.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_t85/t85.abi - output file -> t85.abo - root for input files -> t85i - root for output files -> t85o DATASET 1 : space group Pm (# 6); Bravais mP (primitive monocl.) ================================================================================ Values of the parameters that define the memory need for DATASET 1. intxc = 1 ionmov = 2 iscf = 7 lmnmax = 2 lnmax = 2 mgfft = 24 mpssoang = 3 mqgrid = 3001 natom = 5 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 2 n1xccc = 2501 ntypat = 2 occopt = 1 xclevel = 1 - mband = 4 mffmem = 1 mkmem = 1 mpw = 258 nfft = 13824 nkpt = 1 ================================================================================ P This job should need less than 5.145 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.018 Mbytes ; DEN or POT disk file : 0.107 Mbytes. ================================================================================ DATASET 2 : space group Pm (# 6); Bravais mP (primitive monocl.) ================================================================================ Values of the parameters that define the memory need for DATASET 2. intxc = 1 ionmov = 2 iscf = 7 lmnmax = 2 lnmax = 2 mgfft = 24 mpssoang = 3 mqgrid = 3001 natom = 5 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 2 n1xccc = 2501 ntypat = 2 occopt = 1 xclevel = 1 - mband = 4 mffmem = 1 mkmem = 1 mpw = 258 nfft = 13824 nkpt = 1 ================================================================================ P This job should need less than 5.145 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.018 Mbytes ; DEN or POT disk file : 0.107 Mbytes. ================================================================================ DATASET 3 : space group Pm (# 6); Bravais mP (primitive monocl.) ================================================================================ Values of the parameters that define the memory need for DATASET 3. intxc = 1 ionmov = 2 iscf = 7 lmnmax = 2 lnmax = 2 mgfft = 24 mpssoang = 3 mqgrid = 3001 natom = 5 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 2 n1xccc = 2501 ntypat = 2 occopt = 1 xclevel = 1 - mband = 4 mffmem = 1 mkmem = 1 mpw = 258 nfft = 13824 nkpt = 1 ================================================================================ P This job should need less than 5.145 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.018 Mbytes ; DEN or POT disk file : 0.107 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 8.0000000000E+00 8.0000000000E+00 8.0000000000E+00 Bohr amu 2.80855000E+01 1.00794000E+00 ecut 8.00000000E+00 Hartree - fftalg 312 iatfix 1 4 5 iatfixx2 2 3 iatfixx3 2 3 iatfixy1 2 3 iatfixy3 2 3 iatfixz1 2 3 iatfixz2 2 3 intxc 1 ionmov 2 isecur -2 istwfk 2 jdtset 1 2 3 kptopt 0 P mkmem 1 natfix 3 natfixx1 0 natfixx2 2 natfixx3 2 natfixy1 2 natfixy2 0 natfixy3 2 natfixz1 2 natfixz2 2 natfixz3 0 natom 5 nband 4 ndtset 3 ngfft 24 24 24 nkpt 1 nline 5 nstep 25 nsym 2 ntime 3 ntypat 2 occ 2.000000 2.000000 2.000000 2.000000 optforces 1 spgroup 6 symrel1 1 0 0 0 1 0 0 0 1 1 0 0 0 -1 0 0 0 1 symrel2 1 0 0 0 1 0 0 0 1 1 0 0 0 1 0 0 0 -1 symrel3 1 0 0 0 1 0 0 0 1 -1 0 0 0 1 0 0 0 1 toldff 5.00000000E-06 tolmxf 1.00000000E-04 typat 1 2 2 2 2 xangst1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.4287784632E+00 0.0000000000E+00 0.0000000000E+00 -9.0489302669E-01 0.0000000000E+00 1.3229430215E+00 -7.9376581288E-01 1.0583544172E+00 6.8793037117E-01 -7.9376581288E-01 -1.0583544172E+00 6.8793037117E-01 xangst2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.4287784632E+00 0.0000000000E+00 1.3229430215E+00 -9.0489302669E-01 0.0000000000E+00 6.8793037117E-01 -7.9376581288E-01 1.0583544172E+00 6.8793037117E-01 -7.9376581288E-01 -1.0583544172E+00 xangst3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.4287784632E+00 0.0000000000E+00 1.3229430215E+00 -9.0489302669E-01 1.0583544172E+00 6.8793037117E-01 -7.9376581288E-01 -1.0583544172E+00 6.8793037117E-01 -7.9376581288E-01 xcart1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 2.7000000000E+00 0.0000000000E+00 0.0000000000E+00 -1.7100000000E+00 0.0000000000E+00 2.5000000000E+00 -1.5000000000E+00 2.0000000000E+00 1.3000000000E+00 -1.5000000000E+00 -2.0000000000E+00 1.3000000000E+00 xcart2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 2.7000000000E+00 0.0000000000E+00 2.5000000000E+00 -1.7100000000E+00 0.0000000000E+00 1.3000000000E+00 -1.5000000000E+00 2.0000000000E+00 1.3000000000E+00 -1.5000000000E+00 -2.0000000000E+00 xcart3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 2.7000000000E+00 0.0000000000E+00 2.5000000000E+00 -1.7100000000E+00 2.0000000000E+00 1.3000000000E+00 -1.5000000000E+00 -2.0000000000E+00 1.3000000000E+00 -1.5000000000E+00 xred1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 3.3750000000E-01 0.0000000000E+00 0.0000000000E+00 -2.1375000000E-01 0.0000000000E+00 3.1250000000E-01 -1.8750000000E-01 2.5000000000E-01 1.6250000000E-01 -1.8750000000E-01 -2.5000000000E-01 1.6250000000E-01 xred2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 3.3750000000E-01 0.0000000000E+00 3.1250000000E-01 -2.1375000000E-01 0.0000000000E+00 1.6250000000E-01 -1.8750000000E-01 2.5000000000E-01 1.6250000000E-01 -1.8750000000E-01 -2.5000000000E-01 xred3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 3.3750000000E-01 0.0000000000E+00 3.1250000000E-01 -2.1375000000E-01 2.5000000000E-01 1.6250000000E-01 -1.8750000000E-01 -2.5000000000E-01 1.6250000000E-01 -1.8750000000E-01 znucl 14.00000 1.00000 ================================================================================ chkinp: Checking input parameters for consistency, jdtset= 1. chkinp: Checking input parameters for consistency, jdtset= 2. chkinp: Checking input parameters for consistency, jdtset= 3. ================================================================================ == 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: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 258, } cutoff_energies: {ecut: 8.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 2, 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)= 8.0000000 0.0000000 0.0000000 G(1)= 0.1250000 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= 5.1200000E+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= 24 24 24 ecut(hartree)= 8.000 => boxcut(ratio)= 2.35619 getcut : COMMENT - Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2 is sufficient for exact treatment of convolution. Such a large boxcut is a waste : you could raise ecut e.g. ecut= 11.103305 Hartrees makes boxcut=2 --- 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 - pspini: atom type 2 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/Psps_for_tests/PseudosTM_pwteter/1h.pspnc - pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/Psps_for_tests/PseudosTM_pwteter/1h.pspnc - Troullier-Martins psp for element H Thu Oct 27 17:28:54 EDT 1994 - 1.00000 1.00000 940714 znucl, zion, pspdat 1 1 0 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well 0 7.740 11.990 0 1.5855604 l,e99.0,e99.9,nproj,rcpsp 0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm 0.00000000000000 0.00000000000000 0.00000000000000 rchrg,fchrg,qchrg Note: local psp for atom with Z= 1.0 pspatm : epsatm= 0.04198703 --- l ekb(1:nproj) --> pspatm: atomic psp has been read and splines computed 1.28145435E+01 ecore*ucvol(ha*bohr**3) -------------------------------------------------------------------------------- _setup2: Arith. and geom. avg. npw (full set) are 515.000 515.000 ================================================================================ === [ionmov= 2] Broyden-Fletcher-Goldfard-Shanno method (forces) ================================================================================ --- Iteration: (1/3) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 1, itime: 1, icycle: 1, } solver: {iscf: 7, nstep: 25, nline: 5, wfoptalg: 0, } tolerances: {toldff: 5.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -6.4097617792473 -6.410E+00 9.228E-04 3.649E+01 3.715E-02 3.715E-02 ETOT 2 -6.4351970124216 -2.544E-02 1.068E-07 4.850E+00 3.904E-02 3.660E-03 ETOT 3 -6.4387072370419 -3.510E-03 1.142E-04 2.142E+00 8.325E-03 6.433E-03 ETOT 4 -6.4401387225997 -1.431E-03 1.384E-05 1.543E-01 5.928E-03 1.130E-03 ETOT 5 -6.4401659424055 -2.722E-05 1.957E-07 8.031E-03 1.378E-03 3.237E-04 ETOT 6 -6.4401673408817 -1.398E-06 4.597E-09 5.406E-04 3.439E-04 1.244E-04 ETOT 7 -6.4401674904350 -1.496E-07 8.141E-10 3.180E-05 1.188E-04 1.898E-04 ETOT 8 -6.4401674991917 -8.757E-09 9.415E-11 3.156E-06 3.198E-05 1.676E-04 ETOT 9 -6.4401674999512 -7.595E-10 5.383E-12 2.252E-07 9.452E-07 1.686E-04 ETOT 10 -6.4401675000108 -5.956E-11 7.409E-13 8.566E-09 8.240E-07 1.682E-04 At SCF step 10, forces are converged : for the second time, max diff in force= 8.240E-07 < toldff= 5.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.15311606E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -3.31316479E-04 sigma(3 1)= -1.24949960E-04 sigma(3 3)= -3.30060964E-04 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 1, itime: 1, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 8.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 8.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 8.0000000, ] lattice_lengths: [ 8.00000, 8.00000, 8.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 5.1200000E+02 convergence: {deltae: -5.956E-11, res2: 8.566E-09, residm: 7.409E-13, diffor: 8.240E-07, } etotal : -6.44016750E+00 entropy : 0.00000000E+00 fermie : -1.75170376E-02 cartesian_stress_tensor: # hartree/bohr^3 - [ -1.15311606E-04, 0.00000000E+00, -1.24949960E-04, ] - [ 0.00000000E+00, -3.31316479E-04, 0.00000000E+00, ] - [ -1.24949960E-04, 0.00000000E+00, -3.30060964E-04, ] pressure_GPa: 7.6170E+00 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Si] - [ 3.3750E-01, 0.0000E+00, 0.0000E+00, H] - [ -2.1375E-01, 0.0000E+00, 3.1250E-01, H] - [ -1.8750E-01, 2.5000E-01, 1.6250E-01, H] - [ -1.8750E-01, -2.5000E-01, 1.6250E-01, H] cartesian_forces: # hartree/bohr - [ -7.59823254E-03, -0.00000000E+00, -1.33636877E-02, ] - [ 1.68221283E-04, -0.00000000E+00, 3.46568413E-02, ] - [ 9.16886976E-06, -0.00000000E+00, -6.11609615E-03, ] - [ 3.71042119E-03, 5.27850182E-03, -7.58852873E-03, ] - [ 3.71042119E-03, -5.27850182E-03, -7.58852873E-03, ] force_length_stats: {min: 6.11610303E-03, max: 3.46572496E-02, mean: 1.52135001E-02, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.98434646 2 2.00000 1.49536145 3 2.00000 1.61959985 4 2.00000 1.57687610 5 2.00000 1.57687610 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.70000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 -1.71000000000000E+00 0.00000000000000E+00 2.50000000000000E+00 -1.50000000000000E+00 2.00000000000000E+00 1.30000000000000E+00 -1.50000000000000E+00 -2.00000000000000E+00 1.30000000000000E+00 Reduced coordinates (xred) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.37500000000000E-01 0.00000000000000E+00 0.00000000000000E+00 -2.13750000000000E-01 0.00000000000000E+00 3.12500000000000E-01 -1.87500000000000E-01 2.50000000000000E-01 1.62500000000000E-01 -1.87500000000000E-01 -2.50000000000000E-01 1.62500000000000E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.68221E-04 1.19127E-04 (free atoms) -7.59823253847120E-03 -0.00000000000000E+00 -1.33636876803334E-02 1.68221283382098E-04 -0.00000000000000E+00 3.46568412993551E-02 9.16886976041783E-06 -0.00000000000000E+00 -6.11609615374361E-03 3.71042119266434E-03 5.27850182033628E-03 -7.58852873263904E-03 3.71042119266434E-03 -5.27850182033628E-03 -7.58852873263904E-03 Gradient of E wrt nuclear positions in reduced coordinates (gred) 6.07858603077696E-02 0.00000000000000E+00 1.06909501442667E-01 -1.34577026705679E-03 -0.00000000000000E+00 -2.77254730394840E-01 -7.33509580833426E-05 -0.00000000000000E+00 4.89287692299489E-02 -2.96833695413147E-02 -4.22280145626902E-02 6.07082298611123E-02 -2.96833695413147E-02 4.22280145626902E-02 6.07082298611123E-02 Total energy (etotal) [Ha]= -6.44016750001079E+00 --- Iteration: (2/3) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 1, itime: 2, icycle: 1, } solver: {iscf: 7, nstep: 25, nline: 5, wfoptalg: 0, } tolerances: {toldff: 5.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -6.4401675236815 -6.440E+00 1.016E-14 1.489E-06 2.377E-05 1.445E-04 ETOT 2 -6.4401675248378 -1.156E-09 8.785E-16 1.824E-07 1.785E-05 1.266E-04 ETOT 3 -6.4401675250455 -2.077E-10 4.288E-12 3.191E-08 3.418E-06 1.300E-04 ETOT 4 -6.4401675250774 -3.193E-11 3.519E-13 2.130E-09 5.990E-07 1.294E-04 At SCF step 4, forces are converged : for the second time, max diff in force= 5.990E-07 < toldff= 5.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.15188632E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -3.31302649E-04 sigma(3 1)= -1.24937690E-04 sigma(3 3)= -3.30049487E-04 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 1, itime: 2, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 8.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 8.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 8.0000000, ] lattice_lengths: [ 8.00000, 8.00000, 8.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 5.1200000E+02 convergence: {deltae: -3.193E-11, res2: 2.130E-09, residm: 3.519E-13, diffor: 5.990E-07, } etotal : -6.44016753E+00 entropy : 0.00000000E+00 fermie : -1.75166367E-02 cartesian_stress_tensor: # hartree/bohr^3 - [ -1.15188632E-04, 0.00000000E+00, -1.24937690E-04, ] - [ 0.00000000E+00, -3.31302649E-04, 0.00000000E+00, ] - [ -1.24937690E-04, 0.00000000E+00, -3.30049487E-04, ] pressure_GPa: 7.6155E+00 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Si] - [ 3.3752E-01, 0.0000E+00, 0.0000E+00, H] - [ -2.1375E-01, 0.0000E+00, 3.1250E-01, H] - [ -1.8750E-01, 2.5000E-01, 1.6250E-01, H] - [ -1.8750E-01, -2.5000E-01, 1.6250E-01, H] cartesian_forces: # hartree/bohr - [ -7.55711931E-03, -0.00000000E+00, -1.33632826E-02, ] - [ 1.29423051E-04, -0.00000000E+00, 3.46551820E-02, ] - [ 3.81672701E-06, -0.00000000E+00, -6.11519773E-03, ] - [ 3.71193977E-03, 5.27848450E-03, -7.58835084E-03, ] - [ 3.71193977E-03, -5.27848450E-03, -7.58835084E-03, ] force_length_stats: {min: 6.11519892E-03, max: 3.46554237E-02, mean: 1.52089962E-02, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.98429809 2 2.00000 1.49535273 3 2.00000 1.61960256 4 2.00000 1.57687811 5 2.00000 1.57687811 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.70016822128338E+00 0.00000000000000E+00 0.00000000000000E+00 -1.70999083113024E+00 0.00000000000000E+00 2.50000000000000E+00 -1.50000000000000E+00 2.00000000000000E+00 1.30000000000000E+00 -1.50000000000000E+00 -2.00000000000000E+00 1.30000000000000E+00 Reduced coordinates (xred) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.37521027660423E-01 0.00000000000000E+00 0.00000000000000E+00 -2.13748853891280E-01 0.00000000000000E+00 3.12500000000000E-01 -1.87500000000000E-01 2.50000000000000E-01 1.62500000000000E-01 -1.87500000000000E-01 -2.50000000000000E-01 1.62500000000000E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.29423E-04 9.15557E-05 (free atoms) -7.55711931030067E-03 -0.00000000000000E+00 -1.33632826291930E-02 1.29423051333270E-04 -0.00000000000000E+00 3.46551820285669E-02 3.81672700625193E-06 -0.00000000000000E+00 -6.11519772672311E-03 3.71193976598058E-03 5.27848449831144E-03 -7.58835083632541E-03 3.71193976598058E-03 -5.27848449831144E-03 -7.58835083632541E-03 Gradient of E wrt nuclear positions in reduced coordinates (gred) 6.04569544824054E-02 0.00000000000000E+00 1.06906261033544E-01 -1.03538441066616E-03 -0.00000000000000E+00 -2.77241456228535E-01 -3.05338160500155E-05 -0.00000000000000E+00 4.89215818137849E-02 -2.96955181278446E-02 -4.22278759864915E-02 6.07068066906033E-02 -2.96955181278446E-02 4.22278759864915E-02 6.07068066906033E-02 Total energy (etotal) [Ha]= -6.44016752507741E+00 Difference of energy with previous step (new-old): Absolute (Ha)=-2.50666E-08 Relative =-3.89223E-09 --- Iteration: (3/3) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 1, itime: 3, icycle: 1, } solver: {iscf: 7, nstep: 25, nline: 5, wfoptalg: 0, } tolerances: {toldff: 5.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -6.4401675450732 -6.440E+00 1.082E-13 1.735E-05 7.713E-05 5.229E-05 ETOT 2 -6.4401675585047 -1.343E-08 1.025E-14 2.147E-06 6.070E-05 8.843E-06 ETOT 3 -6.4401675609645 -2.460E-09 5.056E-11 3.694E-07 1.171E-05 1.390E-05 ETOT 4 -6.4401675613323 -3.678E-10 4.035E-12 2.485E-08 2.008E-06 1.444E-05 ETOT 5 -6.4401675613394 -7.088E-12 1.411E-14 2.627E-09 9.069E-07 1.353E-05 At SCF step 5, forces are converged : for the second time, max diff in force= 9.069E-07 < toldff= 5.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.14785520E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -3.31266494E-04 sigma(3 1)= -1.24899290E-04 sigma(3 3)= -3.30016838E-04 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 1, itime: 3, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 8.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 8.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 8.0000000, ] lattice_lengths: [ 8.00000, 8.00000, 8.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 5.1200000E+02 convergence: {deltae: -7.088E-12, res2: 2.627E-09, residm: 1.411E-14, diffor: 9.069E-07, } etotal : -6.44016756E+00 entropy : 0.00000000E+00 fermie : -1.75150368E-02 cartesian_stress_tensor: # hartree/bohr^3 - [ -1.14785520E-04, 0.00000000E+00, -1.24899290E-04, ] - [ 0.00000000E+00, -3.31266494E-04, 0.00000000E+00, ] - [ -1.24899290E-04, 0.00000000E+00, -3.30016838E-04, ] pressure_GPa: 7.6109E+00 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Si] - [ 3.3759E-01, 0.0000E+00, 0.0000E+00, H] - [ -2.1375E-01, 0.0000E+00, 3.1250E-01, H] - [ -1.8750E-01, 2.5000E-01, 1.6250E-01, H] - [ -1.8750E-01, -2.5000E-01, 1.6250E-01, H] cartesian_forces: # hartree/bohr - [ -7.42175010E-03, -0.00000000E+00, -1.33622501E-02, ] - [ 6.41273659E-07, -0.00000000E+00, 3.46505368E-02, ] - [ -1.35341751E-05, -0.00000000E+00, -6.11253173E-03, ] - [ 3.71732150E-03, 5.27769362E-03, -7.58787752E-03, ] - [ 3.71732150E-03, -5.27769362E-03, -7.58787752E-03, ] force_length_stats: {min: 6.11254671E-03, max: 3.46505368E-02, mean: 1.51945624E-02, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.98413998 2 2.00000 1.49532281 3 2.00000 1.61961457 4 2.00000 1.57688654 5 2.00000 1.57688654 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.70072799420855E+00 0.00000000000000E+00 0.00000000000000E+00 -1.70997429438487E+00 0.00000000000000E+00 2.50000000000000E+00 -1.50000000000000E+00 2.00000000000000E+00 1.30000000000000E+00 -1.50000000000000E+00 -2.00000000000000E+00 1.30000000000000E+00 Reduced coordinates (xred) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.37590999276069E-01 0.00000000000000E+00 0.00000000000000E+00 -2.13746786798108E-01 0.00000000000000E+00 3.12500000000000E-01 -1.87500000000000E-01 2.50000000000000E-01 1.62500000000000E-01 -1.87500000000000E-01 -2.50000000000000E-01 1.62500000000000E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.35342E-05 9.58084E-06 (free atoms) -7.42175009811087E-03 -0.00000000000000E+00 -1.33622500710445E-02 6.41273658651629E-07 -0.00000000000000E+00 3.46505368392763E-02 -1.35341751411229E-05 -0.00000000000000E+00 -6.11253172752548E-03 3.71732149979667E-03 5.27769362139899E-03 -7.58787752035316E-03 3.71732149979667E-03 -5.27769362139899E-03 -7.58787752035316E-03 Gradient of E wrt nuclear positions in reduced coordinates (gred) 5.93740007848869E-02 0.00000000000000E+00 1.06898000568356E-01 -5.13018926921303E-06 -0.00000000000000E+00 -2.77204294714210E-01 1.08273401128983E-04 0.00000000000000E+00 4.89002538202038E-02 -2.97385719983733E-02 -4.22215489711919E-02 6.07030201628253E-02 -2.97385719983733E-02 4.22215489711919E-02 6.07030201628253E-02 Total energy (etotal) [Ha]= -6.44016756133936E+00 Difference of energy with previous step (new-old): Absolute (Ha)=-3.62619E-08 Relative =-5.63059E-09 At Broyd/MD step 3, gradients are converged : max grad (force/stress) = 1.3534E-05 < tolmxf= 1.0000E-04 ha/bohr (free atoms) ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 74.708E-16; max= 14.105E-15 reduced coordinates (array xred) for 5 atoms 0.000000000000 0.000000000000 0.000000000000 0.337590999276 0.000000000000 0.000000000000 -0.213746786798 0.000000000000 0.312500000000 -0.187500000000 0.250000000000 0.162500000000 -0.187500000000 -0.250000000000 0.162500000000 rms dE/dt= 8.4416E-02; max dE/dt= 1.0690E-01; dE/dt below (all hartree) 1 0.059374105438 0.000000000000 0.106897946299 2 -0.000005025537 0.000000000000 -0.277204348983 3 0.000108378054 0.000000000000 0.048900199551 4 -0.029738467346 -0.042221548971 0.060702965894 5 -0.029738467346 0.042221548971 0.060702965894 cartesian coordinates (angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 2 1.42916370113615 0.00000000000000 0.00000000000000 3 -0.90487942386324 0.00000000000000 1.32294302147500 4 -0.79376581288500 1.05835441718000 0.68793037116700 5 -0.79376581288500 -1.05835441718000 0.68793037116700 cartesian forces (hartree/bohr) at end: 1 -0.00742175009811 -0.00000000000000 -0.01336225007104 2 0.00000064127366 -0.00000000000000 0.03465053683928 3 -0.00001353417514 -0.00000000000000 -0.00611253172753 4 0.00371732149980 0.00527769362140 -0.00758787752035 5 0.00371732149980 -0.00527769362140 -0.00758787752035 frms,max,avg= 9.5808436E-06 1.3534175E-05 -1.308E-08 0.000E+00 6.784E-09 h/b cartesian forces (eV/Angstrom) at end: 1 -0.38164170254196 -0.00000000000000 -0.68711446754356 2 0.00003297561460 -0.00000000000000 1.78180209499377 3 -0.00069595520936 -0.00000000000000 -0.31431899275729 4 0.19115234106836 0.27138989490878 -0.39018431734646 5 0.19115234106836 -0.27138989490878 -0.39018431734646 frms,max,avg= 4.9266675E-04 6.9595521E-04 -6.727E-07 0.000E+00 3.488E-07 e/A length scales= 8.000000000000 8.000000000000 8.000000000000 bohr = 4.233417668720 4.233417668720 4.233417668720 angstroms prteigrs : about to open file t85o_DS1_EIG Fermi (or HOMO) energy (hartree) = -0.01752 Average Vxc (hartree)= -0.23528 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 4, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.42229 -0.21114 -0.13903 -0.01752 --- !EnergyTerms iteration_state : {dtset: 1, itime: 3, icycle: 1, } comment : Components of total free energy in Hartree kinetic : 3.81506393275863E+00 hartree : 2.13424668594432E+00 xc : -3.08939465692417E+00 Ewald energy : -3.04344516178613E+00 psp_core : 2.50284053249671E-02 local_psp : -7.22892051336144E+00 non_local_psp : 9.47253746704469E-01 total_energy : -6.44016756133936E+00 total_energy_eV : -1.75245871634325E+02 band_energy : -1.57996694869648E+00 ... rms coord change= 2.3511E-05 atom, delta coord (reduced): 1 0.000000000000 0.000000000000 0.000000000000 2 0.000090999276 0.000000000000 0.000000000000 3 0.000003213202 0.000000000000 0.000000000000 4 0.000000000000 0.000000000000 0.000000000000 5 0.000000000000 0.000000000000 0.000000000000 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.14785520E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -3.31266494E-04 sigma(3 1)= -1.24899290E-04 sigma(3 3)= -3.30016838E-04 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= 7.6109E+00 GPa] - sigma(1 1)= -3.37710601E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= -9.74619509E+00 sigma(3 1)= -3.67466337E+00 - sigma(3 3)= -9.70942895E+00 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 2 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 2, } dimensions: {natom: 5, nkpt: 1, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 258, } cutoff_energies: {ecut: 8.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 2, 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)= 8.0000000 0.0000000 0.0000000 G(1)= 0.1250000 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= 5.1200000E+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= 24 24 24 ecut(hartree)= 8.000 => boxcut(ratio)= 2.35619 getcut : COMMENT - Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2 is sufficient for exact treatment of convolution. Such a large boxcut is a waste : you could raise ecut e.g. ecut= 11.103305 Hartrees makes boxcut=2 -------------------------------------------------------------------------------- _setup2: Arith. and geom. avg. npw (full set) are 515.000 515.000 ================================================================================ === [ionmov= 2] Broyden-Fletcher-Goldfard-Shanno method (forces) ================================================================================ --- Iteration: (1/3) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 2, itime: 1, icycle: 1, } solver: {iscf: 7, nstep: 25, nline: 5, wfoptalg: 0, } tolerances: {toldff: 5.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -6.4166943037456 -6.417E+00 6.266E-04 3.417E+01 3.956E-02 3.956E-02 ETOT 2 -6.4371154038677 -2.042E-02 7.188E-08 3.692E+00 4.052E-02 2.866E-03 ETOT 3 -6.4388120561318 -1.697E-03 6.330E-05 1.967E+00 6.859E-03 5.906E-03 ETOT 4 -6.4401442976934 -1.332E-03 1.642E-05 1.369E-01 5.519E-03 1.165E-03 ETOT 5 -6.4401665723317 -2.227E-05 9.116E-08 4.570E-03 1.429E-03 3.284E-04 ETOT 6 -6.4401673899450 -8.176E-07 2.300E-09 3.525E-04 3.376E-04 1.392E-04 ETOT 7 -6.4401674945293 -1.046E-07 5.022E-10 2.113E-05 8.206E-05 1.799E-04 ETOT 8 -6.4401674994455 -4.916E-09 6.199E-11 2.077E-06 1.677E-05 1.677E-04 ETOT 9 -6.4401674999786 -5.331E-10 4.114E-12 1.353E-07 8.314E-07 1.686E-04 ETOT 10 -6.4401675000122 -3.358E-11 3.868E-13 2.280E-09 6.559E-07 1.681E-04 At SCF step 10, forces are converged : for the second time, max diff in force= 6.559E-07 < toldff= 5.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -3.30059870E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -1.15311268E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -3.31314556E-04 sigma(2 1)= -1.24949939E-04 --- !ResultsGS iteration_state: {dtset: 2, itime: 1, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 8.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 8.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 8.0000000, ] lattice_lengths: [ 8.00000, 8.00000, 8.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 5.1200000E+02 convergence: {deltae: -3.358E-11, res2: 2.280E-09, residm: 3.868E-13, diffor: 6.559E-07, } etotal : -6.44016750E+00 entropy : 0.00000000E+00 fermie : -1.75169326E-02 cartesian_stress_tensor: # hartree/bohr^3 - [ -3.30059870E-04, -1.24949939E-04, 0.00000000E+00, ] - [ -1.24949939E-04, -1.15311268E-04, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, -3.31314556E-04, ] pressure_GPa: 7.6170E+00 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Si] - [ 0.0000E+00, 3.3750E-01, 0.0000E+00, H] - [ 3.1250E-01, -2.1375E-01, 0.0000E+00, H] - [ 1.6250E-01, -1.8750E-01, 2.5000E-01, H] - [ 1.6250E-01, -1.8750E-01, -2.5000E-01, H] cartesian_forces: # hartree/bohr - [ -1.33636366E-02, -7.59840275E-03, -0.00000000E+00, ] - [ 3.46568268E-02, 1.68072550E-04, -0.00000000E+00, ] - [ -6.11616542E-03, 9.28441449E-06, -0.00000000E+00, ] - [ -7.58851236E-03, 3.71052289E-03, 5.27866625E-03, ] - [ -7.58851236E-03, 3.71052289E-03, -5.27866625E-03, ] force_length_stats: {min: 6.11617247E-03, max: 3.46572343E-02, mean: 1.52135639E-02, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.98434620 2 2.00000 1.49536158 3 2.00000 1.61959887 4 2.00000 1.57687584 5 2.00000 1.57687584 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.70000000000000E+00 0.00000000000000E+00 2.50000000000000E+00 -1.71000000000000E+00 0.00000000000000E+00 1.30000000000000E+00 -1.50000000000000E+00 2.00000000000000E+00 1.30000000000000E+00 -1.50000000000000E+00 -2.00000000000000E+00 Reduced coordinates (xred) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.37500000000000E-01 0.00000000000000E+00 3.12500000000000E-01 -2.13750000000000E-01 0.00000000000000E+00 1.62500000000000E-01 -1.87500000000000E-01 2.50000000000000E-01 1.62500000000000E-01 -1.87500000000000E-01 -2.50000000000000E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.68073E-04 1.19026E-04 (free atoms) -1.33636366499673E-02 -7.59840275401237E-03 -0.00000000000000E+00 3.46568267857093E-02 1.68072550103956E-04 -0.00000000000000E+00 -6.11616542406080E-03 9.28441448525061E-06 -0.00000000000000E+00 -7.58851235584059E-03 3.71052289471158E-03 5.27866625064582E-03 -7.58851235584059E-03 3.71052289471158E-03 -5.27866625064582E-03 Gradient of E wrt nuclear positions in reduced coordinates (gred) 1.06909093199739E-01 6.07872220320990E-02 0.00000000000000E+00 -2.77254614285674E-01 -1.34458040083165E-03 -0.00000000000000E+00 4.89293233924864E-02 -7.42753158820049E-05 -0.00000000000000E+00 6.07080988467247E-02 -2.96841831576927E-02 -4.22293300051666E-02 6.07080988467247E-02 -2.96841831576927E-02 4.22293300051666E-02 Total energy (etotal) [Ha]= -6.44016750001218E+00 --- Iteration: (2/3) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 2, itime: 2, icycle: 1, } solver: {iscf: 7, nstep: 25, nline: 5, wfoptalg: 0, } tolerances: {toldff: 5.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -6.4401675236147 -6.440E+00 9.905E-15 1.539E-06 2.342E-05 1.447E-04 ETOT 2 -6.4401675248030 -1.188E-09 8.960E-16 1.942E-07 1.809E-05 1.266E-04 ETOT 3 -6.4401675250256 -2.225E-10 4.568E-12 3.272E-08 3.494E-06 1.301E-04 ETOT 4 -6.4401675250583 -3.269E-11 3.596E-13 2.153E-09 5.949E-07 1.295E-04 At SCF step 4, forces are converged : for the second time, max diff in force= 5.949E-07 < toldff= 5.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -3.30049509E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -1.15188692E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -3.31302708E-04 sigma(2 1)= -1.24937709E-04 --- !ResultsGS iteration_state: {dtset: 2, itime: 2, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 8.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 8.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 8.0000000, ] lattice_lengths: [ 8.00000, 8.00000, 8.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 5.1200000E+02 convergence: {deltae: -3.269E-11, res2: 2.153E-09, residm: 3.596E-13, diffor: 5.949E-07, } etotal : -6.44016753E+00 entropy : 0.00000000E+00 fermie : -1.75166401E-02 cartesian_stress_tensor: # hartree/bohr^3 - [ -3.30049509E-04, -1.24937709E-04, 0.00000000E+00, ] - [ -1.24937709E-04, -1.15188692E-04, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, -3.31302708E-04, ] pressure_GPa: 7.6155E+00 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Si] - [ 0.0000E+00, 3.3752E-01, 0.0000E+00, H] - [ 3.1250E-01, -2.1375E-01, 0.0000E+00, H] - [ 1.6250E-01, -1.8750E-01, 2.5000E-01, H] - [ 1.6250E-01, -1.8750E-01, -2.5000E-01, H] cartesian_forces: # hartree/bohr - [ -1.33632870E-02, -7.55715032E-03, -0.00000000E+00, ] - [ 3.46551822E-02, 1.29458241E-04, -0.00000000E+00, ] - [ -6.11519295E-03, 3.82033047E-06, -0.00000000E+00, ] - [ -7.58835114E-03, 3.71193587E-03, 5.27848258E-03, ] - [ -7.58835114E-03, 3.71193587E-03, -5.27848258E-03, ] force_length_stats: {min: 6.11519414E-03, max: 3.46554240E-02, mean: 1.52089982E-02, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.98429813 2 2.00000 1.49535273 3 2.00000 1.61960259 4 2.00000 1.57687813 5 2.00000 1.57687813 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.70016807255010E+00 0.00000000000000E+00 2.50000000000000E+00 -1.70999071558551E+00 0.00000000000000E+00 1.30000000000000E+00 -1.50000000000000E+00 2.00000000000000E+00 1.30000000000000E+00 -1.50000000000000E+00 -2.00000000000000E+00 Reduced coordinates (xred) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.37521009068763E-01 0.00000000000000E+00 3.12500000000000E-01 -2.13748839448189E-01 0.00000000000000E+00 1.62500000000000E-01 -1.87500000000000E-01 2.50000000000000E-01 1.62500000000000E-01 -1.87500000000000E-01 -2.50000000000000E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.29458E-04 9.15807E-05 (free atoms) -1.33632869521049E-02 -7.55715031905626E-03 -0.00000000000000E+00 3.46551821793647E-02 1.29458241415862E-04 -0.00000000000000E+00 -6.11519294818290E-03 3.82033047178665E-06 -0.00000000000000E+00 -7.58835113953844E-03 3.71193587358430E-03 5.27848257853230E-03 -7.58835113953844E-03 3.71193587358430E-03 -5.27848257853230E-03 Gradient of E wrt nuclear positions in reduced coordinates (gred) 1.06906295616839E-01 6.04572025524501E-02 0.00000000000000E+00 -2.77241457434917E-01 -1.03566593132690E-03 -0.00000000000000E+00 4.89215435854632E-02 -3.05626437742932E-05 -0.00000000000000E+00 6.07068091163075E-02 -2.96954869886744E-02 -4.22278606282584E-02 6.07068091163075E-02 -2.96954869886744E-02 4.22278606282584E-02 Total energy (etotal) [Ha]= -6.44016752505826E+00 Difference of energy with previous step (new-old): Absolute (Ha)=-2.50461E-08 Relative =-3.88904E-09 --- Iteration: (3/3) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 2, itime: 3, icycle: 1, } solver: {iscf: 7, nstep: 25, nline: 5, wfoptalg: 0, } tolerances: {toldff: 5.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -6.4401675449478 -6.440E+00 1.091E-13 1.748E-05 7.745E-05 5.200E-05 ETOT 2 -6.4401675584828 -1.353E-08 1.033E-14 2.162E-06 6.094E-05 8.932E-06 ETOT 3 -6.4401675609594 -2.477E-09 5.092E-11 3.723E-07 1.176E-05 1.397E-05 ETOT 4 -6.4401675613300 -3.706E-10 4.067E-12 2.505E-08 2.016E-06 1.451E-05 ETOT 5 -6.4401675613373 -7.317E-12 1.424E-14 2.648E-09 9.104E-07 1.360E-05 At SCF step 5, forces are converged : for the second time, max diff in force= 9.104E-07 < toldff= 5.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -3.30016738E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -1.14783958E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -3.31266366E-04 sigma(2 1)= -1.24899143E-04 --- !ResultsGS iteration_state: {dtset: 2, itime: 3, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 8.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 8.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 8.0000000, ] lattice_lengths: [ 8.00000, 8.00000, 8.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 5.1200000E+02 convergence: {deltae: -7.317E-12, res2: 2.648E-09, residm: 1.424E-14, diffor: 9.104E-07, } etotal : -6.44016756E+00 entropy : 0.00000000E+00 fermie : -1.75150314E-02 cartesian_stress_tensor: # hartree/bohr^3 - [ -3.30016738E-04, -1.24899143E-04, 0.00000000E+00, ] - [ -1.24899143E-04, -1.14783958E-04, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, -3.31266366E-04, ] pressure_GPa: 7.6109E+00 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Si] - [ 0.0000E+00, 3.3759E-01, 0.0000E+00, H] - [ 3.1250E-01, -2.1375E-01, 0.0000E+00, H] - [ 1.6250E-01, -1.8750E-01, 2.5000E-01, H] - [ 1.6250E-01, -1.8750E-01, -2.5000E-01, H] cartesian_forces: # hartree/bohr - [ -1.33622465E-02, -7.42123568E-03, -0.00000000E+00, ] - [ 3.46505171E-02, 1.49081334E-07, -0.00000000E+00, ] - [ -6.11251774E-03, -1.35978349E-05, -0.00000000E+00, ] - [ -7.58787644E-03, 3.71734222E-03, 5.27769158E-03, ] - [ -7.58787644E-03, 3.71734222E-03, -5.27769158E-03, ] force_length_stats: {min: 6.11253287E-03, max: 3.46505171E-02, mean: 1.51945074E-02, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.98413939 2 2.00000 1.49532269 3 2.00000 1.61961461 4 2.00000 1.57688657 5 2.00000 1.57688657 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.70073011926807E+00 0.00000000000000E+00 2.50000000000000E+00 -1.70997409782609E+00 0.00000000000000E+00 1.30000000000000E+00 -1.50000000000000E+00 2.00000000000000E+00 1.30000000000000E+00 -1.50000000000000E+00 -2.00000000000000E+00 Reduced coordinates (xred) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.37591264908509E-01 0.00000000000000E+00 3.12500000000000E-01 -2.13746762228261E-01 0.00000000000000E+00 1.62500000000000E-01 -1.87500000000000E-01 2.50000000000000E-01 1.62500000000000E-01 -1.87500000000000E-01 -2.50000000000000E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.35978E-05 9.61570E-06 (free atoms) -1.33622464645695E-02 -7.42123567835280E-03 -0.00000000000000E+00 3.46505170930416E-02 1.49081333999778E-07 -0.00000000000000E+00 -6.11251774303088E-03 -1.35978349398754E-05 -0.00000000000000E+00 -7.58787644272059E-03 3.71734221597934E-03 5.27769157630655E-03 -7.58787644272059E-03 3.71734221597934E-03 -5.27769157630655E-03 Gradient of E wrt nuclear positions in reduced coordinates (gred) 1.06897971716556E-01 5.93698854268224E-02 0.00000000000000E+00 -2.77204136744333E-01 -1.19265067199823E-06 -0.00000000000000E+00 4.89001419442470E-02 1.08782679519003E-04 0.00000000000000E+00 6.07030115417647E-02 -2.97387377278347E-02 -4.22215326104524E-02 6.07030115417647E-02 -2.97387377278347E-02 4.22215326104524E-02 Total energy (etotal) [Ha]= -6.44016756133735E+00 Difference of energy with previous step (new-old): Absolute (Ha)=-3.62791E-08 Relative =-5.63325E-09 At Broyd/MD step 3, gradients are converged : max grad (force/stress) = 1.3598E-05 < tolmxf= 1.0000E-04 ha/bohr (free atoms) ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 75.447E-16; max= 14.236E-15 reduced coordinates (array xred) for 5 atoms 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.337591264909 0.000000000000 0.312500000000 -0.213746762228 0.000000000000 0.162500000000 -0.187500000000 0.250000000000 0.162500000000 -0.187500000000 -0.250000000000 rms dE/dt= 8.4415E-02; max dE/dt= 1.0690E-01; dE/dt below (all hartree) 1 0.106897917273 0.059369990490 0.000000000000 2 -0.277204191188 -0.000001087588 0.000000000000 3 0.048900087501 0.000108887742 0.000000000000 4 0.060702957098 -0.029738632665 -0.042221532610 5 0.060702957098 -0.029738632665 0.042221532610 cartesian coordinates (angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 2 0.00000000000000 1.42916482566922 0.00000000000000 3 1.32294302147500 -0.90487931984881 0.00000000000000 4 0.68793037116700 -0.79376581288500 1.05835441718000 5 0.68793037116700 -0.79376581288500 -1.05835441718000 cartesian forces (hartree/bohr) at end: 1 -0.01336224646457 -0.00742123567835 -0.00000000000000 2 0.03465051709304 0.00000014908133 -0.00000000000000 3 -0.00611251774303 -0.00001359783494 -0.00000000000000 4 -0.00758787644272 0.00371734221598 0.00527769157631 5 -0.00758787644272 0.00371734221598 -0.00527769157631 frms,max,avg= 9.6156992E-06 1.3597835E-05 6.805E-09 -1.313E-08 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 -0.68711428209117 -0.38161525001665 -0.00000000000000 2 1.78180107960164 0.00000766606978 -0.00000000000000 3 -0.31431827364573 -0.00069922872756 -0.00000000000000 4 -0.39018426193237 0.19115340633721 0.27138978974591 5 -0.39018426193237 0.19115340633721 -0.27138978974591 frms,max,avg= 4.9445909E-04 6.9922873E-04 3.499E-07 -6.753E-07 0.000E+00 e/A length scales= 8.000000000000 8.000000000000 8.000000000000 bohr = 4.233417668720 4.233417668720 4.233417668720 angstroms prteigrs : about to open file t85o_DS2_EIG Fermi (or HOMO) energy (hartree) = -0.01752 Average Vxc (hartree)= -0.23528 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 4, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.42229 -0.21114 -0.13903 -0.01752 --- !EnergyTerms iteration_state : {dtset: 2, itime: 3, icycle: 1, } comment : Components of total free energy in Hartree kinetic : 3.81506346471234E+00 hartree : 2.13424615539301E+00 xc : -3.08939446983794E+00 Ewald energy : -3.04344597807883E+00 psp_core : 2.50284053249671E-02 local_psp : -7.22891875267666E+00 non_local_psp : 9.47253613825774E-01 total_energy : -6.44016756133735E+00 total_energy_eV : -1.75245871634271E+02 band_energy : -1.57996661385840E+00 ... rms coord change= 2.3579E-05 atom, delta coord (reduced): 1 0.000000000000 0.000000000000 0.000000000000 2 0.000000000000 0.000091264909 0.000000000000 3 0.000000000000 0.000003237772 0.000000000000 4 0.000000000000 0.000000000000 0.000000000000 5 0.000000000000 0.000000000000 0.000000000000 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -3.30016738E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -1.14783958E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -3.31266366E-04 sigma(2 1)= -1.24899143E-04 -Cartesian components of stress tensor (GPa) [Pressure= 7.6109E+00 GPa] - sigma(1 1)= -9.70942603E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= -3.37706006E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= -9.74619134E+00 sigma(2 1)= -3.67465905E+00 ================================================================================ == DATASET 3 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 3, } dimensions: {natom: 5, nkpt: 1, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 258, } cutoff_energies: {ecut: 8.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 2, 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)= 8.0000000 0.0000000 0.0000000 G(1)= 0.1250000 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= 5.1200000E+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= 24 24 24 ecut(hartree)= 8.000 => boxcut(ratio)= 2.35619 getcut : COMMENT - Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2 is sufficient for exact treatment of convolution. Such a large boxcut is a waste : you could raise ecut e.g. ecut= 11.103305 Hartrees makes boxcut=2 -------------------------------------------------------------------------------- _setup2: Arith. and geom. avg. npw (full set) are 515.000 515.000 ================================================================================ === [ionmov= 2] Broyden-Fletcher-Goldfard-Shanno method (forces) ================================================================================ --- Iteration: (1/3) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 3, itime: 1, icycle: 1, } solver: {iscf: 7, nstep: 25, nline: 5, wfoptalg: 0, } tolerances: {toldff: 5.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -6.4183833821144 -6.418E+00 2.507E-04 3.358E+01 3.765E-02 3.765E-02 ETOT 2 -6.4383012642690 -1.992E-02 4.526E-08 2.856E+00 3.739E-02 2.894E-03 ETOT 3 -6.4390304651151 -7.292E-04 4.932E-05 1.680E+00 5.193E-03 5.457E-03 ETOT 4 -6.4401364680082 -1.106E-03 1.397E-05 1.359E-01 5.302E-03 1.119E-03 ETOT 5 -6.4401664679619 -3.000E-05 1.832E-07 4.319E-03 1.429E-03 3.793E-04 ETOT 6 -6.4401673677410 -8.998E-07 2.564E-09 3.607E-04 4.081E-04 1.084E-04 ETOT 7 -6.4401674956247 -1.279E-07 1.901E-10 2.052E-05 1.030E-04 1.761E-04 ETOT 8 -6.4401674986991 -3.074E-09 7.571E-11 2.646E-06 1.194E-05 1.705E-04 ETOT 9 -6.4401674999867 -1.288E-09 1.471E-11 1.216E-07 2.608E-06 1.679E-04 ETOT 10 -6.4401675000092 -2.250E-11 4.059E-13 4.912E-09 3.622E-07 1.683E-04 At SCF step 10, forces are converged : for the second time, max diff in force= 3.622E-07 < toldff= 5.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -3.31315158E-04 sigma(3 2)= -1.24950302E-04 sigma(2 2)= -3.30059525E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -1.15311636E-04 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 3, itime: 1, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 8.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 8.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 8.0000000, ] lattice_lengths: [ 8.00000, 8.00000, 8.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 5.1200000E+02 convergence: {deltae: -2.250E-11, res2: 4.912E-09, residm: 4.059E-13, diffor: 3.622E-07, } etotal : -6.44016750E+00 entropy : 0.00000000E+00 fermie : -1.75170035E-02 cartesian_stress_tensor: # hartree/bohr^3 - [ -3.31315158E-04, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, -3.30059525E-04, -1.24950302E-04, ] - [ 0.00000000E+00, -1.24950302E-04, -1.15311636E-04, ] pressure_GPa: 7.6170E+00 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Si] - [ 0.0000E+00, 0.0000E+00, 3.3750E-01, H] - [ 0.0000E+00, 3.1250E-01, -2.1375E-01, H] - [ 2.5000E-01, 1.6250E-01, -1.8750E-01, H] - [ -2.5000E-01, 1.6250E-01, -1.8750E-01, H] cartesian_forces: # hartree/bohr - [ -0.00000000E+00, -1.33637298E-02, -7.59836135E-03, ] - [ -0.00000000E+00, 3.46568074E-02, 1.68253467E-04, ] - [ -0.00000000E+00, -6.11609724E-03, 9.22826668E-06, ] - [ 5.27854353E-03, -7.58849016E-03, 3.71043981E-03, ] - [ -5.27854353E-03, -7.58849016E-03, 3.71043981E-03, ] force_length_stats: {min: 6.11610420E-03, max: 3.46572158E-02, mean: 1.52135135E-02, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.98434590 2 2.00000 1.49536128 3 2.00000 1.61960008 4 2.00000 1.57687613 5 2.00000 1.57687613 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.70000000000000E+00 0.00000000000000E+00 2.50000000000000E+00 -1.71000000000000E+00 2.00000000000000E+00 1.30000000000000E+00 -1.50000000000000E+00 -2.00000000000000E+00 1.30000000000000E+00 -1.50000000000000E+00 Reduced coordinates (xred) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.37500000000000E-01 0.00000000000000E+00 3.12500000000000E-01 -2.13750000000000E-01 2.50000000000000E-01 1.62500000000000E-01 -1.87500000000000E-01 -2.50000000000000E-01 1.62500000000000E-01 -1.87500000000000E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.68253E-04 1.19152E-04 (free atoms) -0.00000000000000E+00 -1.33637298251832E-02 -7.59836134945671E-03 -0.00000000000000E+00 3.46568073862521E-02 1.68253467230677E-04 -0.00000000000000E+00 -6.11609723687958E-03 9.22826668032364E-06 5.27854352751718E-03 -7.58849016209464E-03 3.71043980777285E-03 -5.27854352751718E-03 -7.58849016209464E-03 3.71043980777285E-03 Gradient of E wrt nuclear positions in reduced coordinates (gred) 0.00000000000000E+00 1.06909838601466E-01 6.07868907956537E-02 -0.00000000000000E+00 -2.77254459090017E-01 -1.34602773784542E-03 -0.00000000000000E+00 4.89287778950366E-02 -7.38261334425891E-05 -4.22283482201375E-02 6.07079212967572E-02 -2.96835184621828E-02 4.22283482201375E-02 6.07079212967572E-02 -2.96835184621828E-02 Total energy (etotal) [Ha]= -6.44016750000924E+00 --- Iteration: (2/3) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 3, itime: 2, icycle: 1, } solver: {iscf: 7, nstep: 25, nline: 5, wfoptalg: 0, } tolerances: {toldff: 5.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -6.4401675237102 -6.440E+00 1.022E-14 1.463E-06 2.388E-05 1.444E-04 ETOT 2 -6.4401675248523 -1.142E-09 8.864E-16 1.729E-07 1.773E-05 1.266E-04 ETOT 3 -6.4401675250482 -1.958E-10 4.088E-12 3.143E-08 3.373E-06 1.300E-04 ETOT 4 -6.4401675250796 -3.147E-11 3.475E-13 2.121E-09 6.035E-07 1.294E-04 At SCF step 4, forces are converged : for the second time, max diff in force= 6.035E-07 < toldff= 5.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -3.31302681E-04 sigma(3 2)= -1.24937683E-04 sigma(2 2)= -3.30049517E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -1.15188597E-04 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 3, itime: 2, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 8.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 8.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 8.0000000, ] lattice_lengths: [ 8.00000, 8.00000, 8.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 5.1200000E+02 convergence: {deltae: -3.147E-11, res2: 2.121E-09, residm: 3.475E-13, diffor: 6.035E-07, } etotal : -6.44016753E+00 entropy : 0.00000000E+00 fermie : -1.75166379E-02 cartesian_stress_tensor: # hartree/bohr^3 - [ -3.31302681E-04, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, -3.30049517E-04, -1.24937683E-04, ] - [ 0.00000000E+00, -1.24937683E-04, -1.15188597E-04, ] pressure_GPa: 7.6155E+00 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Si] - [ 0.0000E+00, 0.0000E+00, 3.3752E-01, H] - [ 0.0000E+00, 3.1250E-01, -2.1375E-01, H] - [ 2.5000E-01, 1.6250E-01, -1.8750E-01, H] - [ -2.5000E-01, 1.6250E-01, -1.8750E-01, H] cartesian_forces: # hartree/bohr - [ -0.00000000E+00, -1.33632785E-02, -7.55711284E-03, ] - [ -0.00000000E+00, 3.46551808E-02, 1.29411740E-04, ] - [ -0.00000000E+00, -6.11519767E-03, 3.81890974E-06, ] - [ 5.27848263E-03, -7.58835231E-03, 3.71194110E-03, ] - [ -5.27848263E-03, -7.58835231E-03, 3.71194110E-03, ] force_length_stats: {min: 6.11519886E-03, max: 3.46554224E-02, mean: 1.52089948E-02, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.98429810 2 2.00000 1.49535273 3 2.00000 1.61960255 4 2.00000 1.57687811 5 2.00000 1.57687811 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.70016825346723E+00 0.00000000000000E+00 2.50000000000000E+00 -1.70999077173332E+00 2.00000000000000E+00 1.30000000000000E+00 -1.50000000000000E+00 -2.00000000000000E+00 1.30000000000000E+00 -1.50000000000000E+00 Reduced coordinates (xred) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.37521031683404E-01 0.00000000000000E+00 3.12500000000000E-01 -2.13748846466665E-01 2.50000000000000E-01 1.62500000000000E-01 -1.87500000000000E-01 -2.50000000000000E-01 1.62500000000000E-01 -1.87500000000000E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.29412E-04 9.15478E-05 (free atoms) -0.00000000000000E+00 -1.33632784824748E-02 -7.55711284327094E-03 -0.00000000000000E+00 3.46551807655858E-02 1.29411740167204E-04 -0.00000000000000E+00 -6.11519766930385E-03 3.81890973630121E-06 5.27848262994065E-03 -7.58835230690360E-03 3.71194109668372E-03 -5.27848262994065E-03 -7.58835230690360E-03 3.71194109668372E-03 Gradient of E wrt nuclear positions in reduced coordinates (gred) 0.00000000000000E+00 1.06906227859798E-01 6.04569027461675E-02 -0.00000000000000E+00 -2.77241446124687E-01 -1.03529392133764E-03 -0.00000000000000E+00 4.89215813544308E-02 -3.05512778904097E-05 -4.22278610395252E-02 6.07068184552288E-02 -2.96955287734697E-02 4.22278610395252E-02 6.07068184552288E-02 -2.96955287734697E-02 Total energy (etotal) [Ha]= -6.44016752507962E+00 Difference of energy with previous step (new-old): Absolute (Ha)=-2.50704E-08 Relative =-3.89282E-09 --- Iteration: (3/3) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 3, itime: 3, icycle: 1, } solver: {iscf: 7, nstep: 25, nline: 5, wfoptalg: 0, } tolerances: {toldff: 5.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -6.4401675450994 -6.440E+00 1.080E-13 1.731E-05 7.704E-05 5.237E-05 ETOT 2 -6.4401675585054 -1.341E-08 1.023E-14 2.144E-06 6.064E-05 8.828E-06 ETOT 3 -6.4401675609620 -2.457E-09 5.049E-11 3.687E-07 1.170E-05 1.388E-05 ETOT 4 -6.4401675613290 -3.670E-10 4.027E-12 2.480E-08 2.006E-06 1.442E-05 ETOT 5 -6.4401675613362 -7.150E-12 1.407E-14 2.622E-09 9.060E-07 1.352E-05 At SCF step 5, forces are converged : for the second time, max diff in force= 9.060E-07 < toldff= 5.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -3.31266536E-04 sigma(3 2)= -1.24899330E-04 sigma(2 2)= -3.30016884E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -1.14785906E-04 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 3, itime: 3, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 8.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 8.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 8.0000000, ] lattice_lengths: [ 8.00000, 8.00000, 8.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 5.1200000E+02 convergence: {deltae: -7.150E-12, res2: 2.622E-09, residm: 1.407E-14, diffor: 9.060E-07, } etotal : -6.44016756E+00 entropy : 0.00000000E+00 fermie : -1.75150389E-02 cartesian_stress_tensor: # hartree/bohr^3 - [ -3.31266536E-04, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, -3.30016884E-04, -1.24899330E-04, ] - [ 0.00000000E+00, -1.24899330E-04, -1.14785906E-04, ] pressure_GPa: 7.6109E+00 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Si] - [ 0.0000E+00, 0.0000E+00, 3.3759E-01, H] - [ 0.0000E+00, 3.1250E-01, -2.1375E-01, H] - [ 2.5000E-01, 1.6250E-01, -1.8750E-01, H] - [ -2.5000E-01, 1.6250E-01, -1.8750E-01, H] cartesian_forces: # hartree/bohr - [ -0.00000000E+00, -1.33622513E-02, -7.42188477E-03, ] - [ -0.00000000E+00, 3.46505406E-02, 7.66106321E-07, ] - [ -0.00000000E+00, -6.11253242E-03, -1.35151092E-05, ] - [ 5.27769480E-03, -7.58787844E-03, 3.71731689E-03, ] - [ -5.27769480E-03, -7.58787844E-03, 3.71731689E-03, ] force_length_stats: {min: 6.11254736E-03, max: 3.46505406E-02, mean: 1.51945764E-02, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.98414015 2 2.00000 1.49532284 3 2.00000 1.61961456 4 2.00000 1.57688653 5 2.00000 1.57688653 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.70072744053990E+00 0.00000000000000E+00 2.50000000000000E+00 -1.70997424033263E+00 2.00000000000000E+00 1.30000000000000E+00 -1.50000000000000E+00 -2.00000000000000E+00 1.30000000000000E+00 -1.50000000000000E+00 Reduced coordinates (xred) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.37590930067487E-01 0.00000000000000E+00 3.12500000000000E-01 -2.13746780041579E-01 2.50000000000000E-01 1.62500000000000E-01 -1.87500000000000E-01 -2.50000000000000E-01 1.62500000000000E-01 -1.87500000000000E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.35151E-05 9.57197E-06 (free atoms) -0.00000000000000E+00 -1.33622513265021E-02 -7.42188477134539E-03 -0.00000000000000E+00 3.46505406150656E-02 7.66106320598361E-07 -0.00000000000000E+00 -6.11253241568001E-03 -1.35151092114068E-05 5.27769480479622E-03 -7.58787843644177E-03 3.71731688711810E-03 -5.27769480479622E-03 -7.58787843644177E-03 3.71731688711810E-03 Gradient of E wrt nuclear positions in reduced coordinates (gred) 0.00000000000000E+00 1.06898010612017E-01 5.93750781707631E-02 -0.00000000000000E+00 -2.77204324920525E-01 -6.12885056478689E-06 0.00000000000000E+00 4.89002593254401E-02 1.08120873691254E-04 -4.22215584383697E-02 6.07030274915342E-02 -2.97385350969448E-02 4.22215584383697E-02 6.07030274915342E-02 -2.97385350969448E-02 Total energy (etotal) [Ha]= -6.44016756133619E+00 Difference of energy with previous step (new-old): Absolute (Ha)=-3.62566E-08 Relative =-5.62976E-09 At Broyd/MD step 3, gradients are converged : max grad (force/stress) = 1.3515E-05 < tolmxf= 1.0000E-04 ha/bohr (free atoms) ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 74.498E-16; max= 14.070E-15 reduced coordinates (array xred) for 5 atoms 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.337590930067 0.000000000000 0.312500000000 -0.213746780042 0.250000000000 0.162500000000 -0.187500000000 -0.250000000000 0.162500000000 -0.187500000000 rms dE/dt= 8.4416E-02; max dE/dt= 1.0690E-01; dE/dt below (all hartree) 1 0.000000000000 0.106897956373 0.059375182717 2 0.000000000000 -0.277204379159 -0.000006024305 3 0.000000000000 0.048900205087 0.000108225420 4 -0.042221558438 0.060702973253 -0.029738430551 5 0.042221558438 0.060702973253 -0.029738430551 cartesian coordinates (angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 2 0.00000000000000 0.00000000000000 1.42916340814732 3 0.00000000000000 1.32294302147500 -0.90487939526003 4 1.05835441718000 0.68793037116700 -0.79376581288500 5 -1.05835441718000 0.68793037116700 -0.79376581288500 cartesian forces (hartree/bohr) at end: 1 -0.00000000000000 -0.01336225132650 -0.00742188477135 2 -0.00000000000000 0.03465054061507 0.00000076610632 3 -0.00000000000000 -0.00611253241568 -0.00001351510921 4 0.00527769480480 -0.00758787843644 0.00371731688712 5 -0.00527769480480 -0.00758787843644 0.00371731688712 frms,max,avg= 9.5719668E-06 1.3515109E-05 0.000E+00 6.780E-09 -1.307E-08 h/b cartesian forces (eV/Angstrom) at end: 1 -0.00000000000000 -0.68711453210178 -0.38164862771753 2 -0.00000000000000 1.78180228915265 0.00003939476763 3 -0.00000000000000 -0.31431902814362 -0.00069497479992 4 0.27138995576151 -0.39018436445363 0.19115210387491 5 -0.27138995576151 -0.39018436445363 0.19115210387491 frms,max,avg= 4.9221028E-04 6.9497480E-04 0.000E+00 3.486E-07 -6.720E-07 e/A length scales= 8.000000000000 8.000000000000 8.000000000000 bohr = 4.233417668720 4.233417668720 4.233417668720 angstroms prteigrs : about to open file t85o_DS3_EIG Fermi (or HOMO) energy (hartree) = -0.01752 Average Vxc (hartree)= -0.23528 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 4, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.42229 -0.21114 -0.13903 -0.01752 --- !EnergyTerms iteration_state : {dtset: 3, itime: 3, icycle: 1, } comment : Components of total free energy in Hartree kinetic : 3.81506406336899E+00 hartree : 2.13424684023685E+00 xc : -3.08939470843149E+00 Ewald energy : -3.04344492518935E+00 psp_core : 2.50284053249671E-02 local_psp : -7.22892101482706E+00 non_local_psp : 9.47253778180896E-01 total_energy : -6.44016756133619E+00 total_energy_eV : -1.75245871634239E+02 band_energy : -1.57996704433537E+00 ... rms coord change= 2.3493E-05 atom, delta coord (reduced): 1 0.000000000000 0.000000000000 0.000000000000 2 0.000000000000 0.000000000000 0.000090930067 3 0.000000000000 0.000000000000 0.000003219958 4 0.000000000000 0.000000000000 0.000000000000 5 0.000000000000 0.000000000000 0.000000000000 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -3.31266536E-04 sigma(3 2)= -1.24899330E-04 sigma(2 2)= -3.30016884E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -1.14785906E-04 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= 7.6109E+00 GPa] - sigma(1 1)= -9.74619632E+00 sigma(3 2)= -3.67466454E+00 - sigma(2 2)= -9.70943031E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= -3.37711738E+00 sigma(2 1)= 0.00000000E+00 == END DATASET(S) ============================================================== ================================================================================ -outvars: echo values of variables after computation -------- acell 8.0000000000E+00 8.0000000000E+00 8.0000000000E+00 Bohr amu 2.80855000E+01 1.00794000E+00 ecut 8.00000000E+00 Hartree etotal1 -6.4401675613E+00 etotal2 -6.4401675613E+00 etotal3 -6.4401675613E+00 fcart1 -7.4217500981E-03 -0.0000000000E+00 -1.3362250071E-02 6.4127365865E-07 -0.0000000000E+00 3.4650536839E-02 -1.3534175141E-05 -0.0000000000E+00 -6.1125317275E-03 3.7173214998E-03 5.2776936214E-03 -7.5878775204E-03 3.7173214998E-03 -5.2776936214E-03 -7.5878775204E-03 fcart2 -1.3362246465E-02 -7.4212356784E-03 -0.0000000000E+00 3.4650517093E-02 1.4908133400E-07 -0.0000000000E+00 -6.1125177430E-03 -1.3597834940E-05 -0.0000000000E+00 -7.5878764427E-03 3.7173422160E-03 5.2776915763E-03 -7.5878764427E-03 3.7173422160E-03 -5.2776915763E-03 fcart3 -0.0000000000E+00 -1.3362251327E-02 -7.4218847713E-03 -0.0000000000E+00 3.4650540615E-02 7.6610632060E-07 -0.0000000000E+00 -6.1125324157E-03 -1.3515109211E-05 5.2776948048E-03 -7.5878784364E-03 3.7173168871E-03 -5.2776948048E-03 -7.5878784364E-03 3.7173168871E-03 - fftalg 312 iatfix 1 4 5 iatfixx2 2 3 iatfixx3 2 3 iatfixy1 2 3 iatfixy3 2 3 iatfixz1 2 3 iatfixz2 2 3 intxc 1 ionmov 2 isecur -2 istwfk 2 jdtset 1 2 3 kptopt 0 P mkmem 1 natfix 3 natfixx1 0 natfixx2 2 natfixx3 2 natfixy1 2 natfixy2 0 natfixy3 2 natfixz1 2 natfixz2 2 natfixz3 0 natom 5 nband 4 ndtset 3 ngfft 24 24 24 nkpt 1 nline 5 nstep 25 nsym 2 ntime 3 ntypat 2 occ 2.000000 2.000000 2.000000 2.000000 optforces 1 spgroup 6 strten1 -1.1478551963E-04 -3.3126649362E-04 -3.3001683764E-04 0.0000000000E+00 -1.2489929039E-04 0.0000000000E+00 strten2 -3.3001673850E-04 -1.1478395763E-04 -3.3126636612E-04 0.0000000000E+00 0.0000000000E+00 -1.2489914344E-04 strten3 -3.3126653563E-04 -3.3001688415E-04 -1.1478590587E-04 -1.2489933005E-04 0.0000000000E+00 0.0000000000E+00 symrel1 1 0 0 0 1 0 0 0 1 1 0 0 0 -1 0 0 0 1 symrel2 1 0 0 0 1 0 0 0 1 1 0 0 0 1 0 0 0 -1 symrel3 1 0 0 0 1 0 0 0 1 -1 0 0 0 1 0 0 0 1 toldff 5.00000000E-06 tolmxf 1.00000000E-04 typat 1 2 2 2 2 xangst1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.4291637011E+00 0.0000000000E+00 0.0000000000E+00 -9.0487942386E-01 0.0000000000E+00 1.3229430215E+00 -7.9376581288E-01 1.0583544172E+00 6.8793037117E-01 -7.9376581288E-01 -1.0583544172E+00 6.8793037117E-01 xangst2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.4291648257E+00 0.0000000000E+00 1.3229430215E+00 -9.0487931985E-01 0.0000000000E+00 6.8793037117E-01 -7.9376581288E-01 1.0583544172E+00 6.8793037117E-01 -7.9376581288E-01 -1.0583544172E+00 xangst3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.4291634081E+00 0.0000000000E+00 1.3229430215E+00 -9.0487939526E-01 1.0583544172E+00 6.8793037117E-01 -7.9376581288E-01 -1.0583544172E+00 6.8793037117E-01 -7.9376581288E-01 xcart1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 2.7007279942E+00 0.0000000000E+00 0.0000000000E+00 -1.7099742944E+00 0.0000000000E+00 2.5000000000E+00 -1.5000000000E+00 2.0000000000E+00 1.3000000000E+00 -1.5000000000E+00 -2.0000000000E+00 1.3000000000E+00 xcart2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 2.7007301193E+00 0.0000000000E+00 2.5000000000E+00 -1.7099740978E+00 0.0000000000E+00 1.3000000000E+00 -1.5000000000E+00 2.0000000000E+00 1.3000000000E+00 -1.5000000000E+00 -2.0000000000E+00 xcart3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 2.7007274405E+00 0.0000000000E+00 2.5000000000E+00 -1.7099742403E+00 2.0000000000E+00 1.3000000000E+00 -1.5000000000E+00 -2.0000000000E+00 1.3000000000E+00 -1.5000000000E+00 xred1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 3.3759099928E-01 0.0000000000E+00 0.0000000000E+00 -2.1374678680E-01 0.0000000000E+00 3.1250000000E-01 -1.8750000000E-01 2.5000000000E-01 1.6250000000E-01 -1.8750000000E-01 -2.5000000000E-01 1.6250000000E-01 xred2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 3.3759126491E-01 0.0000000000E+00 3.1250000000E-01 -2.1374676223E-01 0.0000000000E+00 1.6250000000E-01 -1.8750000000E-01 2.5000000000E-01 1.6250000000E-01 -1.8750000000E-01 -2.5000000000E-01 xred3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 3.3759093007E-01 0.0000000000E+00 3.1250000000E-01 -2.1374678004E-01 2.5000000000E-01 1.6250000000E-01 -1.8750000000E-01 -2.5000000000E-01 1.6250000000E-01 -1.8750000000E-01 znucl 14.00000 1.00000 ================================================================================ - 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] 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= 3.2 wall= 3.4 ================================================================================ Calculation completed. .Delivered 57 WARNINGs and 25 COMMENTs to log file. +Overall time at end (sec) : cpu= 3.2 wall= 3.4