5.17695 -2.20122 -0.14770 -0.14770 2.72089 2.72089 3.25286 ETOT 13 -8.6716316121271 -7.635E-10 1.438E-11 1.365E-07 prteigrs : about to open file t54o_EIG Fermi (or HOMO) energy (hartree) = -0.04726 Average Vxc (hartree)= -0.22294 Eigenvalues (hartree) for nkpt= 1 k points, SPIN UP: kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.37020 -0.21879 -0.09670 -0.04726 -0.04726 0.06516 0.06516 0.10346 Eigenvalues (hartree) for nkpt= 1 k points, SPIN DOWN: kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.33307 -0.19025 -0.08089 -0.00543 -0.00543 0.09999 0.09999 0.11954 Fermi (or HOMO) energy (eV) = -1.28592 Average Vxc (eV)= -6.06663 Eigenvalues ( eV ) for nkpt= 1 k points, SPIN UP: kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -10.07363 -5.95361 -2.63122 -1.28592 -1.28592 1.77302 1.77302 2.81542 Eigenvalues ( eV ) for nkpt= 1 k points, SPIN DOWN: kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -9.06322 -5.17701 -2.20119 -0.14771 -0.14771 2.72083 2.72084 3.25285 ETOT 14 -8.6716316122194 -9.229E-11 1.710E-12 1.763E-08 prteigrs : about to open file t54o_EIG Fermi (or HOMO) energy (hartree) = -0.04726 Average Vxc (hartree)= -0.22294 Eigenvalues (hartree) for nkpt= 1 k points, SPIN UP: kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.37020 -0.21879 -0.09670 -0.04726 -0.04726 0.06516 0.06516 0.10346 Eigenvalues (hartree) for nkpt= 1 k points, SPIN DOWN: kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.33307 -0.19025 -0.08089 -0.00543 -0.00543 0.09999 0.09999 0.11954 Fermi (or HOMO) energy (eV) = -1.28592 Average Vxc (eV)= -6.06662 Eigenvalues ( eV ) for nkpt= 1 k points, SPIN UP: kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -10.07362 -5.95364 -2.63121 -1.28592 -1.28592 1.77299 1.77299 2.81542 Eigenvalues ( eV ) for nkpt= 1 k points, SPIN DOWN: kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -9.06321 -5.17704 -2.20118 -0.14771 -0.14771 2.72081 2.72081 3.25284 ETOT 15 -8.6716316122308 -1.141E-11 2.152E-13 2.250E-09 prteigrs : about to open file t54o_EIG Fermi (or HOMO) energy (hartree) = -0.04726 Average Vxc (hartree)= -0.22294 Eigenvalues (hartree) for nkpt= 1 k points, SPIN UP: kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.37020 -0.21879 -0.09670 -0.04726 -0.04726 0.06516 0.06516 0.10346 Eigenvalues (hartree) for nkpt= 1 k points, SPIN DOWN: kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.33307 -0.19025 -0.08089 -0.00543 -0.00543 0.09999 0.09999 0.11954 Fermi (or HOMO) energy (eV) = -1.28592 Average Vxc (eV)= -6.06662 Eigenvalues ( eV ) for nkpt= 1 k points, SPIN UP: kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -10.07361 -5.95365 -2.63121 -1.28592 -1.28592 1.77298 1.77298 2.81542 Eigenvalues ( eV ) for nkpt= 1 k points, SPIN DOWN: kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -9.06321 -5.17704 -2.20117 -0.14771 -0.14771 2.72081 2.72081 3.25284 ETOT 16 -8.6716316122323 -1.444E-12 2.767E-14 2.850E-10 prteigrs : about to open file t54o_EIG Fermi (or HOMO) energy (hartree) = -0.04726 Average Vxc (hartree)= -0.22294 Eigenvalues (hartree) for nkpt= 1 k points, SPIN UP: kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.37020 -0.21879 -0.09670 -0.04726 -0.04726 0.06516 0.06516 0.10346 Eigenvalues (hartree) for nkpt= 1 k points, SPIN DOWN: kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.33307 -0.19025 -0.08089 -0.00543 -0.00543 0.09999 0.09999 0.11954 Fermi (or HOMO) energy (eV) = -1.28592 Average Vxc (eV)= -6.06662 Eigenvalues ( eV ) for nkpt= 1 k points, SPIN UP: kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -10.07361 -5.95365 -2.63121 -1.28592 -1.28592 1.77298 1.77298 2.81542 Eigenvalues ( eV ) for nkpt= 1 k points, SPIN DOWN: kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -9.06321 -5.17705 -2.20117 -0.14772 -0.14772 2.72081 2.72081 3.25284 ETOT 17 -8.6716316122324 -1.403E-13 3.599E-15 3.608E-11 prteigrs : about to open file t54o_EIG Fermi (or HOMO) energy (hartree) = -0.04726 Average Vxc (hartree)= -0.22294 Eigenvalues (hartree) for nkpt= 1 k points, SPIN UP: kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.37020 -0.21879 -0.09669 -0.04726 -0.04726 0.06516 0.06516 0.10346 Eigenvalues (hartree) for nkpt= 1 k points, SPIN DOWN: kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.33307 -0.19025 -0.08089 -0.00543 -0.00543 0.09999 0.09999 0.11954 Fermi (or HOMO) energy (eV) = -1.28592 Average Vxc (eV)= -6.06662 Eigenvalues ( eV ) for nkpt= 1 k points, SPIN UP: kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -10.07361 -5.95365 -2.63120 -1.28592 -1.28592 1.77298 1.77298 2.81542 Eigenvalues ( eV ) for nkpt= 1 k points, SPIN DOWN: kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -9.06321 -5.17705 -2.20117 -0.14772 -0.14772 2.72080 2.72080 3.25284 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.36716915E-04 sigma(3 2)= 4.30688791E-13 sigma(2 2)= 1.10399003E-04 sigma(3 1)= 6.14143861E-13 sigma(3 3)= 1.10399005E-04 sigma(2 1)= 1.17478238E-12 scprqt: WARNING - nstep= 17 was not enough SCF cycles to converge; maximum energy difference= 1.403E-13 exceeds toldfe= 1.000E-14 --- !ResultsGS iteration_state: {dtset: 1, } comment : Summary of ground state results lattice_vectors: - [ 12.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 8.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 8.0000000, ] lattice_lengths: [ 12.00000, 8.00000, 8.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 7.6800000E+02 convergence: {deltae: -1.403E-13, res2: 3.608E-11, residm: 3.599E-15, diffor: null, } etotal : -8.67163161E+00 entropy : 0.00000000E+00 fermie : -4.72567455E-02 cartesian_stress_tensor: # hartree/bohr^3 - [ 1.36716915E-04, 1.17478238E-12, 6.14143861E-13, ] - [ 1.17478238E-12, 1.10399003E-04, 4.30688791E-13, ] - [ 6.14143861E-13, 4.30688791E-13, 1.10399005E-04, ] pressure_GPa: -3.5062E+00 xred : - [ -1.7683E-01, 0.0000E+00, 0.0000E+00, Si] - [ 1.7683E-01, 0.0000E+00, 0.0000E+00, Si] cartesian_forces: # hartree/bohr - [ -1.77515116E-02, 4.53543121E-12, 2.86258293E-11, ] - [ 1.77515116E-02, -4.53543121E-12, -2.86258293E-11, ] force_length_stats: {min: 1.77515116E-02, max: 1.77515116E-02, mean: 1.77515116E-02, } ... Integrated electronic and magnetization densities in atomic spheres: --------------------------------------------------------------------- Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment. Atom Radius up_density dn_density Total(up+dn) Diff(up-dn) 1 2.00000 0.951584 0.610130 1.561714 0.341454 2 2.00000 0.951584 0.610130 1.561714 0.341454 --------------------------------------------------------------------- Sum: 1.903169 1.220260 3.123429 0.682909 Total magnetization (from the atomic spheres): 0.682909 Total magnetization (exact up - dn): 2.000000 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 90.298E-17; max= 35.993E-16 0.0000 0.0000 0.0000 1 3.59933E-15 kpt; spin; max resid(k); each band: 3.44E-15 1.46E-16 3.60E-15 3.89E-16 3.83E-16 1.07E-16 1.01E-16 1.43E-15 0.0000 0.0000 0.0000 2 1.80021E-15 kpt; spin; max resid(k); each band: 1.58E-15 8.47E-17 1.80E-15 1.63E-16 1.58E-16 4.46E-17 4.15E-17 9.81E-16 reduced coordinates (array xred) for 2 atoms -0.176833333333 0.000000000000 0.000000000000 0.176833333333 0.000000000000 0.000000000000 rms dE/dt= 1.2299E-01; max dE/dt= 2.1302E-01; dE/dt below (all hartree) 1 0.213018137604 -0.000000000287 0.000000000563 2 -0.213018140059 -0.000000000215 0.000000001021 cartesian coordinates (angstrom) at end: 1 -1.12291403662798 0.00000000000000 0.00000000000000 2 1.12291403662798 0.00000000000000 0.00000000000000 cartesian forces (hartree/bohr) at end: 1 -0.01775151156931 0.00000000000454 0.00000000002863 2 0.01775151156931 -0.00000000000454 -0.00000000002863 frms,max,avg= 1.0248840E-02 1.7751512E-02 1.023E-10 3.139E-11 -9.898E-11 h/b cartesian forces (eV/Angstrom) at end: 1 -0.91281934967435 0.00000000023322 0.00000000147200 2 0.91281934967435 -0.00000000023322 -0.00000000147200 frms,max,avg= 5.2701650E-01 9.1281935E-01 5.260E-09 1.614E-09 -5.090E-09 e/A length scales= 12.000000000000 8.000000000000 8.000000000000 bohr = 6.350126503080 4.233417668720 4.233417668720 angstroms prteigrs : about to open file t54o_EIG Fermi (or HOMO) energy (hartree) = -0.04726 Average Vxc (hartree)= -0.22294 Eigenvalues (hartree) for nkpt= 1 k points, SPIN UP: kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.37020 -0.21879 -0.09669 -0.04726 -0.04726 0.06516 0.06516 0.10346 Eigenvalues (hartree) for nkpt= 1 k points, SPIN DOWN: kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.33307 -0.19025 -0.08089 -0.00543 -0.00543 0.09999 0.09999 0.11954 Fermi (or HOMO) energy (eV) = -1.28592 Average Vxc (eV)= -6.06662 Eigenvalues ( eV ) for nkpt= 1 k points, SPIN UP: kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -10.07361 -5.95365 -2.63120 -1.28592 -1.28592 1.77298 1.77298 2.81542 Eigenvalues ( eV ) for nkpt= 1 k points, SPIN DOWN: kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -9.06321 -5.17705 -2.20117 -0.14772 -0.14772 2.72080 2.72080 3.25284 Total charge density [el/Bohr^3] ) Maximum= 9.3190E-02 at reduced coord. 0.0000 0.0000 0.0000 )Next maximum= 9.1241E-02 at reduced coord. 0.9667 0.0000 0.0000 ) Minimum= 1.4416E-04 at reduced coord. 0.0000 0.5000 0.5000 )Next minimum= 1.5479E-04 at reduced coord. 0.0333 0.5000 0.5000 Integrated= 8.0000E+00 Spin up density [el/Bohr^3] ) Maximum= 4.5995E-02 at reduced coord. 0.0000 0.0000 0.0000 )Next maximum= 4.5063E-02 at reduced coord. 0.9667 0.0000 0.0000 ) Minimum= 6.7407E-05 at reduced coord. 0.0000 0.5000 0.5000 )Next minimum= 7.2736E-05 at reduced coord. 0.0333 0.5000 0.5000 Integrated= 5.0000E+00 Spin down density [el/Bohr^3] ) Maximum= 4.7195E-02 at reduced coord. 0.0000 0.0000 0.0000 )Next maximum= 4.6178E-02 at reduced coord. 0.9667 0.0000 0.0000 ) Minimum= 7.6752E-05 at reduced coord. 0.0000 0.5000 0.5000 )Next minimum= 8.2054E-05 at reduced coord. 0.0333 0.5000 0.5000 Integrated= 3.0000E+00 Magnetization (spin up - spin down) [el/Bohr^3] ) Maximum= 1.9541E-02 at reduced coord. 0.1333 0.1000 0.1500 )Next maximum= 1.9541E-02 at reduced coord. 0.1333 0.9000 0.1500 ) Minimum= -1.8816E-03 at reduced coord. 0.3000 0.0000 0.0000 )Next minimum= -1.8816E-03 at reduced coord. 0.7000 0.0000 0.0000 Integrated= 2.0000E+00 Relative magnetization (=zeta, between -1 and 1) ) Maximum= 6.5690E-01 at reduced coord. 0.0000 0.3000 0.3500 )Next maximum= 6.5690E-01 at reduced coord. 0.0000 0.3500 0.3000 ) Minimum= -6.9962E-02 at reduced coord. 0.5000 0.5000 0.5000 )Next minimum= -6.9239E-02 at reduced coord. 0.4667 0.5000 0.5000 --- !EnergyTerms iteration_state : {dtset: 1, } comment : Components of total free energy in Hartree kinetic : 2.58499166895333E+00 hartree : 1.56155666733785E+00 xc : -3.23835942967905E+00 Ewald energy : -5.45969459425895E+00 psp_core : 2.98722879456821E-02 local_psp : -6.11150557998641E+00 non_local_psp : 1.96150736745515E+00 total_energy : -8.67163161223240E+00 total_energy_eV : -2.35967096492967E+02 band_energy : -1.38441077554379E+00 ... ===> extra information on forces <=== ewald contribution to reduced grads 1 8.896545499199 0.000000000000 -0.000000000000 2 -8.896545499199 0.000000000000 0.000000000000 nonlocal contribution to red. grads 1 0.805421309733 0.000000016945 0.000000001794 2 -0.805421317836 0.000000018992 -0.000000014446 local psp contribution to red. grads 1 -9.371318838384 -0.000000023146 0.000000010970 2 9.371318859536 -0.000000029015 0.000000030192 core charge xc contribution to reduced grads 1 -0.117630503782 -0.000000001219 0.000000000062 2 0.117630504523 -0.000000001454 0.000000001182 residual contribution to red. grads 1 0.000000670839 0.000000007133 -0.000000012263 2 -0.000000687083 0.000000011262 -0.000000015908 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.36716915E-04 sigma(3 2)= 4.30688791E-13 sigma(2 2)= 1.10399003E-04 sigma(3 1)= 6.14143861E-13 sigma(3 3)= 1.10399005E-04 sigma(2 1)= 1.17478238E-12 -Cartesian components of stress tensor (GPa) [Pressure= -3.5062E+00 GPa] - sigma(1 1)= 4.02234984E+00 sigma(3 2)= 1.26712996E-08 - sigma(2 2)= 3.24805025E+00 sigma(3 1)= 1.80687332E-08 - sigma(3 3)= 3.24805032E+00 sigma(2 1)= 3.45632850E-08 == END DATASET(S) ============================================================== ================================================================================ -outvars: echo values of variables after computation -------- acell 1.2000000000E+01 8.0000000000E+00 8.0000000000E+00 Bohr amu 2.80855000E+01 diecut 1.50000000E+00 Hartree dielam 1.00000000E+00 diemac 1.00000000E+00 diemix 3.33333333E-01 ecut 7.00000000E+00 Hartree enunit 2 etotal -8.6716316122E+00 fcart -1.7751511569E-02 4.5354312053E-12 2.8625829338E-11 1.7751511569E-02 -4.5354312053E-12 -2.8625829338E-11 - fftalg 312 intxc 1 iprcel 28 iscf 2 istwfk 2 kptopt 0 P mkmem 1 natom 2 nband 8 8 ngfft 30 20 20 nkpt 1 nline 3 nspden 2 nsppol 2 nstep 17 nsym 1 ntime 3 ntypat 1 occ 1.000000 1.000000 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 occopt 2 prtvol 10 spgroup 1 strten 1.3671691513E-04 1.1039900283E-04 1.1039900490E-04 4.3068879134E-13 6.1414386109E-13 1.1747823756E-12 toldfe 1.00000000E-14 Hartree typat 1 1 xangst -1.1229140366E+00 0.0000000000E+00 0.0000000000E+00 1.1229140366E+00 0.0000000000E+00 0.0000000000E+00 xcart -2.1220000000E+00 0.0000000000E+00 0.0000000000E+00 2.1220000000E+00 0.0000000000E+00 0.0000000000E+00 xred -1.7683333333E-01 0.0000000000E+00 0.0000000000E+00 1.7683333333E-01 0.0000000000E+00 0.0000000000E+00 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] 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= 0.9 wall= 0.9 ================================================================================ Calculation completed. .Delivered 1 WARNINGs and 4 COMMENTs to log file. +Overall time at end (sec) : cpu= 0.9 wall= 0.9