.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 12h07 ) - input file -> /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/TestBot_MPI1/v8_t29/t29.abi - output file -> t29.abo - root for input files -> t29i - root for output files -> t29o DATASET 1 : space group Pm (# 6); Bravais mP (primitive monocl.) ================================================================================ Values of the parameters that define the memory need for DATASET 1. intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1 lnmax = 1 mgfft = 32 mpssoang = 1 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 4 nspinor = 2 nsppol = 1 nsym = 2 n1xccc = 0 ntypat = 2 occopt = 1 xclevel = 1 - mband = 2 mffmem = 1 mkmem = 1 mpw = 783 nfft = 18432 nkpt = 1 ================================================================================ P This job should need less than 15.295 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.026 Mbytes ; DEN or POT disk file : 0.143 Mbytes. ================================================================================ DATASET 2 : space group Pm (# 6); Bravais mP (primitive monocl.) ================================================================================ Values of the parameters that define the memory need for DATASET 2. intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1 lnmax = 1 mgfft = 32 mpssoang = 1 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 4 nspinor = 2 nsppol = 1 nsym = 2 n1xccc = 0 ntypat = 2 occopt = 1 xclevel = 1 - mband = 2 mffmem = 1 mkmem = 1 mpw = 783 nfft = 18432 nkpt = 1 ================================================================================ P This job should need less than 15.295 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.026 Mbytes ; DEN or POT disk file : 0.143 Mbytes. ================================================================================ DATASET 3 : space group Pm (# 6); Bravais mP (primitive monocl.) ================================================================================ Values of the parameters that define the memory need for DATASET 3. intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1 lnmax = 1 mgfft = 32 mpssoang = 1 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 4 nspinor = 2 nsppol = 1 nsym = 2 n1xccc = 0 ntypat = 2 occopt = 1 xclevel = 1 - mband = 2 mffmem = 1 mkmem = 1 mpw = 783 nfft = 18432 nkpt = 1 ================================================================================ P This job should need less than 15.295 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.026 Mbytes ; DEN or POT disk file : 0.143 Mbytes. ================================================================================ DATASET 4 : space group Pm (# 6); Bravais mP (primitive monocl.) ================================================================================ Values of the parameters that define the memory need for DATASET 4. intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1 lnmax = 1 mgfft = 32 mpssoang = 1 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 4 nspinor = 2 nsppol = 1 nsym = 2 n1xccc = 0 ntypat = 2 occopt = 1 xclevel = 1 - mband = 2 mffmem = 1 mkmem = 1 mpw = 783 nfft = 18432 nkpt = 1 ================================================================================ P This job should need less than 15.295 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.026 Mbytes ; DEN or POT disk file : 0.143 Mbytes. ================================================================================ DATASET 5 : space group Pm (# 6); Bravais mP (primitive monocl.) ================================================================================ Values of the parameters that define the memory need for DATASET 5. intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1 lnmax = 1 mgfft = 32 mpssoang = 1 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 4 nspinor = 2 nsppol = 1 nsym = 2 n1xccc = 0 ntypat = 2 occopt = 1 xclevel = 1 - mband = 2 mffmem = 1 mkmem = 1 mpw = 783 nfft = 18432 nkpt = 1 ================================================================================ P This job should need less than 15.295 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.026 Mbytes ; DEN or POT disk file : 0.143 Mbytes. ================================================================================ DATASET 6 : space group Pm (# 6); Bravais mP (primitive monocl.) ================================================================================ Values of the parameters that define the memory need for DATASET 6. intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1 lnmax = 1 mgfft = 32 mpssoang = 1 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 4 nspinor = 2 nsppol = 1 nsym = 2 n1xccc = 0 ntypat = 2 occopt = 1 xclevel = 1 - mband = 2 mffmem = 1 mkmem = 1 mpw = 783 nfft = 18432 nkpt = 1 ================================================================================ P This job should need less than 15.295 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.026 Mbytes ; DEN or POT disk file : 0.143 Mbytes. ================================================================================ DATASET 7 : space group Pm (# 6); Bravais mP (primitive monocl.) ================================================================================ Values of the parameters that define the memory need for DATASET 7. intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1 lnmax = 1 mgfft = 32 mpssoang = 1 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 4 nspinor = 2 nsppol = 1 nsym = 2 n1xccc = 0 ntypat = 2 occopt = 1 xclevel = 1 - mband = 2 mffmem = 1 mkmem = 1 mpw = 783 nfft = 18432 nkpt = 1 ================================================================================ P This job should need less than 15.295 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.026 Mbytes ; DEN or POT disk file : 0.143 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 1.5000000000E+01 1.0000000000E+01 1.0000000000E+01 Bohr amu 1.00794000E+00 1.00794000E+00 chksymtnons 3 constraint_kind1 11 0 constraint_kind2 11 1 constraint_kind3 11 2 constraint_kind4 11 3 constraint_kind5 11 12 constraint_kind6 11 4 constraint_kind7 11 14 ecut 5.00000000E+00 Hartree - fftalg 312 istwfk 1 jdtset 1 2 3 4 5 6 7 kptopt 4 kptrlatt 1 0 0 0 1 0 0 0 1 kptrlen 1.00000000E+04 magcon_lambda 2.0000000000E+00 P mkmem 1 natom 2 nband 2 ndtset 7 ngfft 32 24 24 nkpt 1 nspden 4 nspinor 2 nstep 35 nsym 2 ntypat 2 occ 1.000000 1.000000 ratsm 5.00000000E-02 Bohr so_psp 0 0 spgroup 6 spinat 0.0000000000E+00 0.0000000000E+00 6.0000000000E-01 4.2426406871E-01 0.0000000000E+00 -4.2426406871E-01 symrel 1 0 0 0 1 0 0 0 1 1 0 0 0 -1 0 0 0 1 tolvrs 1.00000000E-10 typat 1 2 xangst -5.8209492945E-01 0.0000000000E+00 0.0000000000E+00 5.8209492945E-01 0.0000000000E+00 0.0000000000E+00 xcart -1.1000000000E+00 0.0000000000E+00 0.0000000000E+00 1.1000000000E+00 0.0000000000E+00 0.0000000000E+00 xred -7.3333333333E-02 0.0000000000E+00 0.0000000000E+00 7.3333333333E-02 0.0000000000E+00 0.0000000000E+00 znucl 1.00000 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. chkinp: Checking input parameters for consistency, jdtset= 4. chkinp: Checking input parameters for consistency, jdtset= 5. chkinp: Checking input parameters for consistency, jdtset= 6. chkinp: Checking input parameters for consistency, jdtset= 7. ================================================================================ == 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: 2, nsppol: 1, nspinor: 2, nspden: 4, mpw: 783, } cutoff_energies: {ecut: 5.0, pawecutdg: -1.0, } electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, } ... Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 15.0000000 0.0000000 0.0000000 G(1)= 0.0666667 0.0000000 0.0000000 R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000 R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000 Unit cell volume ucvol= 1.5000000E+03 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= 32 24 24 ecut(hartree)= 5.000 => boxcut(ratio)= 2.11938 --- 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/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 - 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 1.67948119E-01 ecore*ucvol(ha*bohr**3) -------------------------------------------------------------------------------- _setup2: Arith. and geom. avg. npw (full set) are 783.000 783.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 1, } solver: {iscf: 7, nstep: 35, nline: 4, wfoptalg: 0, } tolerances: {tolvrs: 1.00E-10, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -1.0387861694188 -1.039E+00 5.529E-03 7.534E+02 ETOT 2 -1.0155797451385 2.321E-02 2.474E-03 1.689E+02 ETOT 3 -0.98560908651497 2.997E-02 2.367E-04 3.694E+01 ETOT 4 -0.98058501170787 5.024E-03 1.113E-04 1.389E+01 ETOT 5 -0.97896573928299 1.619E-03 3.685E-05 1.976E+00 ETOT 6 -0.97910652804811 -1.408E-04 6.830E-06 1.227E+00 ETOT 7 -0.97917659070128 -7.006E-05 9.522E-06 5.650E-01 ETOT 8 -0.97920849750124 -3.191E-05 1.599E-06 2.674E-01 ETOT 9 -0.97925200045520 -4.350E-05 7.605E-06 4.995E-02 ETOT 10 -0.97927210112006 -2.010E-05 1.469E-06 1.025E-02 ETOT 11 -0.97928158946768 -9.488E-06 3.575E-07 4.908E-03 ETOT 12 -0.97928841311441 -6.824E-06 1.232E-07 3.734E-03 ETOT 13 -0.97929690889435 -8.496E-06 2.399E-07 2.496E-03 ETOT 14 -0.97930806593110 -1.116E-05 5.108E-07 1.246E-03 ETOT 15 -0.97931931428642 -1.125E-05 1.011E-06 4.329E-04 ETOT 16 -0.97932431259515 -4.998E-06 3.884E-07 2.043E-04 ETOT 17 -0.97932717240106 -2.860E-06 3.754E-07 1.255E-04 ETOT 18 -0.97932782261468 -6.502E-07 6.022E-08 7.568E-05 ETOT 19 -0.97932803800723 -2.154E-07 1.270E-08 5.018E-05 ETOT 20 -0.97932824921099 -2.112E-07 3.082E-08 2.978E-05 ETOT 21 -0.97932826191145 -1.270E-08 9.259E-10 2.062E-05 ETOT 22 -0.97932829364797 -3.174E-08 4.937E-09 4.905E-06 ETOT 23 -0.97932830520073 -1.155E-08 3.317E-09 1.665E-06 ETOT 24 -0.97932830553094 -3.302E-10 8.101E-11 3.347E-07 ETOT 25 -0.97932830543974 9.120E-11 3.399E-12 1.128E-07 ETOT 26 -0.97932830562975 -1.900E-10 7.321E-11 6.836E-08 ETOT 27 -0.97932830560385 2.589E-11 9.889E-12 2.614E-08 ETOT 28 -0.97932830563162 -2.777E-11 7.174E-12 7.489E-09 ETOT 29 -0.97932830563445 -2.821E-12 7.037E-13 1.760E-09 ETOT 30 -0.97932830563474 -2.899E-13 2.449E-14 2.839E-10 ETOT 31 -0.97932830563508 -3.433E-13 4.459E-14 1.246E-10 ETOT 32 -0.97932830563515 -6.750E-14 2.902E-15 4.718E-11 At SCF step 32 vres2 = 4.72E-11 < tolvrs= 1.00E-10 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 3.95931770E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 3.06284970E-05 sigma(3 1)= -5.18487183E-14 sigma(3 3)= 3.06284967E-05 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 1, } comment : Summary of ground state results lattice_vectors: - [ 15.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 10.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 10.0000000, ] lattice_lengths: [ 15.00000, 10.00000, 10.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 1.5000000E+03 convergence: {deltae: -6.750E-14, res2: 4.718E-11, residm: 2.902E-15, diffor: null, } etotal : -9.79328306E-01 entropy : 0.00000000E+00 fermie : -2.20059708E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ 3.95931770E-05, 0.00000000E+00, -5.18487183E-14, ] - [ 0.00000000E+00, 3.06284970E-05, 0.00000000E+00, ] - [ -5.18487183E-14, 0.00000000E+00, 3.06284967E-05, ] pressure_GPa: -9.8904E-01 xred : - [ -7.3333E-02, 0.0000E+00, 0.0000E+00, H] - [ 7.3333E-02, 0.0000E+00, 0.0000E+00, H] cartesian_forces: # hartree/bohr - [ 8.90534737E-03, -0.00000000E+00, -8.13938268E-11, ] - [ -8.90534737E-03, -0.00000000E+00, 8.13938268E-11, ] force_length_stats: {min: 8.90534737E-03, max: 8.90534737E-03, mean: 8.90534737E-03, } ... Integrated electronic and magnetization densities in atomic spheres: --------------------------------------------------------------------- Radius=ratsph(iatom), smearing ratsm= 0.0500. mag(i)=approximate local magnetic moment. Atom Radius Total density mag(x) mag(y) mag(z) Atomic charge 1 2.00000 1.000000 -0.000000 0.000000 0.600000 0.000000 2 2.00000 0.976182 0.000003 0.000000 -0.263185 0.023818 --------------------------------------------------------------------- Total magnetization (spheres) 0.000003 0.000000 0.336815 Total magnetization (exact) 0.000004 -0.000000 0.000000 Gradient with respect to target (=torque) (scalar + magnetic field): --------------------------------------------------------------------- Radius=ratsph(iatom), smearing ratsm= 0.0500. Atom Radius Torque T(x) T(y) T(z) 1 2.00000 -0.012210 0.000000 -0.000000 0.319903 2 2.00000 -0.000000 0.000000 0.000000 0.000000 --------------------------------------------------------------------- ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 18.922E-16; max= 29.021E-16 reduced coordinates (array xred) for 2 atoms -0.073333333333 0.000000000000 0.000000000000 0.073333333333 0.000000000000 0.000000000000 rms dE/dt= 1.6781E-01; max dE/dt= 0.0000E+00; dE/dt below (all hartree) 1 -0.391723084748 0.000000000000 -0.000000000330 2 -0.124562663623 0.000000000000 -0.000000001958 cartesian coordinates (angstrom) at end: 1 -0.58209492944900 0.00000000000000 0.00000000000000 2 0.58209492944900 0.00000000000000 0.00000000000000 cartesian forces (hartree/bohr) at end: 1 0.00890534737085 -0.00000000000000 -0.00000000008139 2 -0.00890534737085 -0.00000000000000 0.00000000008139 frms,max,avg= 5.1415047E-03 8.9053474E-03 1.721E-02 0.000E+00 1.144E-10 h/b cartesian forces (eV/Angstrom) at end: 1 0.45793133525239 -0.00000000000000 -0.00000000418544 2 -0.45793133525239 -0.00000000000000 0.00000000418544 frms,max,avg= 2.6438678E-01 4.5793134E-01 8.849E-01 0.000E+00 5.882E-09 e/A length scales= 15.000000000000 10.000000000000 10.000000000000 bohr = 7.937658128850 5.291772085900 5.291772085900 angstroms prteigrs : about to open file t29o_DS1_EIG Fermi (or HOMO) energy (hartree) = -0.22006 Average Vxc (hartree)= -0.06746 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.56706 -0.22006 --- !EnergyTerms iteration_state : {dtset: 1, } comment : Components of total free energy in Hartree kinetic : 8.38822327067616E-01 hartree : 5.59263617105062E-01 xc : -5.62889530544714E-01 Ewald energy : -1.22982450254038E-02 psp_core : 1.11965412936769E-04 local_psp : -1.80233843259823E+00 non_local_psp : 0.00000000000000E+00 total_energy : -9.79328305635147E-01 total_energy_eV : -2.66488784496014E+01 band_energy : -7.87122590482346E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 3.95931770E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 3.06284970E-05 sigma(3 1)= -5.18487183E-14 sigma(3 3)= 3.06284967E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -9.8904E-01 GPa] - sigma(1 1)= 1.16487129E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 9.01121341E-01 sigma(3 1)= -1.52544170E-09 - sigma(3 3)= 9.01121334E-01 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: 2, nkpt: 1, mband: 2, nsppol: 1, nspinor: 2, nspden: 4, mpw: 783, } cutoff_energies: {ecut: 5.0, pawecutdg: -1.0, } electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, } ... Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 15.0000000 0.0000000 0.0000000 G(1)= 0.0666667 0.0000000 0.0000000 R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000 R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000 Unit cell volume ucvol= 1.5000000E+03 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= 32 24 24 ecut(hartree)= 5.000 => boxcut(ratio)= 2.11938 -------------------------------------------------------------------------------- _setup2: Arith. and geom. avg. npw (full set) are 783.000 783.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 2, } solver: {iscf: 7, nstep: 35, nline: 4, wfoptalg: 0, } tolerances: {tolvrs: 1.00E-10, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -1.0253481092203 -1.025E+00 5.529E-03 1.314E+03 ETOT 2 -1.0631992176726 -3.785E-02 1.259E-06 8.493E+02 ETOT 3 -0.98737953925104 7.582E-02 3.861E-04 1.476E+02 ETOT 4 -0.96493897029104 2.244E-02 4.843E-04 8.719E+01 ETOT 5 -0.94981474281648 1.512E-02 1.768E-05 1.255E+01 ETOT 6 -0.94805332269420 1.761E-03 8.673E-05 6.947E+00 ETOT 7 -0.94739684707014 6.565E-04 7.328E-06 2.204E+00 ETOT 8 -0.94719611166866 2.007E-04 5.036E-06 6.489E-01 ETOT 9 -0.94719838504905 -2.273E-06 9.500E-08 4.527E-01 ETOT 10 -0.94718755498049 1.083E-05 2.132E-07 2.049E-01 ETOT 11 -0.94717964626423 7.909E-06 1.300E-06 2.161E-02 ETOT 12 -0.94718019289627 -5.466E-07 1.049E-08 4.886E-03 ETOT 13 -0.94717995771196 2.352E-07 2.321E-08 2.351E-03 ETOT 14 -0.94717987817160 7.954E-08 3.840E-09 1.991E-04 ETOT 15 -0.94717986961676 8.555E-09 6.646E-11 9.538E-05 ETOT 16 -0.94717987053619 -9.194E-10 1.607E-11 4.867E-05 ETOT 17 -0.94717986880752 1.729E-09 1.495E-12 1.196E-05 ETOT 18 -0.94717986860467 2.029E-10 8.755E-11 4.125E-06 ETOT 19 -0.94717986855586 4.881E-11 1.109E-11 1.411E-06 ETOT 20 -0.94717986856516 -9.300E-12 5.257E-14 8.861E-07 ETOT 21 -0.94717986856078 4.382E-12 2.456E-12 3.750E-07 ETOT 22 -0.94717986855762 3.154E-12 3.226E-12 8.896E-08 ETOT 23 -0.94717986855568 1.944E-12 1.078E-12 6.298E-09 ETOT 24 -0.94717986855547 2.051E-13 1.057E-15 2.067E-09 ETOT 25 -0.94717986855544 3.453E-14 7.471E-15 4.822E-10 ETOT 26 -0.94717986855543 6.772E-15 1.325E-15 2.309E-10 ETOT 27 -0.94717986855540 3.653E-14 1.715E-17 4.833E-11 At SCF step 27 vres2 = 4.83E-11 < tolvrs= 1.00E-10 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -6.64080395E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.49856823E-05 sigma(3 1)= -9.47147832E-14 sigma(3 3)= 1.49856822E-05 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 2, } comment : Summary of ground state results lattice_vectors: - [ 15.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 10.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 10.0000000, ] lattice_lengths: [ 15.00000, 10.00000, 10.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 1.5000000E+03 convergence: {deltae: 3.653E-14, res2: 4.833E-11, residm: 1.715E-17, diffor: null, } etotal : -9.47179869E-01 entropy : 0.00000000E+00 fermie : -3.43221352E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -6.64080395E-05, 0.00000000E+00, -9.47147832E-14, ] - [ 0.00000000E+00, 1.49856823E-05, 0.00000000E+00, ] - [ -9.47147832E-14, 0.00000000E+00, 1.49856822E-05, ] pressure_GPa: 3.5733E-01 xred : - [ -7.3333E-02, 0.0000E+00, 0.0000E+00, H] - [ 7.3333E-02, 0.0000E+00, 0.0000E+00, H] cartesian_forces: # hartree/bohr - [ -6.61198647E-02, -0.00000000E+00, 6.44155201E-11, ] - [ 6.61198647E-02, -0.00000000E+00, -6.44155201E-11, ] force_length_stats: {min: 6.61198647E-02, max: 6.61198647E-02, mean: 6.61198647E-02, } ... Integrated electronic and magnetization densities in atomic spheres: --------------------------------------------------------------------- Radius=ratsph(iatom), smearing ratsm= 0.0500. mag(i)=approximate local magnetic moment. Atom Radius Total density mag(x) mag(y) mag(z) Atomic charge 1 2.00000 1.000000 0.000000 -0.000000 0.600000 0.000000 2 2.00000 1.026598 0.424264 -0.000000 -0.424264 -0.026598 --------------------------------------------------------------------- Total magnetization (spheres) 0.424264 -0.000000 0.175736 Total magnetization (exact) 0.366397 -0.000000 0.150344 Gradient with respect to target (=torque) (scalar + magnetic field): --------------------------------------------------------------------- Radius=ratsph(iatom), smearing ratsm= 0.0500. Atom Radius Torque T(x) T(y) T(z) 1 2.00000 0.043815 -0.035551 -0.000000 0.247234 2 2.00000 -0.000000 0.146863 0.000000 -0.197140 --------------------------------------------------------------------- ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 15.305E-18; max= 17.150E-18 reduced coordinates (array xred) for 2 atoms -0.073333333333 0.000000000000 0.000000000000 0.073333333333 0.000000000000 0.000000000000 rms dE/dt= 5.7336E-01; max dE/dt= 9.4130E-01; dE/dt below (all hartree) 1 0.941299992006 0.000000000000 -0.000000000786 2 -1.042295948939 0.000000000000 0.000000000502 cartesian coordinates (angstrom) at end: 1 -0.58209492944900 0.00000000000000 0.00000000000000 2 0.58209492944900 0.00000000000000 0.00000000000000 cartesian forces (hartree/bohr) at end: 1 -0.06611986469817 -0.00000000000000 0.00000000006442 2 0.06611986469817 -0.00000000000000 -0.00000000006442 frms,max,avg= 3.8174322E-02 6.6119865E-02 3.367E-03 0.000E+00 1.421E-11 h/b cartesian forces (eV/Angstrom) at end: 1 -3.40001986077053 -0.00000000000000 0.00000000331238 2 3.40001986077053 -0.00000000000000 -0.00000000331238 frms,max,avg= 1.9630024E+00 3.4000199E+00 1.731E-01 0.000E+00 7.309E-10 e/A length scales= 15.000000000000 10.000000000000 10.000000000000 bohr = 7.937658128850 5.291772085900 5.291772085900 angstroms prteigrs : about to open file t29o_DS2_EIG Fermi (or HOMO) energy (hartree) = -0.34322 Average Vxc (hartree)= -0.05635 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.43966 -0.34322 --- !EnergyTerms iteration_state : {dtset: 2, } comment : Components of total free energy in Hartree kinetic : 9.61868236294433E-01 hartree : 5.92400347491100E-01 xc : -6.04425941293665E-01 Ewald energy : -1.22982450254038E-02 psp_core : 1.11965412936769E-04 local_psp : -1.88483622792577E+00 non_local_psp : 0.00000000000000E+00 total_energy : -9.47179868555396E-01 total_energy_eV : -2.57740749877252E+01 band_energy : -7.82880877510559E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -6.64080395E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.49856823E-05 sigma(3 1)= -9.47147832E-14 sigma(3 3)= 1.49856822E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= 3.5733E-01 GPa] - sigma(1 1)= -1.95379165E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 4.40893922E-01 sigma(3 1)= -2.78660466E-09 - sigma(3 3)= 4.40893918E-01 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 3 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 3, } dimensions: {natom: 2, nkpt: 1, mband: 2, nsppol: 1, nspinor: 2, nspden: 4, mpw: 783, } cutoff_energies: {ecut: 5.0, pawecutdg: -1.0, } electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, } ... Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 15.0000000 0.0000000 0.0000000 G(1)= 0.0666667 0.0000000 0.0000000 R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000 R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000 Unit cell volume ucvol= 1.5000000E+03 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= 32 24 24 ecut(hartree)= 5.000 => boxcut(ratio)= 2.11938 -------------------------------------------------------------------------------- _setup2: Arith. and geom. avg. npw (full set) are 783.000 783.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 3, } solver: {iscf: 7, nstep: 35, nline: 4, wfoptalg: 0, } tolerances: {tolvrs: 1.00E-10, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -1.0372074376644 -1.037E+00 5.529E-03 7.833E+02 ETOT 2 -1.0451704265790 -7.963E-03 1.156E-02 3.148E+03 ETOT 3 -1.0851088554452 -3.994E-02 4.755E-02 7.815E+02 ETOT 4 -1.0003181808829 8.479E-02 6.028E-03 4.271E+02 ETOT 5 -0.99090497229299 9.413E-03 7.168E-05 3.116E+02 ETOT 6 -0.98516983684796 5.735E-03 2.692E-03 4.694E+02 ETOT 7 -0.97939803618870 5.772E-03 5.122E-04 1.443E+01 ETOT 8 -0.98286498137056 -3.467E-03 3.039E-04 2.380E+02 ETOT 9 -0.97869438359729 4.171E-03 3.142E-04 6.907E+00 ETOT 10 -0.97926537638491 -5.710E-04 3.437E-05 2.722E+01 ETOT 11 -0.97877177674206 4.936E-04 2.679E-05 2.546E+00 ETOT 12 -0.97879173349258 -1.996E-05 1.046E-05 3.149E-01 ETOT 13 -0.97881664920973 -2.492E-05 4.133E-06 1.613E+00 ETOT 14 -0.97877576786670 4.088E-05 1.521E-06 1.453E-02 ETOT 15 -0.97878079317368 -5.025E-06 5.233E-07 1.868E-01 ETOT 16 -0.97877641047107 4.383E-06 2.101E-07 1.000E-03 ETOT 17 -0.97877674040590 -3.299E-07 1.436E-08 8.803E-03 ETOT 18 -0.97877654443323 1.960E-07 2.013E-08 5.924E-04 ETOT 19 -0.97877654530201 -8.688E-10 3.508E-09 2.956E-04 ETOT 20 -0.97877655754075 -1.224E-08 3.066E-09 7.946E-04 ETOT 21 -0.97877653968289 1.786E-08 9.283E-10 1.229E-05 ETOT 22 -0.97877654363877 -3.956E-09 1.987E-10 1.601E-04 ETOT 23 -0.97877654048875 3.150E-09 8.081E-11 2.683E-05 ETOT 24 -0.97877654041053 7.822E-11 2.703E-13 2.117E-05 ETOT 25 -0.97877654024069 1.698E-10 9.863E-13 1.343E-05 ETOT 26 -0.97877653992091 3.198E-10 1.786E-11 1.806E-08 ETOT 27 -0.97877653993841 -1.750E-11 1.856E-12 3.522E-07 ETOT 28 -0.97877653993071 7.699E-12 1.037E-12 5.139E-08 ETOT 29 -0.97877653993321 -2.495E-12 5.530E-13 1.359E-07 ETOT 30 -0.97877653993055 2.663E-12 3.896E-13 3.229E-08 ETOT 31 -0.97877653993009 4.572E-13 9.772E-14 3.547E-09 ETOT 32 -0.97877653993004 4.319E-14 1.287E-14 4.569E-10 ETOT 33 -0.97877653993005 -2.887E-15 6.302E-17 8.477E-10 ETOT 34 -0.97877653993007 -1.898E-14 5.701E-15 1.320E-09 ETOT 35 -0.97877653993004 3.009E-14 9.347E-16 2.009E-10 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 4.14391449E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 3.11706503E-05 sigma(3 1)= -4.61442775E-15 sigma(3 3)= 3.11706502E-05 sigma(2 1)= 0.00000000E+00 scprqt: WARNING - nstep= 35 was not enough SCF cycles to converge; potential residual= 2.009E-10 exceeds tolvrs= 1.000E-10 --- !ResultsGS iteration_state: {dtset: 3, } comment : Summary of ground state results lattice_vectors: - [ 15.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 10.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 10.0000000, ] lattice_lengths: [ 15.00000, 10.00000, 10.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 1.5000000E+03 convergence: {deltae: 3.009E-14, res2: 2.009E-10, residm: 9.347E-16, diffor: null, } etotal : -9.78776540E-01 entropy : 0.00000000E+00 fermie : -2.19677200E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ 4.14391449E-05, 0.00000000E+00, -4.61442775E-15, ] - [ 0.00000000E+00, 3.11706503E-05, 0.00000000E+00, ] - [ -4.61442775E-15, 0.00000000E+00, 3.11706502E-05, ] pressure_GPa: -1.0178E+00 xred : - [ -7.3333E-02, 0.0000E+00, 0.0000E+00, H] - [ 7.3333E-02, 0.0000E+00, 0.0000E+00, H] cartesian_forces: # hartree/bohr - [ 1.16584257E-02, -0.00000000E+00, -8.23411402E-12, ] - [ -1.16584257E-02, -0.00000000E+00, 8.23411402E-12, ] force_length_stats: {min: 1.16584257E-02, max: 1.16584257E-02, mean: 1.16584257E-02, } ... Integrated electronic and magnetization densities in atomic spheres: --------------------------------------------------------------------- Radius=ratsph(iatom), smearing ratsm= 0.0500. mag(i)=approximate local magnetic moment. Atom Radius Total density mag(x) mag(y) mag(z) Atomic charge 1 2.00000 1.000000 0.000000 0.000000 0.600000 0.000000 2 2.00000 0.976889 0.211646 0.000000 -0.211646 0.023111 --------------------------------------------------------------------- Total magnetization (spheres) 0.211646 0.000000 0.388354 Total magnetization (exact) 0.225415 -0.000000 0.066710 Gradient with respect to target (=torque) (scalar + magnetic field): --------------------------------------------------------------------- Radius=ratsph(iatom), smearing ratsm= 0.0500. Atom Radius Torque T(x) T(y) T(z) 1 2.00000 -0.008804 0.003407 0.000000 0.301800 2 2.00000 -0.000000 0.004829 0.000000 0.004829 --------------------------------------------------------------------- ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 76.198E-17; max= 93.474E-17 reduced coordinates (array xred) for 2 atoms -0.073333333333 0.000000000000 0.000000000000 0.073333333333 0.000000000000 0.000000000000 rms dE/dt= 1.6463E-01; max dE/dt= 0.0000E+00; dE/dt below (all hartree) 1 -0.400108288937 0.000000000000 -0.000000000091 2 -0.050355517165 0.000000000000 -0.000000000256 cartesian coordinates (angstrom) at end: 1 -0.58209492944900 0.00000000000000 0.00000000000000 2 0.58209492944900 0.00000000000000 0.00000000000000 cartesian forces (hartree/bohr) at end: 1 0.01165842572573 -0.00000000000000 -0.00000000000823 2 -0.01165842572573 -0.00000000000000 0.00000000000823 frms,max,avg= 6.7309952E-03 1.1658426E-02 1.502E-02 0.000E+00 1.737E-11 h/b cartesian forces (eV/Angstrom) at end: 1 0.59950030439026 -0.00000000000000 -0.00000000042342 2 -0.59950030439026 -0.00000000000000 0.00000000042342 frms,max,avg= 3.4612166E-01 5.9950030E-01 7.721E-01 0.000E+00 8.932E-10 e/A length scales= 15.000000000000 10.000000000000 10.000000000000 bohr = 7.937658128850 5.291772085900 5.291772085900 angstroms prteigrs : about to open file t29o_DS3_EIG Fermi (or HOMO) energy (hartree) = -0.21968 Average Vxc (hartree)= -0.06768 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.55262 -0.21968 --- !EnergyTerms iteration_state : {dtset: 3, } comment : Components of total free energy in Hartree kinetic : 8.37591342166614E-01 hartree : 5.58951059996730E-01 xc : -5.62033462921865E-01 Ewald energy : -1.22982450254038E-02 psp_core : 1.11965412936769E-04 local_psp : -1.80109918754700E+00 non_local_psp : 0.00000000000000E+00 total_energy : -9.78776539930037E-01 total_energy_eV : -2.66338641411988E+01 band_energy : -7.72299209214005E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 4.14391449E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 3.11706503E-05 sigma(3 1)= -4.61442775E-15 sigma(3 3)= 3.11706502E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -1.0178E+00 GPa] - sigma(1 1)= 1.21918153E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 9.17072038E-01 sigma(3 1)= -1.35761129E-10 - sigma(3 3)= 9.17072037E-01 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 4 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 4, } dimensions: {natom: 2, nkpt: 1, mband: 2, nsppol: 1, nspinor: 2, nspden: 4, mpw: 783, } cutoff_energies: {ecut: 5.0, pawecutdg: -1.0, } electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, } ... Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 15.0000000 0.0000000 0.0000000 G(1)= 0.0666667 0.0000000 0.0000000 R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000 R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000 Unit cell volume ucvol= 1.5000000E+03 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= 32 24 24 ecut(hartree)= 5.000 => boxcut(ratio)= 2.11938 -------------------------------------------------------------------------------- _setup2: Arith. and geom. avg. npw (full set) are 783.000 783.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 4, } solver: {iscf: 7, nstep: 35, nline: 4, wfoptalg: 0, } tolerances: {tolvrs: 1.00E-10, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -1.0269195558086 -1.027E+00 5.529E-03 1.195E+03 ETOT 2 -1.0190896205759 7.830E-03 1.237E-06 3.020E+02 ETOT 3 -0.96825485753398 5.083E-02 1.298E-04 7.448E+01 ETOT 4 -0.95563887968352 1.262E-02 1.074E-04 4.684E+01 ETOT 5 -0.94682130058634 8.818E-03 9.355E-06 9.191E+00 ETOT 6 -0.94695446547379 -1.332E-04 1.465E-05 5.761E+00 ETOT 7 -0.94850924010629 -1.555E-03 6.703E-05 3.659E+00 ETOT 8 -0.94939650535055 -8.873E-04 8.044E-07 3.063E+00 ETOT 9 -0.95273258915048 -3.336E-03 2.973E-05 3.111E+00 ETOT 10 -0.95883006258982 -6.097E-03 6.178E-05 3.883E+00 ETOT 11 -0.95335836653878 5.472E-03 1.904E-05 1.735E+00 ETOT 12 -0.95485793637126 -1.500E-03 1.226E-04 6.611E+00 ETOT 13 -0.95818137459330 -3.323E-03 2.079E-05 4.765E-01 ETOT 14 -0.95890913972756 -7.278E-04 1.568E-05 2.016E-01 ETOT 15 -0.95887072883944 3.841E-05 1.489E-06 3.780E-01 ETOT 16 -0.95890088414318 -3.016E-05 9.536E-07 1.276E-01 ETOT 17 -0.95889515160611 5.733E-06 5.075E-07 4.074E-02 ETOT 18 -0.95890862404328 -1.347E-05 2.289E-07 3.292E-02 ETOT 19 -0.95891270593574 -4.082E-06 1.009E-07 5.363E-03 ETOT 20 -0.95890768580985 5.020E-06 8.293E-08 5.603E-03 ETOT 21 -0.95891287952528 -5.194E-06 5.151E-08 1.144E-03 ETOT 22 -0.95891282702023 5.251E-08 6.328E-10 3.931E-04 ETOT 23 -0.95891282605260 9.676E-10 3.242E-10 7.197E-05 ETOT 24 -0.95891282321399 2.839E-09 4.779E-10 1.816E-05 ETOT 25 -0.95891282292391 2.901E-10 1.324E-11 3.241E-06 ETOT 26 -0.95891282286482 5.909E-11 2.002E-12 1.298E-06 ETOT 27 -0.95891282285385 1.096E-11 5.113E-13 4.123E-07 ETOT 28 -0.95891282284516 8.688E-12 1.706E-13 1.064E-07 ETOT 29 -0.95891282285408 -8.913E-12 1.254E-13 5.429E-08 ETOT 30 -0.95891282285724 -3.164E-12 1.425E-13 1.838E-08 ETOT 31 -0.95891282286204 -4.799E-12 3.621E-14 7.280E-09 ETOT 32 -0.95891282286524 -3.201E-12 2.926E-14 1.725E-09 ETOT 33 -0.95891282286602 -7.790E-13 3.687E-14 3.983E-10 ETOT 34 -0.95891282286610 -7.794E-14 2.578E-14 1.968E-10 ETOT 35 -0.95891282286611 -1.255E-14 5.574E-17 5.087E-11 At SCF step 35 vres2 = 5.09E-11 < tolvrs= 1.00E-10 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 3.04558666E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 2.63873669E-05 sigma(3 1)= -2.02432817E-14 sigma(3 3)= 2.63873669E-05 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 4, } comment : Summary of ground state results lattice_vectors: - [ 15.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 10.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 10.0000000, ] lattice_lengths: [ 15.00000, 10.00000, 10.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 1.5000000E+03 convergence: {deltae: -1.255E-14, res2: 5.087E-11, residm: 5.574E-17, diffor: null, } etotal : -9.58912823E-01 entropy : 0.00000000E+00 fermie : -2.54589884E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ 3.04558666E-06, 0.00000000E+00, -2.02432817E-14, ] - [ 0.00000000E+00, 2.63873669E-05, 0.00000000E+00, ] - [ -2.02432817E-14, 0.00000000E+00, 2.63873669E-05, ] pressure_GPa: -5.4743E-01 xred : - [ -7.3333E-02, 0.0000E+00, 0.0000E+00, H] - [ 7.3333E-02, 0.0000E+00, 0.0000E+00, H] cartesian_forces: # hartree/bohr - [ -6.05875233E-03, -0.00000000E+00, 1.38394591E-11, ] - [ 6.05875233E-03, -0.00000000E+00, -1.38394591E-11, ] force_length_stats: {min: 6.05875233E-03, max: 6.05875233E-03, mean: 6.05875233E-03, } ... Integrated electronic and magnetization densities in atomic spheres: --------------------------------------------------------------------- Radius=ratsph(iatom), smearing ratsm= 0.0500. mag(i)=approximate local magnetic moment. Atom Radius Total density mag(x) mag(y) mag(z) Atomic charge 1 2.00000 1.000000 -0.000000 -0.000000 0.600000 -0.000000 2 2.00000 1.009503 0.599982 -0.000000 -0.004662 -0.009503 --------------------------------------------------------------------- Total magnetization (spheres) 0.599982 -0.000000 0.595338 Total magnetization (exact) 0.502462 0.000000 0.496660 Gradient with respect to target (=torque) (scalar + magnetic field): --------------------------------------------------------------------- Radius=ratsph(iatom), smearing ratsm= 0.0500. Atom Radius Torque T(x) T(y) T(z) 1 2.00000 0.012322 0.000000 -0.000000 0.150226 2 2.00000 -0.000000 0.148379 -0.000000 -0.001153 --------------------------------------------------------------------- ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 52.765E-18; max= 55.736E-18 reduced coordinates (array xred) for 2 atoms -0.073333333333 0.000000000000 0.000000000000 0.073333333333 0.000000000000 0.000000000000 rms dE/dt= 5.3155E-02; max dE/dt= 7.6154E-02; dE/dt below (all hartree) 1 0.076153606703 0.000000000000 -0.000000000034 2 -0.105608963069 0.000000000000 0.000000000243 cartesian coordinates (angstrom) at end: 1 -0.58209492944900 0.00000000000000 0.00000000000000 2 0.58209492944900 0.00000000000000 0.00000000000000 cartesian forces (hartree/bohr) at end: 1 -0.00605875232573 -0.00000000000000 0.00000000001384 2 0.00605875232573 -0.00000000000000 -0.00000000001384 frms,max,avg= 3.4980223E-03 6.0587523E-03 9.818E-04 0.000E+00 -1.046E-11 h/b cartesian forces (eV/Angstrom) at end: 1 -0.31155354495952 -0.00000000000000 0.00000000071165 2 0.31155354495952 -0.00000000000000 -0.00000000071165 frms,max,avg= 1.7987552E-01 3.1155354E-01 5.049E-02 0.000E+00 -5.377E-10 e/A length scales= 15.000000000000 10.000000000000 10.000000000000 bohr = 7.937658128850 5.291772085900 5.291772085900 angstroms prteigrs : about to open file t29o_DS4_EIG Fermi (or HOMO) energy (hartree) = -0.25459 Average Vxc (hartree)= -0.06330 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.46532 -0.25459 --- !EnergyTerms iteration_state : {dtset: 4, } comment : Components of total free energy in Hartree kinetic : 8.99283810768338E-01 hartree : 5.75221039622682E-01 xc : -5.81102758991759E-01 Ewald energy : -1.22982450254038E-02 psp_core : 1.11965412936769E-04 local_psp : -1.84012865368098E+00 non_local_psp : 0.00000000000000E+00 total_energy : -9.58912822866111E-01 total_energy_eV : -2.60933449112859E+01 band_energy : -7.19912840127971E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 3.04558666E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 2.63873669E-05 sigma(3 1)= -2.02432817E-14 sigma(3 3)= 2.63873669E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -5.4743E-01 GPa] - sigma(1 1)= 8.96042380E-02 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 7.76343008E-01 sigma(3 1)= -5.95577810E-10 - sigma(3 3)= 7.76343008E-01 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 5 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 5, } dimensions: {natom: 2, nkpt: 1, mband: 2, nsppol: 1, nspinor: 2, nspden: 4, mpw: 783, } cutoff_energies: {ecut: 5.0, pawecutdg: -1.0, } electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, } ... Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 15.0000000 0.0000000 0.0000000 G(1)= 0.0666667 0.0000000 0.0000000 R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000 R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000 Unit cell volume ucvol= 1.5000000E+03 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= 32 24 24 ecut(hartree)= 5.000 => boxcut(ratio)= 2.11938 -------------------------------------------------------------------------------- _setup2: Arith. and geom. avg. npw (full set) are 783.000 783.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 5, } solver: {iscf: 7, nstep: 35, nline: 4, wfoptalg: 0, } tolerances: {tolvrs: 1.00E-10, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -1.0369665030023 -1.037E+00 5.529E-03 7.938E+02 ETOT 2 -1.0536563277920 -1.669E-02 1.294E-02 3.059E+03 ETOT 3 -1.0292368243862 2.442E-02 3.747E-02 2.519E+02 ETOT 4 -1.0231761645774 6.061E-03 8.446E-03 6.491E+02 ETOT 5 -0.99954759433020 2.363E-02 5.250E-05 4.354E+02 ETOT 6 -0.98150836215446 1.804E-02 4.582E-04 7.151E+01 ETOT 7 -0.98380763371166 -2.299E-03 5.712E-04 2.947E+02 ETOT 8 -0.97933374151692 4.474E-03 2.199E-04 1.012E+01 ETOT 9 -0.97907331915478 2.604E-04 2.857E-05 1.799E+01 ETOT 10 -0.97923670861518 -1.634E-04 5.150E-05 3.820E+01 ETOT 11 -0.97867027299615 5.664E-04 1.585E-05 1.101E+01 ETOT 12 -0.97854360901272 1.267E-04 3.058E-05 5.307E-01 ETOT 13 -0.97852681993116 1.679E-05 1.143E-06 1.390E-01 ETOT 14 -0.97852637576452 4.442E-07 1.281E-06 1.687E-01 ETOT 15 -0.97852403431845 2.341E-06 2.076E-07 1.542E-01 ETOT 16 -0.97852255516247 1.479E-06 2.004E-07 5.625E-03 ETOT 17 -0.97852253288542 2.228E-08 5.592E-08 9.081E-03 ETOT 18 -0.97852256395702 -3.107E-08 5.280E-08 7.224E-03 ETOT 19 -0.97852241741254 1.465E-07 2.002E-08 1.049E-03 ETOT 20 -0.97852244013730 -2.272E-08 8.431E-09 1.476E-03 ETOT 21 -0.97852241116906 2.897E-08 3.726E-09 1.201E-04 ETOT 22 -0.97852241128447 -1.154E-10 5.145E-10 3.144E-05 ETOT 23 -0.97852241066424 6.202E-10 8.047E-11 2.795E-06 ETOT 24 -0.97852241070148 -3.724E-11 1.451E-11 1.828E-06 ETOT 25 -0.97852241069724 4.239E-12 7.582E-14 2.274E-06 ETOT 26 -0.97852241068197 1.527E-11 9.603E-12 7.721E-07 ETOT 27 -0.97852241066321 1.876E-11 1.246E-12 1.130E-08 ETOT 28 -0.97852241066422 -1.006E-12 1.085E-14 1.091E-08 ETOT 29 -0.97852241066403 1.813E-13 1.255E-14 2.700E-09 ETOT 30 -0.97852241066409 -5.840E-14 2.368E-17 1.426E-09 ETOT 31 -0.97852241066408 1.232E-14 2.488E-16 6.534E-10 ETOT 32 -0.97852241066408 -2.665E-15 4.570E-16 1.177E-09 ETOT 33 -0.97852241066409 -4.330E-15 7.836E-16 1.677E-10 ETOT 34 -0.97852241066406 2.343E-14 8.602E-18 1.465E-10 ETOT 35 -0.97852241066408 -1.066E-14 2.247E-16 1.334E-12 At SCF step 35 vres2 = 1.33E-12 < tolvrs= 1.00E-10 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 4.56697582E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 2.90192139E-05 sigma(3 1)= -1.71727136E-14 sigma(3 3)= 2.90192139E-05 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 5, } comment : Summary of ground state results lattice_vectors: - [ 15.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 10.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 10.0000000, ] lattice_lengths: [ 15.00000, 10.00000, 10.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 1.5000000E+03 convergence: {deltae: -1.066E-14, res2: 1.334E-12, residm: 2.247E-16, diffor: null, } etotal : -9.78522411E-01 entropy : 0.00000000E+00 fermie : -2.27118969E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ 4.56697582E-05, 0.00000000E+00, -1.71727136E-14, ] - [ 0.00000000E+00, 2.90192139E-05, 0.00000000E+00, ] - [ -1.71727136E-14, 0.00000000E+00, 2.90192139E-05, ] pressure_GPa: -1.0171E+00 xred : - [ -7.3333E-02, 0.0000E+00, 0.0000E+00, H] - [ 7.3333E-02, 0.0000E+00, 0.0000E+00, H] cartesian_forces: # hartree/bohr - [ 1.80842154E-02, -0.00000000E+00, 1.07309947E-11, ] - [ -1.80842154E-02, -0.00000000E+00, -1.07309947E-11, ] force_length_stats: {min: 1.80842154E-02, max: 1.80842154E-02, mean: 1.80842154E-02, } ... Integrated electronic and magnetization densities in atomic spheres: --------------------------------------------------------------------- Radius=ratsph(iatom), smearing ratsm= 0.0500. mag(i)=approximate local magnetic moment. Atom Radius Total density mag(x) mag(y) mag(z) Atomic charge 1 2.00000 1.000000 -0.000000 -0.000000 0.600000 0.000000 2 2.00000 1.000000 0.218939 -0.000000 -0.218939 0.000000 --------------------------------------------------------------------- Total magnetization (spheres) 0.218939 -0.000000 0.381061 Total magnetization (exact) 0.230907 0.000000 0.069546 Gradient with respect to target (=torque) (scalar + magnetic field): --------------------------------------------------------------------- Radius=ratsph(iatom), smearing ratsm= 0.0500. Atom Radius Torque T(x) T(y) T(z) 1 2.00000 -0.009008 0.003409 0.000000 0.305306 2 2.00000 -0.022100 0.004672 0.000000 0.004672 --------------------------------------------------------------------- ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 20.447E-17; max= 22.466E-17 reduced coordinates (array xred) for 2 atoms -0.073333333333 0.000000000000 0.000000000000 0.073333333333 0.000000000000 0.000000000000 rms dE/dt= 2.1613E-01; max dE/dt= 1.3293E-02; dE/dt below (all hartree) 1 -0.529233076565 0.000000000000 -0.000000000026 2 0.013293384711 0.000000000000 0.000000000188 cartesian coordinates (angstrom) at end: 1 -0.58209492944900 0.00000000000000 0.00000000000000 2 0.58209492944900 0.00000000000000 0.00000000000000 cartesian forces (hartree/bohr) at end: 1 0.01808421537587 -0.00000000000000 0.00000000001073 2 -0.01808421537587 -0.00000000000000 -0.00000000001073 frms,max,avg= 1.0440927E-02 1.8084215E-02 1.720E-02 0.000E+00 -8.086E-12 h/b cartesian forces (eV/Angstrom) at end: 1 0.92992766583964 -0.00000000000000 0.00000000055181 2 -0.92992766583964 -0.00000000000000 -0.00000000055181 frms,max,avg= 5.3689399E-01 9.2992767E-01 8.844E-01 0.000E+00 -4.158E-10 e/A length scales= 15.000000000000 10.000000000000 10.000000000000 bohr = 7.937658128850 5.291772085900 5.291772085900 angstroms prteigrs : about to open file t29o_DS5_EIG Fermi (or HOMO) energy (hartree) = -0.22712 Average Vxc (hartree)= -0.06612 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.56084 -0.22712 --- !EnergyTerms iteration_state : {dtset: 5, } comment : Components of total free energy in Hartree kinetic : 8.52633442431791E-01 hartree : 5.69293711566416E-01 xc : -5.67839605580744E-01 Ewald energy : -1.22982450254038E-02 psp_core : 1.11965412936769E-04 local_psp : -1.82042368127849E+00 non_local_psp : 0.00000000000000E+00 total_energy : -9.78522410664075E-01 total_energy_eV : -2.66269489321927E+01 band_energy : -7.87954743394572E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 4.56697582E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 2.90192139E-05 sigma(3 1)= -1.71727136E-14 sigma(3 3)= 2.90192139E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -1.0171E+00 GPa] - sigma(1 1)= 1.34365045E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 8.53774605E-01 sigma(3 1)= -5.05238593E-10 - sigma(3 3)= 8.53774606E-01 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 6 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 6, } dimensions: {natom: 2, nkpt: 1, mband: 2, nsppol: 1, nspinor: 2, nspden: 4, mpw: 783, } cutoff_energies: {ecut: 5.0, pawecutdg: -1.0, } electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, } ... Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 15.0000000 0.0000000 0.0000000 G(1)= 0.0666667 0.0000000 0.0000000 R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000 R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000 Unit cell volume ucvol= 1.5000000E+03 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= 32 24 24 ecut(hartree)= 5.000 => boxcut(ratio)= 2.11938 -------------------------------------------------------------------------------- _setup2: Arith. and geom. avg. npw (full set) are 783.000 783.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 6, } solver: {iscf: 7, nstep: 35, nline: 4, wfoptalg: 0, } tolerances: {tolvrs: 1.00E-10, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -1.0369143816209 -1.037E+00 5.529E-03 7.779E+02 ETOT 2 -1.0361171254006 7.973E-04 5.702E-03 2.528E+03 ETOT 3 -0.93836595597035 9.775E-02 3.220E-03 1.974E+02 ETOT 4 -0.96955993326855 -3.119E-02 3.398E-03 6.507E+01 ETOT 5 -0.96398991146307 5.570E-03 3.226E-04 3.679E+01 ETOT 6 -0.97078508222842 -6.795E-03 1.237E-04 2.205E+01 ETOT 7 -0.97381235908832 -3.027E-03 1.379E-05 9.247E+00 ETOT 8 -0.97708648596683 -3.274E-03 6.398E-05 3.900E+00 ETOT 9 -0.97804691450136 -9.604E-04 8.292E-06 1.940E+00 ETOT 10 -0.97866514703091 -6.182E-04 3.953E-05 9.265E-01 ETOT 11 -0.97878461958231 -1.195E-04 1.128E-05 1.208E-01 ETOT 12 -0.97877951340716 5.106E-06 1.125E-07 5.640E-02 ETOT 13 -0.97878229693894 -2.784E-06 4.984E-07 2.191E-01 ETOT 14 -0.97877708553206 5.211E-06 2.750E-07 8.433E-03 ETOT 15 -0.97877695171456 1.338E-07 5.029E-08 2.210E-02 ETOT 16 -0.97877669829290 2.534E-07 5.976E-08 5.843E-03 ETOT 17 -0.97877655497382 1.433E-07 2.110E-08 3.795E-03 ETOT 18 -0.97877656346530 -8.491E-09 1.932E-08 1.408E-03 ETOT 19 -0.97877653963014 2.384E-08 4.085E-09 5.591E-05 ETOT 20 -0.97877653992527 -2.951E-10 4.038E-10 1.520E-05 ETOT 21 -0.97877654002868 -1.034E-10 1.172E-10 9.370E-06 ETOT 22 -0.97877653991051 1.182E-10 8.994E-12 3.115E-06 ETOT 23 -0.97877653997106 -6.055E-11 1.001E-11 1.152E-06 ETOT 24 -0.97877653992007 5.099E-11 1.578E-12 1.452E-07 ETOT 25 -0.97877653995133 -3.126E-11 1.339E-12 7.569E-07 ETOT 26 -0.97877653992849 2.284E-11 1.086E-12 2.417E-08 ETOT 27 -0.97877653993470 -6.213E-12 3.564E-13 1.506E-07 ETOT 28 -0.97877653992978 4.920E-12 2.074E-13 3.854E-09 ETOT 29 -0.97877653993089 -1.109E-12 4.894E-14 2.705E-08 ETOT 30 -0.97877653993017 7.155E-13 1.713E-14 4.591E-09 ETOT 31 -0.97877653993016 1.343E-14 2.929E-15 4.164E-09 ETOT 32 -0.97877653993005 1.102E-13 2.592E-15 3.913E-10 ETOT 33 -0.97877653993005 4.441E-15 5.341E-17 2.395E-10 ETOT 34 -0.97877653993003 1.876E-14 1.363E-16 1.983E-11 At SCF step 34 vres2 = 1.98E-11 < tolvrs= 1.00E-10 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 4.14391295E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 3.11706494E-05 sigma(3 1)= -2.07384214E-14 sigma(3 3)= 3.11706493E-05 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 6, } comment : Summary of ground state results lattice_vectors: - [ 15.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 10.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 10.0000000, ] lattice_lengths: [ 15.00000, 10.00000, 10.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 1.5000000E+03 convergence: {deltae: 1.876E-14, res2: 1.983E-11, residm: 1.363E-16, diffor: null, } etotal : -9.78776540E-01 entropy : 0.00000000E+00 fermie : -2.19677195E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ 4.14391295E-05, 0.00000000E+00, -2.07384214E-14, ] - [ 0.00000000E+00, 3.11706494E-05, 0.00000000E+00, ] - [ -2.07384214E-14, 0.00000000E+00, 3.11706493E-05, ] pressure_GPa: -1.0178E+00 xred : - [ -7.3333E-02, 0.0000E+00, 0.0000E+00, H] - [ 7.3333E-02, 0.0000E+00, 0.0000E+00, H] cartesian_forces: # hartree/bohr - [ 1.16584467E-02, -0.00000000E+00, -8.82492814E-12, ] - [ -1.16584467E-02, -0.00000000E+00, 8.82492814E-12, ] force_length_stats: {min: 1.16584467E-02, max: 1.16584467E-02, mean: 1.16584467E-02, } ... Integrated electronic and magnetization densities in atomic spheres: --------------------------------------------------------------------- Radius=ratsph(iatom), smearing ratsm= 0.0500. mag(i)=approximate local magnetic moment. Atom Radius Total density mag(x) mag(y) mag(z) Atomic charge 1 2.00000 1.000000 -0.000000 0.000000 0.600000 0.000000 2 2.00000 0.976889 0.211646 0.000000 -0.211646 0.023111 --------------------------------------------------------------------- Total magnetization (spheres) 0.211646 0.000000 0.388354 Total magnetization (exact) 0.225415 -0.000000 0.066710 Gradient with respect to target (=torque) (scalar + magnetic field): --------------------------------------------------------------------- Radius=ratsph(iatom), smearing ratsm= 0.0500. Atom Radius Torque T(x) T(y) T(z) 1 2.00000 -0.008804 0.003407 -0.000000 0.301800 2 2.00000 -0.000000 0.004829 0.000000 0.004829 --------------------------------------------------------------------- ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 98.243E-18; max= 13.632E-17 reduced coordinates (array xred) for 2 atoms -0.073333333333 0.000000000000 0.000000000000 0.073333333333 0.000000000000 0.000000000000 rms dE/dt= 1.6463E-01; max dE/dt= 0.0000E+00; dE/dt below (all hartree) 1 -0.400109305310 0.000000000000 -0.000000000071 2 -0.050355903469 0.000000000000 -0.000000000247 cartesian coordinates (angstrom) at end: 1 -0.58209492944900 0.00000000000000 0.00000000000000 2 0.58209492944900 0.00000000000000 0.00000000000000 cartesian forces (hartree/bohr) at end: 1 0.01165844672805 -0.00000000000000 -0.00000000000882 2 -0.01165844672805 -0.00000000000000 0.00000000000882 frms,max,avg= 6.7310074E-03 1.1658447E-02 1.502E-02 0.000E+00 1.590E-11 h/b cartesian forces (eV/Angstrom) at end: 1 0.59950138437273 -0.00000000000000 -0.00000000045380 2 -0.59950138437273 -0.00000000000000 0.00000000045380 frms,max,avg= 3.4612229E-01 5.9950138E-01 7.721E-01 0.000E+00 8.174E-10 e/A length scales= 15.000000000000 10.000000000000 10.000000000000 bohr = 7.937658128850 5.291772085900 5.291772085900 angstroms prteigrs : about to open file t29o_DS6_EIG Fermi (or HOMO) energy (hartree) = -0.21968 Average Vxc (hartree)= -0.06768 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.55262 -0.21968 --- !EnergyTerms iteration_state : {dtset: 6, } comment : Components of total free energy in Hartree kinetic : 8.37591336135940E-01 hartree : 5.58951065554294E-01 xc : -5.62033466548738E-01 Ewald energy : -1.22982450254038E-02 psp_core : 1.11965412936769E-04 local_psp : -1.80109919735732E+00 non_local_psp : 0.00000000000000E+00 total_energy : -9.78776539930028E-01 total_energy_eV : -2.66338641411986E+01 band_energy : -7.72299160971579E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 4.14391295E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 3.11706494E-05 sigma(3 1)= -2.07384214E-14 sigma(3 3)= 3.11706493E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -1.0178E+00 GPa] - sigma(1 1)= 1.21918108E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 9.17072012E-01 sigma(3 1)= -6.10145319E-10 - sigma(3 3)= 9.17072011E-01 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 7 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 7, } dimensions: {natom: 2, nkpt: 1, mband: 2, nsppol: 1, nspinor: 2, nspden: 4, mpw: 783, } cutoff_energies: {ecut: 5.0, pawecutdg: -1.0, } electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, } ... Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 15.0000000 0.0000000 0.0000000 G(1)= 0.0666667 0.0000000 0.0000000 R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000 R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000 Unit cell volume ucvol= 1.5000000E+03 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= 32 24 24 ecut(hartree)= 5.000 => boxcut(ratio)= 2.11938 -------------------------------------------------------------------------------- _setup2: Arith. and geom. avg. npw (full set) are 783.000 783.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 7, } solver: {iscf: 7, nstep: 35, nline: 4, wfoptalg: 0, } tolerances: {tolvrs: 1.00E-10, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -1.0366734469588 -1.037E+00 5.529E-03 7.883E+02 ETOT 2 -1.0441605359877 -7.487E-03 6.698E-03 2.539E+03 ETOT 3 -0.93364992905844 1.105E-01 4.068E-03 2.447E+02 ETOT 4 -0.97072367321509 -3.707E-02 3.125E-03 9.116E+01 ETOT 5 -0.96278282918577 7.941E-03 4.531E-04 4.368E+01 ETOT 6 -0.97044248964741 -7.660E-03 1.293E-04 2.233E+01 ETOT 7 -0.97397200827122 -3.530E-03 1.116E-05 1.080E+01 ETOT 8 -0.97457578034480 -6.038E-04 2.648E-06 8.759E+00 ETOT 9 -0.97678155693877 -2.206E-03 3.143E-05 3.387E+00 ETOT 10 -0.97806769715569 -1.286E-03 2.025E-05 1.795E+00 ETOT 11 -0.97859048638635 -5.228E-04 6.771E-05 5.756E-01 ETOT 12 -0.97852964170047 6.084E-05 7.379E-07 7.394E-02 ETOT 13 -0.97852349402067 6.148E-06 6.007E-07 2.392E-02 ETOT 14 -0.97852275204169 7.420E-07 3.261E-08 1.167E-02 ETOT 15 -0.97852235651109 3.955E-07 1.615E-08 8.793E-03 ETOT 16 -0.97852257488726 -2.184E-07 6.474E-09 5.107E-03 ETOT 17 -0.97852242318393 1.517E-07 4.903E-09 1.750E-03 ETOT 18 -0.97852242622128 -3.037E-09 6.075E-09 5.312E-04 ETOT 19 -0.97852240866245 1.756E-08 7.294E-10 4.873E-05 ETOT 20 -0.97852241280469 -4.142E-09 1.453E-10 6.081E-05 ETOT 21 -0.97852241123169 1.573E-09 2.547E-10 2.480E-05 ETOT 22 -0.97852241076421 4.675E-10 9.918E-11 4.830E-06 ETOT 23 -0.97852241077649 -1.228E-11 3.675E-11 7.779E-06 ETOT 24 -0.97852241069970 7.678E-11 1.547E-11 1.123E-06 ETOT 25 -0.97852241065614 4.356E-11 3.453E-12 5.572E-07 ETOT 26 -0.97852241068568 -2.954E-11 3.185E-12 6.221E-07 ETOT 27 -0.97852241066844 1.725E-11 2.406E-13 1.794E-07 ETOT 28 -0.97852241066870 -2.685E-13 5.005E-14 1.703E-07 ETOT 29 -0.97852241066510 3.605E-12 3.372E-14 4.942E-08 ETOT 30 -0.97852241066452 5.750E-13 6.255E-15 2.273E-08 ETOT 31 -0.97852241066441 1.144E-13 7.253E-14 1.163E-08 ETOT 32 -0.97852241066407 3.366E-13 2.788E-14 1.720E-09 ETOT 33 -0.97852241066432 -2.430E-13 2.480E-14 9.650E-09 ETOT 34 -0.97852241066406 2.551E-13 1.397E-14 2.715E-10 ETOT 35 -0.97852241066410 -4.030E-14 3.879E-15 8.315E-10 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 4.56697534E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 2.90192124E-05 sigma(3 1)= -3.45853800E-15 sigma(3 3)= 2.90192123E-05 sigma(2 1)= 0.00000000E+00 scprqt: WARNING - nstep= 35 was not enough SCF cycles to converge; potential residual= 8.315E-10 exceeds tolvrs= 1.000E-10 --- !ResultsGS iteration_state: {dtset: 7, } comment : Summary of ground state results lattice_vectors: - [ 15.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 10.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 10.0000000, ] lattice_lengths: [ 15.00000, 10.00000, 10.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 1.5000000E+03 convergence: {deltae: -4.030E-14, res2: 8.315E-10, residm: 3.879E-15, diffor: null, } etotal : -9.78522411E-01 entropy : 0.00000000E+00 fermie : -2.27118952E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ 4.56697534E-05, 0.00000000E+00, -3.45853800E-15, ] - [ 0.00000000E+00, 2.90192124E-05, 0.00000000E+00, ] - [ -3.45853800E-15, 0.00000000E+00, 2.90192123E-05, ] pressure_GPa: -1.0171E+00 xred : - [ -7.3333E-02, 0.0000E+00, 0.0000E+00, H] - [ 7.3333E-02, 0.0000E+00, 0.0000E+00, H] cartesian_forces: # hartree/bohr - [ 1.80841629E-02, -0.00000000E+00, -3.30183405E-11, ] - [ -1.80841629E-02, -0.00000000E+00, 3.30183405E-11, ] force_length_stats: {min: 1.80841629E-02, max: 1.80841629E-02, mean: 1.80841629E-02, } ... Integrated electronic and magnetization densities in atomic spheres: --------------------------------------------------------------------- Radius=ratsph(iatom), smearing ratsm= 0.0500. mag(i)=approximate local magnetic moment. Atom Radius Total density mag(x) mag(y) mag(z) Atomic charge 1 2.00000 1.000000 0.000000 0.000000 0.600000 -0.000000 2 2.00000 1.000000 0.218939 0.000000 -0.218939 0.000000 --------------------------------------------------------------------- Total magnetization (spheres) 0.218939 0.000000 0.381061 Total magnetization (exact) 0.230908 -0.000000 0.069547 Gradient with respect to target (=torque) (scalar + magnetic field): --------------------------------------------------------------------- Radius=ratsph(iatom), smearing ratsm= 0.0500. Atom Radius Torque T(x) T(y) T(z) 1 2.00000 -0.009008 0.003409 -0.000000 0.305306 2 2.00000 -0.022100 0.004672 0.000000 0.004672 --------------------------------------------------------------------- ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 31.187E-16; max= 38.794E-16 reduced coordinates (array xred) for 2 atoms -0.073333333333 0.000000000000 0.000000000000 0.073333333333 0.000000000000 0.000000000000 rms dE/dt= 2.1613E-01; max dE/dt= 1.3294E-02; dE/dt below (all hartree) 1 -0.529231190738 0.000000000000 -0.000000000329 2 0.013293695844 0.000000000000 -0.000000000989 cartesian coordinates (angstrom) at end: 1 -0.58209492944900 0.00000000000000 0.00000000000000 2 0.58209492944900 0.00000000000000 0.00000000000000 cartesian forces (hartree/bohr) at end: 1 0.01808416288605 -0.00000000000000 -0.00000000003302 2 -0.01808416288605 -0.00000000000000 0.00000000003302 frms,max,avg= 1.0440896E-02 1.8084163E-02 1.720E-02 0.000E+00 6.590E-11 h/b cartesian forces (eV/Angstrom) at end: 1 0.92992496670520 -0.00000000000000 -0.00000000169787 2 -0.92992496670520 -0.00000000000000 0.00000000169787 frms,max,avg= 5.3689243E-01 9.2992497E-01 8.844E-01 0.000E+00 3.389E-09 e/A length scales= 15.000000000000 10.000000000000 10.000000000000 bohr = 7.937658128850 5.291772085900 5.291772085900 angstroms prteigrs : about to open file t29o_DS7_EIG Fermi (or HOMO) energy (hartree) = -0.22712 Average Vxc (hartree)= -0.06612 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.56084 -0.22712 --- !EnergyTerms iteration_state : {dtset: 7, } comment : Components of total free energy in Hartree kinetic : 8.52633495605451E-01 hartree : 5.69293714554317E-01 xc : -5.67839614604858E-01 Ewald energy : -1.22982450254038E-02 psp_core : 1.11965412936769E-04 local_psp : -1.82042369461040E+00 non_local_psp : 0.00000000000000E+00 total_energy : -9.78522410664101E-01 total_energy_eV : -2.66269489321934E+01 band_energy : -7.87954812923437E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 4.56697534E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 2.90192124E-05 sigma(3 1)= -3.45853800E-15 sigma(3 3)= 2.90192123E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -1.0171E+00 GPa] - sigma(1 1)= 1.34365031E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 8.53774561E-01 sigma(3 1)= -1.01753684E-10 - sigma(3 3)= 8.53774558E-01 sigma(2 1)= 0.00000000E+00 == END DATASET(S) ============================================================== ================================================================================ -outvars: echo values of variables after computation -------- acell 1.5000000000E+01 1.0000000000E+01 1.0000000000E+01 Bohr amu 1.00794000E+00 1.00794000E+00 chksymtnons 3 constraint_kind1 11 0 constraint_kind2 11 1 constraint_kind3 11 2 constraint_kind4 11 3 constraint_kind5 11 12 constraint_kind6 11 4 constraint_kind7 11 14 ecut 5.00000000E+00 Hartree etotal1 -9.7932830564E-01 etotal2 -9.4717986856E-01 etotal3 -9.7877653993E-01 etotal4 -9.5891282287E-01 etotal5 -9.7852241066E-01 etotal6 -9.7877653993E-01 etotal7 -9.7852241066E-01 fcart1 8.9053473708E-03 -0.0000000000E+00 -8.1393826846E-11 -8.9053473708E-03 -0.0000000000E+00 8.1393826846E-11 fcart2 -6.6119864698E-02 -0.0000000000E+00 6.4415520056E-11 6.6119864698E-02 -0.0000000000E+00 -6.4415520056E-11 fcart3 1.1658425726E-02 -0.0000000000E+00 -8.2341140187E-12 -1.1658425726E-02 -0.0000000000E+00 8.2341140187E-12 fcart4 -6.0587523257E-03 -0.0000000000E+00 1.3839459082E-11 6.0587523257E-03 -0.0000000000E+00 -1.3839459082E-11 fcart5 1.8084215376E-02 -0.0000000000E+00 1.0730994695E-11 -1.8084215376E-02 -0.0000000000E+00 -1.0730994695E-11 fcart6 1.1658446728E-02 -0.0000000000E+00 -8.8249281379E-12 -1.1658446728E-02 -0.0000000000E+00 8.8249281379E-12 fcart7 1.8084162886E-02 -0.0000000000E+00 -3.3018340479E-11 -1.8084162886E-02 -0.0000000000E+00 3.3018340479E-11 - fftalg 312 grchrg1 -1.2209558895E-02 -0.0000000000E+00 grchrg2 4.3814801817E-02 -0.0000000000E+00 grchrg3 -8.8037992265E-03 -0.0000000000E+00 grchrg4 1.2322337318E-02 -0.0000000000E+00 grchrg5 -9.0078196167E-03 -2.2099791065E-02 grchrg6 -8.8037574115E-03 -0.0000000000E+00 grchrg7 -9.0078554273E-03 -2.2099815647E-02 grspin1 1.5307092982E-08 -4.6843716504E-20 3.1990328939E-01 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 grspin2 -3.5551430400E-02 -1.5146264887E-20 2.4723432106E-01 1.4686282825E-01 1.1779401212E-20 -1.9714013019E-01 grspin3 3.4067800765E-03 1.2971517875E-20 3.0180000180E-01 4.8289963852E-03 3.3241541282E-20 4.8289963852E-03 grspin4 2.2547997865E-08 -5.2501158377E-20 1.5022634691E-01 1.4837914320E-01 -2.9287884147E-25 -1.1527897560E-03 grspin5 3.4092926915E-03 1.8695277826E-20 3.0530613823E-01 4.6715619946E-03 4.0063388383E-20 4.6715619946E-03 grspin6 3.4067805219E-03 -5.7356164276E-21 3.0180001315E-01 4.8289671973E-03 2.8128923489E-20 4.8289650598E-03 grspin7 3.4093174122E-03 -2.2561185668E-20 3.0530616973E-01 4.6715867931E-03 2.2504494742E-20 4.6716014715E-03 istwfk 1 jdtset 1 2 3 4 5 6 7 kptopt 4 kptrlatt 1 0 0 0 1 0 0 0 1 kptrlen 1.00000000E+04 magcon_lambda 2.0000000000E+00 P mkmem 1 natom 2 nband 2 ndtset 7 ngfft 32 24 24 nkpt 1 nspden 4 nspinor 2 nstep 35 nsym 2 ntypat 2 occ 1.000000 1.000000 ratsm 5.00000000E-02 Bohr so_psp 0 0 spgroup 6 spinat 0.0000000000E+00 0.0000000000E+00 6.0000000000E-01 4.2426406871E-01 0.0000000000E+00 -4.2426406871E-01 strten1 3.9593177025E-05 3.0628496993E-05 3.0628496743E-05 0.0000000000E+00 -5.1848718263E-14 0.0000000000E+00 strten2 -6.6408039519E-05 1.4985682331E-05 1.4985682196E-05 0.0000000000E+00 -9.4714783159E-14 0.0000000000E+00 strten3 4.1439144946E-05 3.1170650253E-05 3.1170650216E-05 0.0000000000E+00 -4.6144277454E-15 0.0000000000E+00 strten4 3.0455866590E-06 2.6387366935E-05 2.6387366930E-05 0.0000000000E+00 -2.0243281720E-14 0.0000000000E+00 strten5 4.5669758239E-05 2.9019213870E-05 2.9019213896E-05 0.0000000000E+00 -1.7172713627E-14 0.0000000000E+00 strten6 4.1439129475E-05 3.1170649389E-05 3.1170649343E-05 0.0000000000E+00 -2.0738421380E-14 0.0000000000E+00 strten7 4.5669753426E-05 2.9019212393E-05 2.9019212266E-05 0.0000000000E+00 -3.4585379970E-15 0.0000000000E+00 symrel 1 0 0 0 1 0 0 0 1 1 0 0 0 -1 0 0 0 1 tolvrs 1.00000000E-10 typat 1 2 xangst -5.8209492945E-01 0.0000000000E+00 0.0000000000E+00 5.8209492945E-01 0.0000000000E+00 0.0000000000E+00 xcart -1.1000000000E+00 0.0000000000E+00 0.0000000000E+00 1.1000000000E+00 0.0000000000E+00 0.0000000000E+00 xred -7.3333333333E-02 0.0000000000E+00 0.0000000000E+00 7.3333333333E-02 0.0000000000E+00 0.0000000000E+00 znucl 1.00000 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= 11.0 wall= 11.3 ================================================================================ Calculation completed. .Delivered 242 WARNINGs and 43 COMMENTs to log file. +Overall time at end (sec) : cpu= 11.0 wall= 11.3