.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_t32/t32.abi - output file -> t32.abo - root for input files -> t32i - root for output files -> t32o - inpspheads : Reading pseudopotential header in XML form from - /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/Psps_for_tests/Si_KJ_mod.xml DATASET 1 : space group Fd -3 m (#227); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 1. intxc = 0 ionmov = 0 iscf = 17 lmnmax = 8 lnmax = 4 mgfft = 30 mpssoang = 2 mqgrid = 3001 natom = 2 nloc_mem = 2 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 1 ntypat = 1 occopt = 7 xclevel = 1 - mband = 8 mffmem = 1 mkmem = 4 mpw = 1149 nfft = 27000 nkpt = 4 PAW method is used; the additional fine FFT grid is defined by: mgfftf= 36 nfftf = 46656 ================================================================================ P This job should need less than 14.636 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.563 Mbytes ; DEN or POT disk file : 0.358 Mbytes. ================================================================================ DATASET 2 : space group Fd -3 m (#227); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 2. intxc = 0 ionmov = 0 iscf = 17 lmnmax = 8 lnmax = 4 mgfft = 30 mpssoang = 2 mqgrid = 3001 natom = 2 nloc_mem = 2 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 1 ntypat = 1 occopt = 7 xclevel = 1 - mband = 8 mffmem = 1 mkmem = 4 mpw = 1149 nfft = 27000 nkpt = 4 PAW method is used; the additional fine FFT grid is defined by: mgfftf= 36 nfftf = 46656 ================================================================================ P This job should need less than 14.636 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.563 Mbytes ; DEN or POT disk file : 0.358 Mbytes. ================================================================================ -------------------------------------------------------------------------------- ------------- Echo of variables that govern the present computation ------------ -------------------------------------------------------------------------------- - - outvars: echo of selected default values - iomode0 = 0 , fftalg0 =312 , wfoptalg0 = 10 - - outvars: echo of global parameters not present in the input file - max_nthreads = 0 - -outvars: echo values of preprocessed input variables -------- acell 1.0217000000E+01 1.0217000000E+01 1.0217000000E+01 Bohr amu 2.80855000E+01 diemac 1.20000000E+01 ecut 2.00000000E+01 Hartree - fftalg 312 istwfk 2 0 0 0 ixc 7 jdtset 1 2 kpt 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.33333333E-01 0.00000000E+00 0.00000000E+00 3.33333333E-01 3.33333333E-01 0.00000000E+00 -3.33333333E-01 3.33333333E-01 0.00000000E+00 kptrlatt 3 0 0 0 3 0 0 0 3 kptrlen 2.16735300E+01 ldaminushalf1 0 ldaminushalf2 1 P mkmem 4 natom 2 nband 8 ndtset 2 ngfft 30 30 30 ngfftdg 36 36 36 nkpt 4 nstep 50 nsym 48 ntypat 1 occ 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 0.000000 0.000000 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 0.000000 0.000000 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 0.000000 0.000000 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 0.000000 0.000000 occopt 7 pawecutdg 3.00000000E+01 Hartree prtvol 2 rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 spgroup 227 symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1 0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0 -1 0 0 -1 0 1 -1 1 0 1 0 0 1 0 -1 1 -1 0 0 1 -1 1 0 -1 0 0 -1 0 -1 1 -1 0 1 0 0 1 -1 0 0 -1 1 0 -1 0 1 1 0 0 1 -1 0 1 0 -1 0 -1 1 1 -1 0 0 -1 0 0 1 -1 -1 1 0 0 1 0 1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0 0 1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1 -1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1 0 0 0 -1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1 1 0 -1 0 0 -1 0 1 -1 -1 0 1 0 0 1 0 -1 1 0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0 1 0 -1 0 1 -1 0 0 -1 -1 0 1 0 -1 1 0 0 1 0 -1 0 0 -1 1 1 -1 0 0 1 0 0 1 -1 -1 1 0 -1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1 0 0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1 0 0 -1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1 1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1 0 0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0 -1 1 0 -1 0 0 -1 0 1 1 -1 0 1 0 0 1 0 -1 0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0 1 -1 0 0 -1 0 0 -1 1 -1 1 0 0 1 0 0 1 -1 0 0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0 0 tnons 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 toldfe 1.00000000E-07 Hartree tsmear 5.00000000E-03 Hartree typat 1 1 useylm 1 wtk 0.03704 0.29630 0.22222 0.44444 xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.3516508850E+00 1.3516508850E+00 1.3516508850E+00 xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 2.5542500000E+00 2.5542500000E+00 2.5542500000E+00 xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 2.5000000000E-01 2.5000000000E-01 2.5000000000E-01 znucl 14.00000 ================================================================================ chkinp: Checking input parameters for consistency, jdtset= 1. chkinp: Checking input parameters for consistency, jdtset= 2. ================================================================================ == DATASET 1 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 1, } dimensions: {natom: 2, nkpt: 4, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 1149, } cutoff_energies: {ecut: 20.0, pawecutdg: 30.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 5.00000000E-03, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, } ... Exchange-correlation functional for the present dataset will be: LDA: Perdew-Wang 92 LSD fit to Ceperley-Alder data - ixc=7 Citation for XC functional: J.P.Perdew and Y.Wang, PRB 45, 13244 (1992) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761 R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761 R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761 Unit cell volume ucvol= 2.6663072E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees Coarse grid specifications (used for wave-functions): getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 30 ecut(hartree)= 20.000 => boxcut(ratio)= 2.06497 Fine grid specifications (used for densities): getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 36 36 36 ecut(hartree)= 30.000 => boxcut(ratio)= 2.02101 --- Pseudopotential description ------------------------------------------------ - pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/Psps_for_tests/Si_KJ_mod.xml - pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/Psps_for_tests/Si_KJ_mod.xml - pspatm : Reading pseudopotential header in XML form from /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/Psps_for_tests/Si_KJ_mod.xml Pseudopotential format is: paw10 basis_size (lnmax)= 4 (lmn_size= 8), orbitals= 0 0 1 1 Spheres core radius: rc_sph= 1.90944987 1 radial meshes are used: - mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size=2001 , AA= 0.43309E-03 BB= 0.60633E-02 Shapefunction is BESSEL type: shapef(r,l)=aa(1,l)*jl(q(1,l)*r)+aa(2,l)*jl(q(2,l)*r) Radius for shape functions = 1.60149249 mmax= 2001 Radial grid used for partial waves is grid 1 Radial grid used for projectors is grid 1 Radial grid used for (t)core density is grid 1 Radial grid used for Vloc is grid 1 Radial grid used for LDA-1/2 potential is grid 1 Radial grid used for pseudo valence density is grid 1 Mesh size for Vloc has been set to 1772 to avoid numerical noise. Compensation charge density is taken into account in XC energy/potential pspatm: atomic psp has been read and splines computed 6.12287197E+01 ecore*ucvol(ha*bohr**3) -------------------------------------------------------------------------------- P newkpt: treating 8 bands with npw= 570 for ikpt= 1 by node 0 P newkpt: treating 8 bands with npw= 1149 for ikpt= 2 by node 0 P newkpt: treating 8 bands with npw= 1118 for ikpt= 3 by node 0 P newkpt: treating 8 bands with npw= 1141 for ikpt= 4 by node 0 _setup2: Arith. and geom. avg. npw (full set) are 1138.185 1138.128 ================================================================================ --- !BeginCycle iteration_state: {dtset: 1, } solver: {iscf: 17, nstep: 50, nline: 4, wfoptalg: 10, } tolerances: {toldfe: 1.00E-07, } ... iter Etot(hartree) deltaE(h) residm nres2 ETOT 1 -8.0160719740854 -8.016E+00 1.793E-02 2.910E+00 ETOT 2 -8.0178415020067 -1.770E-03 1.009E-03 3.923E-01 ETOT 3 -8.0159641994665 1.877E-03 2.025E-04 6.705E-03 ETOT 4 -8.0160057425403 -4.154E-05 1.929E-04 1.452E-03 ETOT 5 -8.0160152004112 -9.458E-06 4.859E-04 1.375E-05 ETOT 6 -8.0160152536511 -5.324E-08 3.818E-04 2.345E-06 ETOT 7 -8.0160152870266 -3.338E-08 3.592E-04 1.230E-08 At SCF step 7, etot is converged : for the second time, diff in etot= 3.338E-08 < toldfe= 1.000E-07 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -5.77558907E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -5.77558907E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -5.77558907E-05 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 1, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.1085000, 5.1085000, ] - [ 5.1085000, 0.0000000, 5.1085000, ] - [ 5.1085000, 5.1085000, 0.0000000, ] lattice_lengths: [ 7.22451, 7.22451, 7.22451, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.6663072E+02 convergence: {deltae: -3.338E-08, res2: 1.230E-08, residm: 3.592E-04, diffor: null, } etotal : -8.01601529E+00 entropy : 0.00000000E+00 fermie : 2.13646666E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -5.77558907E-05, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, -5.77558907E-05, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, -5.77558907E-05, ] pressure_GPa: 1.6992E+00 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Si] - [ 2.5000E-01, 2.5000E-01, 2.5000E-01, Si] cartesian_forces: # hartree/bohr - [ 1.31772792E-29, -1.31772792E-29, -2.63545583E-29, ] - [ -1.31772792E-29, 1.31772792E-29, 2.63545583E-29, ] force_length_stats: {min: 3.22776101E-29, max: 3.22776101E-29, mean: 3.22776101E-29, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90945 1.57659678 2 1.90945 1.57659678 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = -0.183796722281063 Compensation charge over fine fft grid = -0.183848644082811 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.47141 73.50700 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 73.50700 ********* 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.13266 0.00000 0.00000 -1.06755 0.00000 0.00000 0.00000 0.00000 0.00000 0.13266 0.00000 0.00000 -1.06755 0.00000 0.00000 0.00000 0.00000 0.00000 0.13266 0.00000 0.00000 -1.06755 0.00000 0.00000 -1.06755 0.00000 0.00000 7.62301 0.00000 0.00000 0.00000 0.00000 0.00000 -1.06755 0.00000 0.00000 7.62301 0.00000 0.00000 0.00000 0.00000 0.00000 -1.06755 0.00000 0.00000 7.62301 pawio_print_ij: WARNING - The matrix seems to have high value(s) ! ( 1 components have a value greater than 100.0). It can cause instabilities during SCF convergence. Action: you should check your atomic dataset (psp file) and look for "high" projector functions... Atom # 2 0.47141 73.50700 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 73.50700 ********* 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.13266 0.00000 0.00000 -1.06755 0.00000 0.00000 0.00000 0.00000 0.00000 0.13266 0.00000 0.00000 -1.06755 0.00000 0.00000 0.00000 0.00000 0.00000 0.13266 0.00000 0.00000 -1.06755 0.00000 0.00000 -1.06755 0.00000 0.00000 7.62301 0.00000 0.00000 0.00000 0.00000 0.00000 -1.06755 0.00000 0.00000 7.62301 0.00000 0.00000 0.00000 0.00000 0.00000 -1.06755 0.00000 0.00000 7.62301 pawio_print_ij: WARNING - The matrix seems to have high value(s) ! ( 1 components have a value greater than 100.0). It can cause instabilities during SCF convergence. Action: you should check your atomic dataset (psp file) and look for "high" projector functions... Augmentation waves occupancies Rhoij: Atom # 1 1.52530 -0.00041 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00041 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.22192 0.00000 0.00000 0.00899 0.00000 0.00000 0.00000 0.00000 0.00000 1.22192 0.00000 0.00000 0.00899 0.00000 0.00000 0.00000 0.00000 0.00000 1.22192 0.00000 0.00000 0.00899 0.00000 0.00000 0.00899 0.00000 0.00000 0.00008 0.00000 0.00000 0.00000 0.00000 0.00000 0.00899 0.00000 0.00000 0.00008 0.00000 0.00000 0.00000 0.00000 0.00000 0.00899 0.00000 0.00000 0.00008 Atom # 2 1.52530 -0.00041 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00041 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.22192 0.00000 0.00000 0.00899 0.00000 0.00000 0.00000 0.00000 0.00000 1.22192 0.00000 0.00000 0.00899 0.00000 0.00000 0.00000 0.00000 0.00000 1.22192 0.00000 0.00000 0.00899 0.00000 0.00000 0.00899 0.00000 0.00000 0.00008 0.00000 0.00000 0.00000 0.00000 0.00000 0.00899 0.00000 0.00000 0.00008 0.00000 0.00000 0.00000 0.00000 0.00000 0.00899 0.00000 0.00000 0.00008 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 11.491E-06; max= 35.922E-05 0.0000 0.0000 0.0000 1 9.53201E-10 kpt; spin; max resid(k); each band: 9.53E-10 3.00E-12 3.00E-11 1.32E-11 4.02E-12 1.03E-11 8.57E-12 1.59E-11 0.3333 0.0000 0.0000 1 3.59218E-04 kpt; spin; max resid(k); each band: 7.44E-10 3.43E-10 2.40E-11 7.82E-11 5.51E-11 1.10E-10 4.13E-10 3.59E-04 0.3333 0.3333 0.0000 1 2.38196E-10 kpt; spin; max resid(k); each band: 2.38E-10 7.04E-11 6.85E-11 9.18E-11 2.97E-11 3.67E-11 1.67E-10 1.32E-10 -0.3333 0.3333 0.0000 1 8.45988E-06 kpt; spin; max resid(k); each band: 3.93E-10 4.86E-10 6.24E-10 2.31E-11 3.90E-11 6.76E-11 1.36E-08 8.46E-06 reduced coordinates (array xred) for 2 atoms 0.000000000000 0.000000000000 0.000000000000 0.250000000000 0.250000000000 0.250000000000 rms dE/dt= 1.5052E-28; max dE/dt= 2.6926E-28; dE/dt below (all hartree) 1 0.000000000000 0.000000000000 0.000000000000 2 -0.000000000000 -0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 2 1.35165088504101 1.35165088504101 1.35165088504101 cartesian forces (hartree/bohr) at end: 1 0.00000000000000 -0.00000000000000 -0.00000000000000 2 -0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 1.8635487E-29 2.6354558E-29 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 0.00000000000000 -0.00000000000000 -0.00000000000000 2 -0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 9.5827519E-28 1.3552058E-27 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 10.217000000000 10.217000000000 10.217000000000 bohr = 5.406603540164 5.406603540164 5.406603540164 angstroms prteigrs : about to open file t32o_DS1_EIG Fermi (or HOMO) energy (hartree) = 0.21365 Average Vxc (hartree)= -0.35619 Eigenvalues (hartree) for nkpt= 4 k points: kpt# 1, nband= 8, wtk= 0.03704, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.24078 0.20392 0.20392 0.20392 0.29526 0.29526 0.29526 0.32561 occupation numbers for kpt# 1 2.00000 1.99406 1.99406 1.99406 0.00000 0.00000 0.00000 0.00000 kpt# 2, nband= 8, wtk= 0.29630, kpt= 0.3333 0.0000 0.0000 (reduced coord) -0.18935 0.00413 0.16613 0.16613 0.26497 0.33011 0.33011 0.48714 occupation numbers for kpt# 2 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000 kpt# 3, nband= 8, wtk= 0.22222, kpt= 0.3333 0.3333 0.0000 (reduced coord) -0.16982 0.01814 0.11248 0.11248 0.22415 0.27051 0.47116 0.47116 occupation numbers for kpt# 3 2.00000 2.00000 2.00000 2.00000 0.00297 0.00000 0.00000 0.00000 kpt# 4, nband= 8, wtk= 0.44444, kpt= -0.3333 0.3333 0.0000 (reduced coord) -0.11862 -0.04762 0.03596 0.12410 0.25540 0.41463 0.44081 0.46323 occupation numbers for kpt# 4 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000 Total charge density [el/Bohr^3] ) Maximum= 8.8481E-02 at reduced coord. 0.1111 0.1111 0.6667 )Next maximum= 8.8481E-02 at reduced coord. 0.1389 0.1389 0.5833 ) Minimum= -2.9953E-02 at reduced coord. 0.0000 0.0000 0.0000 )Next minimum= -2.9953E-02 at reduced coord. 0.2500 0.2500 0.2500 Integrated= 8.0000E+00 --- !EnergyTerms iteration_state : {dtset: 1, } comment : Components of total free energy in Hartree kinetic : 3.10748679266221E+00 hartree : 5.68908011794581E-01 xc : -4.64154768367440E+00 Ewald energy : -8.43581958561899E+00 psp_core : 2.29638652216364E-01 local_psp : -2.38015271164337E+00 spherical_terms : 3.53556300000605E+00 internal : -8.01592352425754E+00 '-kT*entropy' : -1.47124558343879E-05 total_energy : -8.01593823671338E+00 total_energy_eV : -2.18124772357259E+02 ... --- !EnergyTermsDC iteration_state : {dtset: 1, } comment : '"Double-counting" decomposition of free energy' band_energy : 1.41721311468590E-01 Ewald energy : -8.43581958561899E+00 psp_core : 2.29638652216364E-01 xc_dc : -1.88422093340040E+00 spherical_terms : 1.93267998076368E+00 internal : -8.01600057457075E+00 '-kT*entropy' : -1.47124558343879E-05 total_energy_dc : -8.01601528702659E+00 total_energy_dc_eV : -2.18126869002909E+02 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -5.77558907E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -5.77558907E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -5.77558907E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= 1.6992E+00 GPa] - sigma(1 1)= -1.69923668E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= -1.69923668E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= -1.69923668E+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: 2, nkpt: 4, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 1149, } cutoff_energies: {ecut: 20.0, pawecutdg: 30.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 5.00000000E-03, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, } ... Exchange-correlation functional for the present dataset will be: LDA: Perdew-Wang 92 LSD fit to Ceperley-Alder data - ixc=7 Citation for XC functional: J.P.Perdew and Y.Wang, PRB 45, 13244 (1992) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761 R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761 R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761 Unit cell volume ucvol= 2.6663072E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees Coarse grid specifications (used for wave-functions): getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 30 ecut(hartree)= 20.000 => boxcut(ratio)= 2.06497 Fine grid specifications (used for densities): getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 36 36 36 ecut(hartree)= 30.000 => boxcut(ratio)= 2.02101 --- Pseudopotential description ------------------------------------------------ - pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/Psps_for_tests/Si_KJ_mod.xml - pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/Psps_for_tests/Si_KJ_mod.xml - pspatm : Reading pseudopotential header in XML form from /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/Psps_for_tests/Si_KJ_mod.xml Pseudopotential format is: paw10 basis_size (lnmax)= 4 (lmn_size= 8), orbitals= 0 0 1 1 Spheres core radius: rc_sph= 1.90944987 1 radial meshes are used: - mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size=2001 , AA= 0.43309E-03 BB= 0.60633E-02 Shapefunction is BESSEL type: shapef(r,l)=aa(1,l)*jl(q(1,l)*r)+aa(2,l)*jl(q(2,l)*r) Radius for shape functions = 1.60149249 mmax= 2001 Radial grid used for partial waves is grid 1 Radial grid used for projectors is grid 1 Radial grid used for (t)core density is grid 1 Radial grid used for Vloc is grid 1 Radial grid used for LDA-1/2 potential is grid 1 Radial grid used for pseudo valence density is grid 1 Mesh size for Vloc has been set to 1772 to avoid numerical noise. Compensation charge density is taken into account in XC energy/potential pspatm: atomic psp has been read and splines computed -6.25857724E+01 ecore*ucvol(ha*bohr**3) -------------------------------------------------------------------------------- P newkpt: treating 8 bands with npw= 570 for ikpt= 1 by node 0 P newkpt: treating 8 bands with npw= 1149 for ikpt= 2 by node 0 P newkpt: treating 8 bands with npw= 1118 for ikpt= 3 by node 0 P newkpt: treating 8 bands with npw= 1141 for ikpt= 4 by node 0 _setup2: Arith. and geom. avg. npw (full set) are 1138.185 1138.128 ================================================================================ --- !BeginCycle iteration_state: {dtset: 2, } solver: {iscf: 17, nstep: 50, nline: 4, wfoptalg: 10, } tolerances: {toldfe: 1.00E-07, } ... iter Etot(hartree) deltaE(h) residm nres2 ETOT 1 -8.6870129108994 -8.687E+00 1.735E-02 4.468E+00 ETOT 2 -8.6805876944744 6.425E-03 1.429E-03 6.261E-01 ETOT 3 -8.6770027494800 3.585E-03 2.851E-04 1.372E-02 ETOT 4 -8.6770941267338 -9.138E-05 1.083E-04 2.633E-03 ETOT 5 -8.6771118334388 -1.771E-05 3.221E-05 2.566E-05 ETOT 6 -8.6771122036818 -3.702E-07 1.605E-05 3.770E-06 ETOT 7 -8.6771123047393 -1.011E-07 4.637E-06 6.922E-08 ETOT 8 -8.6771123135173 -8.778E-09 2.361E-06 4.559E-09 ETOT 9 -8.6771123148618 -1.345E-09 6.774E-07 9.451E-10 At SCF step 9, etot is converged : for the second time, diff in etot= 1.345E-09 < toldfe= 1.000E-07 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.48658558E-03 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.48658558E-03 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 1.48658558E-03 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 2, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.1085000, 5.1085000, ] - [ 5.1085000, 0.0000000, 5.1085000, ] - [ 5.1085000, 5.1085000, 0.0000000, ] lattice_lengths: [ 7.22451, 7.22451, 7.22451, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.6663072E+02 convergence: {deltae: -1.345E-09, res2: 9.451E-10, residm: 6.774E-07, diffor: null, } etotal : -8.67711231E+00 entropy : 0.00000000E+00 fermie : 2.02798221E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ 1.48658558E-03, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, 1.48658558E-03, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, 1.48658558E-03, ] pressure_GPa: -4.3737E+01 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Si] - [ 2.5000E-01, 2.5000E-01, 2.5000E-01, Si] cartesian_forces: # hartree/bohr - [ 9.05937942E-30, 8.23579947E-31, -4.11789974E-30, ] - [ -9.05937942E-30, -8.23579947E-31, 4.11789974E-30, ] force_length_stats: {min: 9.98537619E-30, max: 9.98537619E-30, mean: 9.98537619E-30, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90945 1.61033590 2 1.90945 1.61033590 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = -0.184277593139555 Compensation charge over fine fft grid = -0.184279611238885 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.47170 73.56213 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 73.56213 ********* 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.13275 0.00000 0.00000 -1.06851 0.00000 0.00000 0.00000 0.00000 0.00000 0.13275 0.00000 0.00000 -1.06851 0.00000 0.00000 0.00000 0.00000 0.00000 0.13275 0.00000 0.00000 -1.06851 0.00000 0.00000 -1.06851 0.00000 0.00000 7.63347 0.00000 0.00000 0.00000 0.00000 0.00000 -1.06851 0.00000 0.00000 7.63347 0.00000 0.00000 0.00000 0.00000 0.00000 -1.06851 0.00000 0.00000 7.63347 pawio_print_ij: WARNING - The matrix seems to have high value(s) ! ( 1 components have a value greater than 100.0). It can cause instabilities during SCF convergence. Action: you should check your atomic dataset (psp file) and look for "high" projector functions... Atom # 2 0.47170 73.56213 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 73.56213 ********* 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.13275 0.00000 0.00000 -1.06851 0.00000 0.00000 0.00000 0.00000 0.00000 0.13275 0.00000 0.00000 -1.06851 0.00000 0.00000 0.00000 0.00000 0.00000 0.13275 0.00000 0.00000 -1.06851 0.00000 0.00000 -1.06851 0.00000 0.00000 7.63347 0.00000 0.00000 0.00000 0.00000 0.00000 -1.06851 0.00000 0.00000 7.63347 0.00000 0.00000 0.00000 0.00000 0.00000 -1.06851 0.00000 0.00000 7.63347 pawio_print_ij: WARNING - The matrix seems to have high value(s) ! ( 1 components have a value greater than 100.0). It can cause instabilities during SCF convergence. Action: you should check your atomic dataset (psp file) and look for "high" projector functions... Augmentation waves occupancies Rhoij: Atom # 1 1.54871 -0.00045 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00045 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.25197 0.00000 0.00000 0.00985 0.00000 0.00000 0.00000 0.00000 0.00000 1.25197 0.00000 0.00000 0.00985 0.00000 0.00000 0.00000 0.00000 0.00000 1.25197 0.00000 0.00000 0.00985 0.00000 0.00000 0.00985 0.00000 0.00000 0.00009 0.00000 0.00000 0.00000 0.00000 0.00000 0.00985 0.00000 0.00000 0.00009 0.00000 0.00000 0.00000 0.00000 0.00000 0.00985 0.00000 0.00000 0.00009 Atom # 2 1.54871 -0.00045 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00045 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.25197 0.00000 0.00000 0.00985 0.00000 0.00000 0.00000 0.00000 0.00000 1.25197 0.00000 0.00000 0.00985 0.00000 0.00000 0.00000 0.00000 0.00000 1.25197 0.00000 0.00000 0.00985 0.00000 0.00000 0.00985 0.00000 0.00000 0.00009 0.00000 0.00000 0.00000 0.00000 0.00000 0.00985 0.00000 0.00000 0.00009 0.00000 0.00000 0.00000 0.00000 0.00000 0.00985 0.00000 0.00000 0.00009 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 21.554E-09; max= 67.735E-08 0.0000 0.0000 0.0000 1 1.29492E-10 kpt; spin; max resid(k); each band: 1.29E-10 2.39E-13 6.39E-14 2.20E-14 2.06E-13 2.22E-13 3.95E-15 3.88E-13 0.3333 0.0000 0.0000 1 1.16889E-08 kpt; spin; max resid(k); each band: 3.24E-10 5.32E-12 1.34E-13 1.63E-13 2.42E-13 4.71E-13 8.19E-13 1.17E-08 0.3333 0.3333 0.0000 1 3.26732E-11 kpt; spin; max resid(k); each band: 3.27E-11 2.85E-12 2.87E-13 3.59E-13 1.48E-14 8.27E-14 1.29E-12 6.08E-13 -0.3333 0.3333 0.0000 1 6.77354E-07 kpt; spin; max resid(k); each band: 1.79E-11 2.61E-11 5.78E-12 1.28E-13 2.29E-13 1.97E-13 1.46E-10 6.77E-07 reduced coordinates (array xred) for 2 atoms 0.000000000000 0.000000000000 0.000000000000 0.250000000000 0.250000000000 0.250000000000 rms dE/dt= 5.1871E-29; max dE/dt= 8.4145E-29; dE/dt below (all hartree) 1 0.000000000000 -0.000000000000 -0.000000000000 2 0.000000000000 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 2 1.35165088504101 1.35165088504101 1.35165088504101 cartesian forces (hartree/bohr) at end: 1 0.00000000000000 0.00000000000000 -0.00000000000000 2 -0.00000000000000 -0.00000000000000 0.00000000000000 frms,max,avg= 5.7650596E-30 9.0593794E-30 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 0.00000000000000 0.00000000000000 -0.00000000000000 2 -0.00000000000000 -0.00000000000000 0.00000000000000 frms,max,avg= 2.9645126E-28 4.6585198E-28 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 10.217000000000 10.217000000000 10.217000000000 bohr = 5.406603540164 5.406603540164 5.406603540164 angstroms prteigrs : about to open file t32o_DS2_EIG Fermi (or HOMO) energy (hartree) = 0.20280 Average Vxc (hartree)= -0.35281 Eigenvalues (hartree) for nkpt= 4 k points: kpt# 1, nband= 8, wtk= 0.03704, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.25376 0.17993 0.17993 0.17993 0.28683 0.28683 0.28683 0.31625 occupation numbers for kpt# 1 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000 kpt# 2, nband= 8, wtk= 0.29630, kpt= 0.3333 0.0000 0.0000 (reduced coord) -0.20392 -0.00949 0.14499 0.14499 0.25977 0.32348 0.32348 0.49141 occupation numbers for kpt# 2 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000 kpt# 3, nband= 8, wtk= 0.22222, kpt= 0.3333 0.3333 0.0000 (reduced coord) -0.18453 -0.00131 0.09596 0.09596 0.22604 0.27511 0.45726 0.45726 occupation numbers for kpt# 3 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000 kpt# 4, nband= 8, wtk= 0.44444, kpt= -0.3333 0.3333 0.0000 (reduced coord) -0.13604 -0.06476 0.02858 0.10642 0.25749 0.40996 0.43150 0.45257 occupation numbers for kpt# 4 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000 Total charge density [el/Bohr^3] ) Maximum= 9.5760E-02 at reduced coord. 0.1111 0.1111 0.6667 )Next maximum= 9.5760E-02 at reduced coord. 0.1389 0.1389 0.5833 ) Minimum= -2.9941E-02 at reduced coord. 0.0000 0.0000 0.0000 )Next minimum= -2.9941E-02 at reduced coord. 0.2500 0.2500 0.2500 Integrated= 8.0000E+00 --- !EnergyTerms iteration_state : {dtset: 2, } comment : Components of total free energy in Hartree kinetic : 3.19146535726000E+00 hartree : 6.41861046670807E-01 xc : -4.67346096938205E+00 Ewald energy : -8.43581958561899E+00 psp_core : -2.34728286079103E-01 local_psp : -2.72391191569882E+00 spherical_terms : 3.55745458644834E+00 internal : -8.67713976639981E+00 '-kT*entropy' : -5.17006310609166E-13 total_energy : -8.67713976640033E+00 total_energy_eV : -2.36116980990390E+02 ... --- !EnergyTermsDC iteration_state : {dtset: 2, } comment : '"Double-counting" decomposition of free energy' band_energy : 1.07656236282586E-02 Ewald energy : -8.43581958561899E+00 psp_core : -2.34728286079103E-01 xc_dc : -1.94893527744724E+00 spherical_terms : 1.93160521065581E+00 internal : -8.67711231486127E+00 '-kT*entropy' : -5.17006310609166E-13 total_energy_dc : -8.67711231486179E+00 total_energy_dc_eV : -2.36116233996037E+02 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.48658558E-03 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.48658558E-03 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 1.48658558E-03 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -4.3737E+01 GPa] - sigma(1 1)= 4.37368504E+01 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 4.37368504E+01 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 4.37368504E+01 sigma(2 1)= 0.00000000E+00 == END DATASET(S) ============================================================== ================================================================================ -outvars: echo values of variables after computation -------- acell 1.0217000000E+01 1.0217000000E+01 1.0217000000E+01 Bohr amu 2.80855000E+01 diemac 1.20000000E+01 ecut 2.00000000E+01 Hartree etotal1 -8.0160152870E+00 etotal2 -8.6771123149E+00 fcart1 1.3177279158E-29 -1.3177279158E-29 -2.6354558316E-29 -1.3177279158E-29 1.3177279158E-29 2.6354558316E-29 fcart2 9.0593794212E-30 8.2357994738E-31 -4.1178997369E-30 -9.0593794212E-30 -8.2357994738E-31 4.1178997369E-30 - fftalg 312 istwfk 2 0 0 0 ixc 7 jdtset 1 2 kpt 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.33333333E-01 0.00000000E+00 0.00000000E+00 3.33333333E-01 3.33333333E-01 0.00000000E+00 -3.33333333E-01 3.33333333E-01 0.00000000E+00 kptrlatt 3 0 0 0 3 0 0 0 3 kptrlen 2.16735300E+01 ldaminushalf1 0 ldaminushalf2 1 P mkmem 4 natom 2 nband 8 ndtset 2 ngfft 30 30 30 ngfftdg 36 36 36 nkpt 4 nstep 50 nsym 48 ntypat 1 occ1 2.000000 1.994064 1.994064 1.994064 0.000000 0.000000 0.000000 0.000000 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 0.000000 0.000000 2.000000 2.000000 2.000000 2.000000 0.002968 0.000000 0.000000 0.000000 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 0.000000 0.000000 occ2 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 0.000000 0.000000 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 0.000000 0.000000 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 0.000000 0.000000 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 0.000000 0.000000 occopt 7 pawecutdg 3.00000000E+01 Hartree prtvol 2 rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 spgroup 227 strten1 -5.7755890683E-05 -5.7755890683E-05 -5.7755890683E-05 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten2 1.4865855793E-03 1.4865855793E-03 1.4865855793E-03 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1 0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0 -1 0 0 -1 0 1 -1 1 0 1 0 0 1 0 -1 1 -1 0 0 1 -1 1 0 -1 0 0 -1 0 -1 1 -1 0 1 0 0 1 -1 0 0 -1 1 0 -1 0 1 1 0 0 1 -1 0 1 0 -1 0 -1 1 1 -1 0 0 -1 0 0 1 -1 -1 1 0 0 1 0 1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0 0 1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1 -1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1 0 0 0 -1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1 1 0 -1 0 0 -1 0 1 -1 -1 0 1 0 0 1 0 -1 1 0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0 1 0 -1 0 1 -1 0 0 -1 -1 0 1 0 -1 1 0 0 1 0 -1 0 0 -1 1 1 -1 0 0 1 0 0 1 -1 -1 1 0 -1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1 0 0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1 0 0 -1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1 1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1 0 0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0 -1 1 0 -1 0 0 -1 0 1 1 -1 0 1 0 0 1 0 -1 0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0 1 -1 0 0 -1 0 0 -1 1 -1 1 0 0 1 0 0 1 -1 0 0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0 0 tnons 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 toldfe 1.00000000E-07 Hartree tsmear 5.00000000E-03 Hartree typat 1 1 useylm 1 wtk 0.03704 0.29630 0.22222 0.44444 xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.3516508850E+00 1.3516508850E+00 1.3516508850E+00 xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 2.5542500000E+00 2.5542500000E+00 2.5542500000E+00 xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 2.5000000000E-01 2.5000000000E-01 2.5000000000E-01 znucl 14.00000 ================================================================================ - 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] Implementation of the Projector Augmented-Wave Method in the ABINIT code. - M. Torrent, F. Jollet, F. Bottin, G. Zerah, and X. Gonze Comput. Mat. Science 42, 337, (2008). - Comment: PAW calculations. Strong suggestion to cite this paper. - DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#torrent2008 - - [2] The Abinit project: Impact, environment and recent developments. - Computer Phys. Comm. 248, 107042 (2020). - X.Gonze, B. Amadon, G. Antonius, F.Arnardi, L.Baguet, J.-M.Beuken, - J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, N.Brouwer, F.Bruneval, - G.Brunin, T.Cavignac, J.-B. Charraud, Wei Chen, M.Cote, S.Cottenier, - J.Denier, G.Geneste, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras, - D.R.Hamann, G.Hautier, Xu He, N.Helbig, N.Holzwarth, Y.Jia, F.Jollet, - W.Lafargue-Dit-Hauret, K.Lejaeghere, M.A.L.Marques, A.Martin, C.Martins, - H.P.C. Miranda, F.Naccarato, K. Persson, G.Petretto, V.Planes, Y.Pouillon, - S.Prokhorenko, F.Ricci, G.-M.Rignanese, A.H.Romero, M.M.Schmitt, M.Torrent, - M.J.van Setten, B.Van Troeye, M.J.Verstraete, G.Zerah and J.W.Zwanzig - Comment: the fifth generic paper describing the ABINIT project. - Note that a version of this paper, that is not formatted for Computer Phys. Comm. - is available at https://www.abinit.org/sites/default/files/ABINIT20.pdf . - The licence allows the authors to put it on the Web. - DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2020 - - [3] ABINIT: Overview, and focus on selected capabilities - J. Chem. Phys. 152, 124102 (2020). - A. Romero, D.C. Allan, B. Amadon, G. Antonius, T. Applencourt, L.Baguet, - J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, F.Bruneval, - G.Brunin, D.Caliste, M.Cote, - J.Denier, C. Dreyer, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras, - D.R.Hamann, G.Hautier, F.Jollet, G. Jomard, - A.Martin, - H.P.C. Miranda, F.Naccarato, G.Petretto, N.A. Pike, V.Planes, - S.Prokhorenko, T. Rangel, F.Ricci, G.-M.Rignanese, M.Royo, M.Stengel, M.Torrent, - M.J.van Setten, B.Van Troeye, M.J.Verstraete, J.Wiktor, J.W.Zwanziger, and X.Gonze. - Comment: a global overview of ABINIT, with focus on selected capabilities . - Note that a version of this paper, that is not formatted for J. Chem. Phys - is available at https://www.abinit.org/sites/default/files/ABINIT20_JPC.pdf . - The licence allows the authors to put it on the Web. - DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#romero2020 - - [4] Recent developments in the ABINIT software package. - Computer Phys. Comm. 205, 106 (2016). - X.Gonze, F.Jollet, F.Abreu Araujo, D.Adams, B.Amadon, T.Applencourt, - C.Audouze, J.-M.Beuken, J.Bieder, A.Bokhanchuk, E.Bousquet, F.Bruneval - D.Caliste, M.Cote, F.Dahm, F.Da Pieve, M.Delaveau, M.Di Gennaro, - B.Dorado, C.Espejo, G.Geneste, L.Genovese, A.Gerossier, M.Giantomassi, - Y.Gillet, D.R.Hamann, L.He, G.Jomard, J.Laflamme Janssen, S.Le Roux, - A.Levitt, A.Lherbier, F.Liu, I.Lukacevic, A.Martin, C.Martins, - M.J.T.Oliveira, S.Ponce, Y.Pouillon, T.Rangel, G.-M.Rignanese, - A.H.Romero, B.Rousseau, O.Rubel, A.A.Shukri, M.Stankovski, M.Torrent, - M.J.Van Setten, B.Van Troeye, M.J.Verstraete, D.Waroquier, J.Wiktor, - B.Xu, A.Zhou, J.W.Zwanziger. - Comment: the fourth generic paper describing the ABINIT project. - Note that a version of this paper, that is not formatted for Computer Phys. Comm. - is available at https://www.abinit.org/sites/default/files/ABINIT16.pdf . - The licence allows the authors to put it on the Web. - DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016 - - And optionally: - - [5] ABINIT: First-principles approach of materials and nanosystem properties. - Computer Phys. Comm. 180, 2582-2615 (2009). - X. Gonze, B. Amadon, P.-M. Anglade, J.-M. Beuken, F. Bottin, P. Boulanger, F. Bruneval, - D. Caliste, R. Caracas, M. Cote, T. Deutsch, L. Genovese, Ph. Ghosez, M. Giantomassi - S. Goedecker, D.R. Hamann, P. Hermet, F. Jollet, G. Jomard, S. Leroux, M. Mancini, S. Mazevet, - M.J.T. Oliveira, G. Onida, Y. Pouillon, T. Rangel, G.-M. Rignanese, D. Sangalli, R. Shaltaf, - M. Torrent, M.J. Verstraete, G. Zerah, J.W. Zwanziger - Comment: the third generic paper describing the ABINIT project. - Note that a version of this paper, that is not formatted for Computer Phys. Comm. - is available at https://www.abinit.org/sites/default/files/ABINIT_CPC_v10.pdf . - The licence allows the authors to put it on the Web. - DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2009 - - Proc. 0 individual time (sec): cpu= 4.6 wall= 4.7 ================================================================================ Calculation completed. .Delivered 38 WARNINGs and 3 COMMENTs to log file. +Overall time at end (sec) : cpu= 4.6 wall= 4.7