ABINIT Give name for formatted input file: graphite_Raman.in Give name for formatted output file: graphite_Raman.out Give root name for generic input files: graphite_Ramani Give root name for generic output files: graphite_Ramano Give root name for generic temporary files: graphite_Raman -P-0005 leave_test : synchronization done... -P-0001 leave_test : synchronization done... -P-0007 leave_test : synchronization done... -P-0013 leave_test : synchronization done... -P-0009 leave_test : synchronization done... -P-0011 leave_test : synchronization done... -P-0003 leave_test : synchronization done... -P-0000 leave_test : synchronization done... -P-0004 leave_test : synchronization done... -P-0008 leave_test : synchronization done... -P-0002 leave_test : synchronization done... -P-0006 leave_test : synchronization done... -P-0012 leave_test : synchronization done... -P-0010 leave_test : synchronization done... herald : WARNING - -P-0014 leave_test : synchronization done... The starting date is more than 14 months after the initial release of this version of ABINIT, namely Jun 2007. Action : please, switch to a more recent version of ABINIT. Note that the use beyond 18 months after the release will not be tolerated. .Version 5.4.4 of ABINIT .(MPI version, prepared for a x86_64_linux_UNKNOWN computer) .Copyright (C) 1998-2007 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 ~abinit/doc/users/acknowledgments.html for suggested acknowledgments of the ABINIT effort. For more information, see http://www.abinit.org . .Starting date : Sat 22 Nov 2008. -P-0015 leave_test : synchronization done... herald : WARNING - The starting date is more than 14 months after the initial release of this version of ABINIT, namely Jun 2007. Action : please, switch to a more recent version of ABINIT. Note that the use beyond 18 months after the release will not be tolerated. herald : WARNING - The starting date is more than 14 months after the initial release of this version of ABINIT, namely Jun 2007. Action : please, switch to a more recent version of ABINIT. Note that the use beyond 18 months after the release will not be tolerated. - input file -> graphite_Raman.in - output file -> graphite_Raman.out - root for input files -> graphite_Ramani - root for output files -> graphite_Ramano instrng : 135 lines of input have been read iofn2 : Please give name of formatted atomic psp file iofn2 : for atom type 1 , psp file is 6c.pspnc read the values zionpsp= 4.0 , pspcod= 1 , lmax= 1 iofn2 : deduce mpsang = 2, n1xccc =2501. -P-0000 leave_test : synchronization done... invars1m : enter jdtset= 1 ingeo : takes atomic coordinates from input array xred symspgr : the symmetry operation no. 1 is the identity symspgr : the symmetry operation no. 2 is an inversion symplanes : the symmetry operation no. 3 is a tertiary c plane symaxes : the symmetry operation no. 4 is a tertiary 2-axis symaxes : the symmetry operation no. 5 is a 6_3-axis symspgr : the symmetry operation no. 6 is a -6 axis symplanes : the symmetry operation no. 7 is a secondary m plane symaxes : the symmetry operation no. 8 is a secondary 2-axis symaxes : the symmetry operation no. 9 is a 3-axis symspgr : the symmetry operation no. 10 is a -3 axis symplanes : the symmetry operation no. 11 is a tertiary c plane symaxes : the symmetry operation no. 12 is a tertiary 2-axis symaxes : the symmetry operation no. 13 is a 2_1-axis symplanes : the symmetry operation no. 14 is a primary m plane symplanes : the symmetry operation no. 15 is a secondary m plane symaxes : the symmetry operation no. 16 is a secondary 2-axis symaxes : the symmetry operation no. 17 is a 3-axis symspgr : the symmetry operation no. 18 is a -3 axis symplanes : the symmetry operation no. 19 is a tertiary c plane symaxes : the symmetry operation no. 20 is a tertiary 2-axis symaxes : the symmetry operation no. 21 is a 6_3-axis symspgr : the symmetry operation no. 22 is a -6 axis symplanes : the symmetry operation no. 23 is a secondary m plane symaxes : the symmetry operation no. 24 is a secondary 2-axis symspgr : spgroup= 194 P6_3/m m c (=D6h^4) getkgrid : length of smallest supercell vector (bohr)= 5.140055E+01 Simple Lattice Grid symkpt : found identity, with number 1 distrb2: enter mpi_enreg%parareel= 0 mpi_enreg%paralbd= 0 mpi_enreg%paral_compil_respfn= 0 distrb2: WARNING - nkpt*nsppol is not a multiple of nproc The k-point parallelisation is not efficient. distrb2: exit invars1: mkmem undefined in the input file. Use default mkmem = nkpt invars1: With nkpt_me= 4 and mkmem = 60, ground state wf handled in core. Resetting mkmem to nkpt_me to save memory space. invars1: mkqmem undefined in the input file. Use default mkqmem = nkpt invars1: With nkpt_me= 4 and mkqmem = 60, ground state wf handled in core. Resetting mkqmem to nkpt_me to save memory space. invars1: mk1mem undefined in the input file. Use default mk1mem = nkpt invars1: With nkpt_me= 4 and mk1mem = 60, ground state wf handled in core. Resetting mk1mem to nkpt_me to save memory space. invars1m : enter jdtset= 2 ingeo : takes atomic coordinates from input array xred symspgr : the symmetry operation no. 1 is the identity symspgr : the symmetry operation no. 2 is an inversion symplanes : the symmetry operation no. 3 is a tertiary c plane symaxes : the symmetry operation no. 4 is a tertiary 2-axis symaxes : the symmetry operation no. 5 is a 6_3-axis symspgr : the symmetry operation no. 6 is a -6 axis symplanes : the symmetry operation no. 7 is a secondary m plane symaxes : the symmetry operation no. 8 is a secondary 2-axis symaxes : the symmetry operation no. 9 is a 3-axis symspgr : the symmetry operation no. 10 is a -3 axis symplanes : the symmetry operation no. 11 is a tertiary c plane symaxes : the symmetry operation no. 12 is a tertiary 2-axis symaxes : the symmetry operation no. 13 is a 2_1-axis symplanes : the symmetry operation no. 14 is a primary m plane symplanes : the symmetry operation no. 15 is a secondary m plane symaxes : the symmetry operation no. 16 is a secondary 2-axis symaxes : the symmetry operation no. 17 is a 3-axis symspgr : the symmetry operation no. 18 is a -3 axis symplanes : the symmetry operation no. 19 is a tertiary c plane symaxes : the symmetry operation no. 20 is a tertiary 2-axis symaxes : the symmetry operation no. 21 is a 6_3-axis symspgr : the symmetry operation no. 22 is a -6 axis symplanes : the symmetry operation no. 23 is a secondary m plane symaxes : the symmetry operation no. 24 is a secondary 2-axis symspgr : spgroup= 194 P6_3/m m c (=D6h^4) getkgrid : length of smallest supercell vector (bohr)= 5.140055E+01 Simple Lattice Grid distrb2: enter mpi_enreg%parareel= 0 mpi_enreg%paralbd= 0 mpi_enreg%paral_compil_respfn= 0 distrb2: exit invars1: mkmem undefined in the input file. Use default mkmem = nkpt invars1: With nkpt_me= 32 and mkmem = 512, ground state wf handled in core. Resetting mkmem to nkpt_me to save memory space. invars1: mkqmem undefined in the input file. Use default mkqmem = nkpt invars1: With nkpt_me= 32 and mkqmem = 512, ground state wf handled in core. Resetting mkqmem to nkpt_me to save memory space. invars1: mk1mem undefined in the input file. Use default mk1mem = nkpt invars1: With nkpt_me= 32 and mk1mem = 512, ground state wf handled in core. Resetting mk1mem to nkpt_me to save memory space. invars1m : enter jdtset= 3 ingeo : takes atomic coordinates from input array xred symspgr : the symmetry operation no. 1 is the identity symspgr : the symmetry operation no. 2 is an inversion symplanes : the symmetry operation no. 3 is a tertiary c plane symaxes : the symmetry operation no. 4 is a tertiary 2-axis symaxes : the symmetry operation no. 5 is a 6_3-axis symspgr : the symmetry operation no. 6 is a -6 axis symplanes : the symmetry operation no. 7 is a secondary m plane symaxes : the symmetry operation no. 8 is a secondary 2-axis symaxes : the symmetry operation no. 9 is a 3-axis symspgr : the symmetry operation no. 10 is a -3 axis symplanes : the symmetry operation no. 11 is a tertiary c plane symaxes : the symmetry operation no. 12 is a tertiary 2-axis symaxes : the symmetry operation no. 13 is a 2_1-axis symplanes : the symmetry operation no. 14 is a primary m plane symplanes : the symmetry operation no. 15 is a secondary m plane symaxes : the symmetry operation no. 16 is a secondary 2-axis symaxes : the symmetry operation no. 17 is a 3-axis symspgr : the symmetry operation no. 18 is a -3 axis symplanes : the symmetry operation no. 19 is a tertiary c plane symaxes : the symmetry operation no. 20 is a tertiary 2-axis symaxes : the symmetry operation no. 21 is a 6_3-axis symspgr : the symmetry operation no. 22 is a -6 axis symplanes : the symmetry operation no. 23 is a secondary m plane symaxes : the symmetry operation no. 24 is a secondary 2-axis symspgr : spgroup= 194 P6_3/m m c (=D6h^4) getkgrid : length of smallest supercell vector (bohr)= 5.140055E+01 Simple Lattice Grid distrb2: enter mpi_enreg%parareel= 0 mpi_enreg%paralbd= 1 mpi_enreg%paral_compil_respfn= 0 distrb2: exit invars1: mkmem undefined in the input file. Use default mkmem = nkpt invars1: With nkpt_me= 32 and mkmem = 512, ground state wf handled in core. Resetting mkmem to nkpt_me to save memory space. invars1: mkqmem undefined in the input file. Use default mkqmem = nkpt invars1: With nkpt_me= 32 and mkqmem = 512, ground state wf handled in core. Resetting mkqmem to nkpt_me to save memory space. invars1: mk1mem undefined in the input file. Use default mk1mem = nkpt invars1: With nkpt_me= 32 and mk1mem = 512, ground state wf handled in core. Resetting mk1mem to nkpt_me to save memory space. invars1m : enter jdtset= 4 ingeo : takes atomic coordinates from input array xred symspgr : the symmetry operation no. 1 is the identity symspgr : the symmetry operation no. 2 is an inversion symplanes : the symmetry operation no. 3 is a tertiary c plane symaxes : the symmetry operation no. 4 is a tertiary 2-axis symaxes : the symmetry operation no. 5 is a 6_3-axis symspgr : the symmetry operation no. 6 is a -6 axis symplanes : the symmetry operation no. 7 is a secondary m plane symaxes : the symmetry operation no. 8 is a secondary 2-axis symaxes : the symmetry operation no. 9 is a 3-axis symspgr : the symmetry operation no. 10 is a -3 axis symplanes : the symmetry operation no. 11 is a tertiary c plane symaxes : the symmetry operation no. 12 is a tertiary 2-axis symaxes : the symmetry operation no. 13 is a 2_1-axis symplanes : the symmetry operation no. 14 is a primary m plane symplanes : the symmetry operation no. 15 is a secondary m plane symaxes : the symmetry operation no. 16 is a secondary 2-axis symaxes : the symmetry operation no. 17 is a 3-axis symspgr : the symmetry operation no. 18 is a -3 axis symplanes : the symmetry operation no. 19 is a tertiary c plane symaxes : the symmetry operation no. 20 is a tertiary 2-axis symaxes : the symmetry operation no. 21 is a 6_3-axis symspgr : the symmetry operation no. 22 is a -6 axis symplanes : the symmetry operation no. 23 is a secondary m plane symaxes : the symmetry operation no. 24 is a secondary 2-axis symspgr : spgroup= 194 P6_3/m m c (=D6h^4) getkgrid : length of smallest supercell vector (bohr)= 5.140055E+01 Simple Lattice Grid distrb2: enter mpi_enreg%parareel= 0 mpi_enreg%paralbd= 1 mpi_enreg%paral_compil_respfn= 0 distrb2: exit invars1: mkmem undefined in the input file. Use default mkmem = nkpt invars1: With nkpt_me= 32 and mkmem = 512, ground state wf handled in core. Resetting mkmem to nkpt_me to save memory space. invars1: mkqmem undefined in the input file. Use default mkqmem = nkpt invars1: With nkpt_me= 32 and mkqmem = 512, ground state wf handled in core. Resetting mkqmem to nkpt_me to save memory space. invars1: mk1mem undefined in the input file. Use default mk1mem = nkpt invars1: With nkpt_me= 32 and mk1mem = 512, ground state wf handled in core. Resetting mk1mem to nkpt_me to save memory space. invars1m : enter jdtset= 5 ingeo : takes atomic coordinates from input array xred symspgr : the symmetry operation no. 1 is the identity symspgr : the symmetry operation no. 2 is an inversion symplanes : the symmetry operation no. 3 is a tertiary c plane symaxes : the symmetry operation no. 4 is a tertiary 2-axis symaxes : the symmetry operation no. 5 is a 6_3-axis symspgr : the symmetry operation no. 6 is a -6 axis symplanes : the symmetry operation no. 7 is a secondary m plane symaxes : the symmetry operation no. 8 is a secondary 2-axis symaxes : the symmetry operation no. 9 is a 3-axis symspgr : the symmetry operation no. 10 is a -3 axis symplanes : the symmetry operation no. 11 is a tertiary c plane symaxes : the symmetry operation no. 12 is a tertiary 2-axis symaxes : the symmetry operation no. 13 is a 2_1-axis symplanes : the symmetry operation no. 14 is a primary m plane symplanes : the symmetry operation no. 15 is a secondary m plane symaxes : the symmetry operation no. 16 is a secondary 2-axis symaxes : the symmetry operation no. 17 is a 3-axis symspgr : the symmetry operation no. 18 is a -3 axis symplanes : the symmetry operation no. 19 is a tertiary c plane symaxes : the symmetry operation no. 20 is a tertiary 2-axis symaxes : the symmetry operation no. 21 is a 6_3-axis symspgr : the symmetry operation no. 22 is a -6 axis symplanes : the symmetry operation no. 23 is a secondary m plane symaxes : the symmetry operation no. 24 is a secondary 2-axis symspgr : spgroup= 194 P6_3/m m c (=D6h^4) getkgrid : length of smallest supercell vector (bohr)= 5.140055E+01 Simple Lattice Grid distrb2: enter mpi_enreg%parareel= 0 mpi_enreg%paralbd= 0 mpi_enreg%paral_compil_respfn= 0 distrb2: exit invars1: mkmem undefined in the input file. Use default mkmem = nkpt invars1: With nkpt_me= 32 and mkmem = 512, ground state wf handled in core. Resetting mkmem to nkpt_me to save memory space. invars1: mkqmem undefined in the input file. Use default mkqmem = nkpt invars1: With nkpt_me= 32 and mkqmem = 512, ground state wf handled in core. Resetting mkqmem to nkpt_me to save memory space. invars1: mk1mem undefined in the input file. Use default mk1mem = nkpt invars1: With nkpt_me= 32 and mk1mem = 512, ground state wf handled in core. Resetting mk1mem to nkpt_me to save memory space. DATASET 1 : space group P6_3/m m c (#194); Bravais hP (primitive hexag.) getkgrid : length of smallest supercell vector (bohr)= 5.140055E+01 Simple Lattice Grid symkpt : found identity, with number 1 inkpts : istwfk preprocessed, gives following first values (max. 6): 1 1 1 1 1 1 chkneu : initialized the occupation numbers for occopt= 1 spin-unpolarized case : 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.00 0.00 0.00 0.00 For input ecut= 5.512500E+01 best grid ngfft= 32 32 90 max ecut= 5.891586E+01 getng: value of mgfft= 90 and nfft= 92160 getng: values of ngfft(4),ngfft(5),ngfft(6) 33 33 90 getmpw: optimal value of mpw= 4697 getdim_nloc : deduce lmnmax = 1, lnmax = 1, lmnmaxso= 1, lnmaxso= 1. memory : analysis of memory needs ================================================================================ Values of the parameters that define the memory need for DATASET 1. intxc = 0 ionmov = 0 iscf = 7 xclevel = 1 lmnmax = 1 lnmax = 1 mband = 12 mffmem = 1 P mgfft = 90 mkmem = 4 mpssoang= 2 mpw = 4697 mqgrid = 3001 natom = 4 nfft = 92160 nkpt = 60 nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1 nsym = 24 n1xccc = 2501 ntypat = 1 occopt = 1 ================================================================================ P This job should need less than 31.210 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : WF disk file : 51.605 Mbytes ; DEN or POT disk file : 0.705 Mbytes. ================================================================================ Biggest array : f_fftgr(disk), with 11.2520 MBytes. -P-0000 leave_test : synchronization done... memana : allocated an array of 11.252 Mbytes, for testing purposes. memana : allocated 31.210 Mbytes, for testing purposes. The job will continue. DATASET 2 : space group P6_3/m m c (#194); Bravais hP (primitive hexag.) getkgrid : length of smallest supercell vector (bohr)= 5.140055E+01 Simple Lattice Grid inkpts : istwfk preprocessed, gives following first values (max. 6): 1 1 1 1 1 1 chkneu : initialized the occupation numbers for occopt= 1 spin-unpolarized case : 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 For input ecut= 5.512500E+01 best grid ngfft= 32 32 90 max ecut= 5.891586E+01 getng: value of mgfft= 90 and nfft= 92160 getng: values of ngfft(4),ngfft(5),ngfft(6) 33 33 90 getmpw: optimal value of mpw= 4697 getdim_nloc : deduce lmnmax = 1, lnmax = 1, lmnmaxso= 1, lnmaxso= 1. memory : analysis of memory needs ================================================================================ Values of the parameters that define the memory need for DATASET 2. intxc = 0 ionmov = 0 iscf = -2 xclevel = 1 lmnmax = 1 lnmax = 1 mband = 8 mffmem = 1 P mgfft = 90 mkmem = 32 mpssoang= 2 mpw = 4697 mqgrid = 3001 natom = 4 nfft = 92160 nkpt = 512 nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1 nsym = 24 n1xccc = 2501 ntypat = 1 occopt = 1 ================================================================================ P This job should need less than 37.040 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : WF disk file : 293.565 Mbytes ; DEN or POT disk file : 0.705 Mbytes. ================================================================================ Biggest array : cg(disk), with 18.3497 MBytes. -P-0000 leave_test : synchronization done... memana : allocated an array of 18.350 Mbytes, for testing purposes. memana : allocated 37.040 Mbytes, for testing purposes. The job will continue. DATASET 3 : space group P6_3/m m c (#194); Bravais hP (primitive hexag.) getkgrid : length of smallest supercell vector (bohr)= 5.140055E+01 Simple Lattice Grid inkpts : istwfk preprocessed, gives following first values (max. 6): 1 1 1 1 1 1 chkneu : initialized the occupation numbers for occopt= 1 spin-unpolarized case : 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 For input ecut= 5.512500E+01 best grid ngfft= 32 32 90 max ecut= 5.891586E+01 getng: value of mgfft= 90 and nfft= 92160 getng: values of ngfft(4),ngfft(5),ngfft(6) 33 33 90 getmpw: optimal value of mpw= 4697 getmpw: optimal value of mpw= 4697 getdim_nloc : deduce lmnmax = 1, lnmax = 1, lmnmaxso= 1, lnmaxso= 1. symq3 : found symmetry 1 preserves q symq3 : found symmetry 1 + TimeReversal preserves q symq3 : found symmetry 2 preserves q symq3 : found symmetry 2 + TimeReversal preserves q symq3 : found symmetry 3 preserves q symq3 : found symmetry 3 + TimeReversal preserves q symq3 : found symmetry 4 preserves q symq3 : found symmetry 4 + TimeReversal preserves q symq3 : found symmetry 5 preserves q symq3 : found symmetry 5 + TimeReversal preserves q symq3 : found symmetry 6 preserves q symq3 : found symmetry 6 + TimeReversal preserves q symq3 : found symmetry 7 preserves q symq3 : found symmetry 7 + TimeReversal preserves q symq3 : found symmetry 8 preserves q symq3 : found symmetry 8 + TimeReversal preserves q symq3 : found symmetry 9 preserves q symq3 : found symmetry 9 + TimeReversal preserves q symq3 : found symmetry 10 preserves q symq3 : found symmetry 10 + TimeReversal preserves q symq3 : found symmetry 11 preserves q symq3 : found symmetry 11 + TimeReversal preserves q symq3 : found symmetry 12 preserves q symq3 : found symmetry 12 + TimeReversal preserves q symq3 : found symmetry 13 preserves q symq3 : found symmetry 13 + TimeReversal preserves q symq3 : found symmetry 14 preserves q symq3 : found symmetry 14 + TimeReversal preserves q symq3 : found symmetry 15 preserves q symq3 : found symmetry 15 + TimeReversal preserves q symq3 : found symmetry 16 preserves q symq3 : found symmetry 16 + TimeReversal preserves q symq3 : found symmetry 17 preserves q symq3 : found symmetry 17 + TimeReversal preserves q symq3 : found symmetry 18 preserves q symq3 : found symmetry 18 + TimeReversal preserves q symq3 : found symmetry 19 preserves q symq3 : found symmetry 19 + TimeReversal preserves q symq3 : found symmetry 20 preserves q symq3 : found symmetry 20 + TimeReversal preserves q symq3 : found symmetry 21 preserves q symq3 : found symmetry 21 + TimeReversal preserves q symq3 : found symmetry 22 preserves q symq3 : found symmetry 22 + TimeReversal preserves q symq3 : found symmetry 23 preserves q symq3 : found symmetry 23 + TimeReversal preserves q symq3 : found symmetry 24 preserves q symq3 : found symmetry 24 + TimeReversal preserves q symq3 : able to use time-reversal symmetry. (except for gamma, not yet able to use time-reversal symmetry) memorf : analysis of memory needs ================================================================================ Values of the parameters that define the memory need for DATASET 3 (RF). intxc = 0 iscf = 7 xclevel = 1 lmnmax = 1 lnmax = 1 mband = 8 mffmem = 1 mgfft = 90 P mkmem = 32 mkqmem = 32 mk1mem = 32 mpssoang= 2 mpw = 4697 mqgrid = 3001 natom = 4 nfft = 92160 nkpt = 512 nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1 nsym = 24 n1xccc = 2501 ntypat = 1 occopt = 1 ================================================================================ P This job should need less than 81.973 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : WF disk file : 293.565 Mbytes ; DEN or POT disk file : 0.705 Mbytes. ================================================================================ Biggest array : cg(disk), with 18.3497 MBytes. -P-0000 leave_test : synchronization done... memana : allocated an array of 18.350 Mbytes, for testing purposes. memana : allocated 81.973 Mbytes, for testing purposes. The job will continue. DATASET 4 : space group P6_3/m m c (#194); Bravais hP (primitive hexag.) getkgrid : length of smallest supercell vector (bohr)= 5.140055E+01 Simple Lattice Grid inkpts : istwfk preprocessed, gives following first values (max. 6): 1 1 1 1 1 1 chkneu : initialized the occupation numbers for occopt= 1 spin-unpolarized case : 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 For input ecut= 5.512500E+01 best grid ngfft= 32 32 90 max ecut= 5.891586E+01 getng: value of mgfft= 90 and nfft= 92160 getng: values of ngfft(4),ngfft(5),ngfft(6) 33 33 90 getmpw: optimal value of mpw= 4697 getmpw: optimal value of mpw= 4697 getdim_nloc : deduce lmnmax = 1, lnmax = 1, lmnmaxso= 1, lnmaxso= 1. symq3 : found symmetry 1 preserves q symq3 : found symmetry 1 + TimeReversal preserves q symq3 : found symmetry 2 preserves q symq3 : found symmetry 2 + TimeReversal preserves q symq3 : found symmetry 3 preserves q symq3 : found symmetry 3 + TimeReversal preserves q symq3 : found symmetry 4 preserves q symq3 : found symmetry 4 + TimeReversal preserves q symq3 : found symmetry 5 preserves q symq3 : found symmetry 5 + TimeReversal preserves q symq3 : found symmetry 6 preserves q symq3 : found symmetry 6 + TimeReversal preserves q symq3 : found symmetry 7 preserves q symq3 : found symmetry 7 + TimeReversal preserves q symq3 : found symmetry 8 preserves q symq3 : found symmetry 8 + TimeReversal preserves q symq3 : found symmetry 9 preserves q symq3 : found symmetry 9 + TimeReversal preserves q symq3 : found symmetry 10 preserves q symq3 : found symmetry 10 + TimeReversal preserves q symq3 : found symmetry 11 preserves q symq3 : found symmetry 11 + TimeReversal preserves q symq3 : found symmetry 12 preserves q symq3 : found symmetry 12 + TimeReversal preserves q symq3 : found symmetry 13 preserves q symq3 : found symmetry 13 + TimeReversal preserves q symq3 : found symmetry 14 preserves q symq3 : found symmetry 14 + TimeReversal preserves q symq3 : found symmetry 15 preserves q symq3 : found symmetry 15 + TimeReversal preserves q symq3 : found symmetry 16 preserves q symq3 : found symmetry 16 + TimeReversal preserves q symq3 : found symmetry 17 preserves q symq3 : found symmetry 17 + TimeReversal preserves q symq3 : found symmetry 18 preserves q symq3 : found symmetry 18 + TimeReversal preserves q symq3 : found symmetry 19 preserves q symq3 : found symmetry 19 + TimeReversal preserves q symq3 : found symmetry 20 preserves q symq3 : found symmetry 20 + TimeReversal preserves q symq3 : found symmetry 21 preserves q symq3 : found symmetry 21 + TimeReversal preserves q symq3 : found symmetry 22 preserves q symq3 : found symmetry 22 + TimeReversal preserves q symq3 : found symmetry 23 preserves q symq3 : found symmetry 23 + TimeReversal preserves q symq3 : found symmetry 24 preserves q symq3 : found symmetry 24 + TimeReversal preserves q symq3 : able to use time-reversal symmetry. (except for gamma, not yet able to use time-reversal symmetry) memorf : analysis of memory needs ================================================================================ Values of the parameters that define the memory need for DATASET 4 (RF). intxc = 0 iscf = 7 xclevel = 1 lmnmax = 1 lnmax = 1 mband = 8 mffmem = 1 mgfft = 90 P mkmem = 32 mkqmem = 32 mk1mem = 32 mpssoang= 2 mpw = 4697 mqgrid = 3001 natom = 4 nfft = 92160 nkpt = 512 nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1 nsym = 24 n1xccc = 2501 ntypat = 1 occopt = 1 ================================================================================ P This job should need less than 81.973 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : WF disk file : 293.565 Mbytes ; DEN or POT disk file : 0.705 Mbytes. ================================================================================ Biggest array : cg(disk), with 18.3497 MBytes. -P-0000 leave_test : synchronization done... memana : allocated an array of 18.350 Mbytes, for testing purposes. memana : allocated 81.973 Mbytes, for testing purposes. The job will continue. DATASET 5 : space group P6_3/m m c (#194); Bravais hP (primitive hexag.) getkgrid : length of smallest supercell vector (bohr)= 5.140055E+01 Simple Lattice Grid inkpts : istwfk preprocessed, gives following first values (max. 6): 1 1 1 1 1 1 chkneu : initialized the occupation numbers for occopt= 1 spin-unpolarized case : 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 For input ecut= 5.512500E+01 best grid ngfft= 32 32 90 max ecut= 5.891586E+01 getng: value of mgfft= 90 and nfft= 92160 getng: values of ngfft(4),ngfft(5),ngfft(6) 33 33 90 getmpw: optimal value of mpw= 4697 getdim_nloc : deduce lmnmax = 1, lnmax = 1, lmnmaxso= 1, lnmaxso= 1. memory : analysis of memory needs ================================================================================ Values of the parameters that define the memory need for DATASET 5. intxc = 0 ionmov = 0 iscf = 7 xclevel = 1 lmnmax = 1 lnmax = 1 mband = 8 mffmem = 1 P mgfft = 90 mkmem = 32 mpssoang= 2 mpw = 4697 mqgrid = 3001 natom = 4 nfft = 92160 nkpt = 512 nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1 nsym = 24 n1xccc = 2501 ntypat = 1 occopt = 1 ================================================================================ P This job should need less than 48.290 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : WF disk file : 293.565 Mbytes ; DEN or POT disk file : 0.705 Mbytes. ================================================================================ Biggest array : cg(disk), with 18.3497 MBytes. -P-0000 leave_test : synchronization done... memana : allocated an array of 18.350 Mbytes, for testing purposes. memana : allocated 48.290 Mbytes, for testing purposes. The job will continue. -outvars: echo values of preprocessed input variables -------- acell 4.6306155852E+00 4.6306155852E+00 1.2850137650E+01 Bohr amu 1.20110000E+01 diemac 1.20000000E+01 diemix 5.00000000E-01 dilatmx 1.05000000E+00 ecut 5.00000000E+01 Hartree ecutsm 5.00000000E-01 Hartree getddk1 0 getddk2 0 getddk3 0 getddk4 3 getddk5 0 getden1 0 getden2 1 getden3 0 getden4 0 getden5 1 getwfk1 0 getwfk2 1 getwfk3 2 getwfk4 2 getwfk5 2 get1den1 0 get1den2 0 get1den3 0 get1den4 0 get1den5 4 iscf1 7 iscf2 -2 iscf3 7 iscf4 7 iscf5 7 ixc 7 jdtset 1 2 3 4 5 kpt1 0.00000000E+00 0.00000000E+00 1.25000000E-01 6.25000000E-02 0.00000000E+00 1.25000000E-01 1.25000000E-01 0.00000000E+00 1.25000000E-01 1.87500000E-01 0.00000000E+00 1.25000000E-01 2.50000000E-01 0.00000000E+00 1.25000000E-01 3.12500000E-01 0.00000000E+00 1.25000000E-01 3.75000000E-01 0.00000000E+00 1.25000000E-01 4.37500000E-01 0.00000000E+00 1.25000000E-01 5.00000000E-01 0.00000000E+00 1.25000000E-01 6.25000000E-02 6.25000000E-02 1.25000000E-01 1.25000000E-01 6.25000000E-02 1.25000000E-01 1.87500000E-01 6.25000000E-02 1.25000000E-01 2.50000000E-01 6.25000000E-02 1.25000000E-01 3.12500000E-01 6.25000000E-02 1.25000000E-01 3.75000000E-01 6.25000000E-02 1.25000000E-01 4.37500000E-01 6.25000000E-02 1.25000000E-01 1.25000000E-01 1.25000000E-01 1.25000000E-01 1.87500000E-01 1.25000000E-01 1.25000000E-01 2.50000000E-01 1.25000000E-01 1.25000000E-01 3.12500000E-01 1.25000000E-01 1.25000000E-01 3.75000000E-01 1.25000000E-01 1.25000000E-01 4.37500000E-01 1.25000000E-01 1.25000000E-01 1.87500000E-01 1.87500000E-01 1.25000000E-01 2.50000000E-01 1.87500000E-01 1.25000000E-01 3.12500000E-01 1.87500000E-01 1.25000000E-01 3.75000000E-01 1.87500000E-01 1.25000000E-01 2.50000000E-01 2.50000000E-01 1.25000000E-01 3.12500000E-01 2.50000000E-01 1.25000000E-01 3.75000000E-01 2.50000000E-01 1.25000000E-01 3.12500000E-01 3.12500000E-01 1.25000000E-01 0.00000000E+00 0.00000000E+00 3.75000000E-01 6.25000000E-02 0.00000000E+00 3.75000000E-01 1.25000000E-01 0.00000000E+00 3.75000000E-01 1.87500000E-01 0.00000000E+00 3.75000000E-01 2.50000000E-01 0.00000000E+00 3.75000000E-01 3.12500000E-01 0.00000000E+00 3.75000000E-01 3.75000000E-01 0.00000000E+00 3.75000000E-01 4.37500000E-01 0.00000000E+00 3.75000000E-01 5.00000000E-01 0.00000000E+00 3.75000000E-01 6.25000000E-02 6.25000000E-02 3.75000000E-01 1.25000000E-01 6.25000000E-02 3.75000000E-01 1.87500000E-01 6.25000000E-02 3.75000000E-01 2.50000000E-01 6.25000000E-02 3.75000000E-01 3.12500000E-01 6.25000000E-02 3.75000000E-01 3.75000000E-01 6.25000000E-02 3.75000000E-01 4.37500000E-01 6.25000000E-02 3.75000000E-01 1.25000000E-01 1.25000000E-01 3.75000000E-01 1.87500000E-01 1.25000000E-01 3.75000000E-01 2.50000000E-01 1.25000000E-01 3.75000000E-01 3.12500000E-01 1.25000000E-01 3.75000000E-01 outvar1 : prtvol=0, do not print more k-points. kpt2 0.00000000E+00 0.00000000E+00 1.25000000E-01 6.25000000E-02 0.00000000E+00 1.25000000E-01 1.25000000E-01 0.00000000E+00 1.25000000E-01 1.87500000E-01 0.00000000E+00 1.25000000E-01 2.50000000E-01 0.00000000E+00 1.25000000E-01 3.12500000E-01 0.00000000E+00 1.25000000E-01 3.75000000E-01 0.00000000E+00 1.25000000E-01 4.37500000E-01 0.00000000E+00 1.25000000E-01 5.00000000E-01 0.00000000E+00 1.25000000E-01 -4.37500000E-01 0.00000000E+00 1.25000000E-01 -3.75000000E-01 0.00000000E+00 1.25000000E-01 -3.12500000E-01 0.00000000E+00 1.25000000E-01 -2.50000000E-01 0.00000000E+00 1.25000000E-01 -1.87500000E-01 0.00000000E+00 1.25000000E-01 -1.25000000E-01 0.00000000E+00 1.25000000E-01 -6.25000000E-02 0.00000000E+00 1.25000000E-01 0.00000000E+00 6.25000000E-02 1.25000000E-01 6.25000000E-02 6.25000000E-02 1.25000000E-01 1.25000000E-01 6.25000000E-02 1.25000000E-01 1.87500000E-01 6.25000000E-02 1.25000000E-01 2.50000000E-01 6.25000000E-02 1.25000000E-01 3.12500000E-01 6.25000000E-02 1.25000000E-01 3.75000000E-01 6.25000000E-02 1.25000000E-01 4.37500000E-01 6.25000000E-02 1.25000000E-01 5.00000000E-01 6.25000000E-02 1.25000000E-01 -4.37500000E-01 6.25000000E-02 1.25000000E-01 -3.75000000E-01 6.25000000E-02 1.25000000E-01 -3.12500000E-01 6.25000000E-02 1.25000000E-01 -2.50000000E-01 6.25000000E-02 1.25000000E-01 -1.87500000E-01 6.25000000E-02 1.25000000E-01 -1.25000000E-01 6.25000000E-02 1.25000000E-01 -6.25000000E-02 6.25000000E-02 1.25000000E-01 0.00000000E+00 1.25000000E-01 1.25000000E-01 6.25000000E-02 1.25000000E-01 1.25000000E-01 1.25000000E-01 1.25000000E-01 1.25000000E-01 1.87500000E-01 1.25000000E-01 1.25000000E-01 2.50000000E-01 1.25000000E-01 1.25000000E-01 3.12500000E-01 1.25000000E-01 1.25000000E-01 3.75000000E-01 1.25000000E-01 1.25000000E-01 4.37500000E-01 1.25000000E-01 1.25000000E-01 5.00000000E-01 1.25000000E-01 1.25000000E-01 -4.37500000E-01 1.25000000E-01 1.25000000E-01 -3.75000000E-01 1.25000000E-01 1.25000000E-01 -3.12500000E-01 1.25000000E-01 1.25000000E-01 -2.50000000E-01 1.25000000E-01 1.25000000E-01 -1.87500000E-01 1.25000000E-01 1.25000000E-01 -1.25000000E-01 1.25000000E-01 1.25000000E-01 -6.25000000E-02 1.25000000E-01 1.25000000E-01 0.00000000E+00 1.87500000E-01 1.25000000E-01 6.25000000E-02 1.87500000E-01 1.25000000E-01 outvar1 : prtvol=0, do not print more k-points. kpt3 0.00000000E+00 0.00000000E+00 1.25000000E-01 6.25000000E-02 0.00000000E+00 1.25000000E-01 1.25000000E-01 0.00000000E+00 1.25000000E-01 1.87500000E-01 0.00000000E+00 1.25000000E-01 2.50000000E-01 0.00000000E+00 1.25000000E-01 3.12500000E-01 0.00000000E+00 1.25000000E-01 3.75000000E-01 0.00000000E+00 1.25000000E-01 4.37500000E-01 0.00000000E+00 1.25000000E-01 5.00000000E-01 0.00000000E+00 1.25000000E-01 -4.37500000E-01 0.00000000E+00 1.25000000E-01 -3.75000000E-01 0.00000000E+00 1.25000000E-01 -3.12500000E-01 0.00000000E+00 1.25000000E-01 -2.50000000E-01 0.00000000E+00 1.25000000E-01 -1.87500000E-01 0.00000000E+00 1.25000000E-01 -1.25000000E-01 0.00000000E+00 1.25000000E-01 -6.25000000E-02 0.00000000E+00 1.25000000E-01 0.00000000E+00 6.25000000E-02 1.25000000E-01 6.25000000E-02 6.25000000E-02 1.25000000E-01 1.25000000E-01 6.25000000E-02 1.25000000E-01 1.87500000E-01 6.25000000E-02 1.25000000E-01 2.50000000E-01 6.25000000E-02 1.25000000E-01 3.12500000E-01 6.25000000E-02 1.25000000E-01 3.75000000E-01 6.25000000E-02 1.25000000E-01 4.37500000E-01 6.25000000E-02 1.25000000E-01 5.00000000E-01 6.25000000E-02 1.25000000E-01 -4.37500000E-01 6.25000000E-02 1.25000000E-01 -3.75000000E-01 6.25000000E-02 1.25000000E-01 -3.12500000E-01 6.25000000E-02 1.25000000E-01 -2.50000000E-01 6.25000000E-02 1.25000000E-01 -1.87500000E-01 6.25000000E-02 1.25000000E-01 -1.25000000E-01 6.25000000E-02 1.25000000E-01 -6.25000000E-02 6.25000000E-02 1.25000000E-01 0.00000000E+00 1.25000000E-01 1.25000000E-01 6.25000000E-02 1.25000000E-01 1.25000000E-01 1.25000000E-01 1.25000000E-01 1.25000000E-01 1.87500000E-01 1.25000000E-01 1.25000000E-01 2.50000000E-01 1.25000000E-01 1.25000000E-01 3.12500000E-01 1.25000000E-01 1.25000000E-01 3.75000000E-01 1.25000000E-01 1.25000000E-01 4.37500000E-01 1.25000000E-01 1.25000000E-01 5.00000000E-01 1.25000000E-01 1.25000000E-01 -4.37500000E-01 1.25000000E-01 1.25000000E-01 -3.75000000E-01 1.25000000E-01 1.25000000E-01 -3.12500000E-01 1.25000000E-01 1.25000000E-01 -2.50000000E-01 1.25000000E-01 1.25000000E-01 -1.87500000E-01 1.25000000E-01 1.25000000E-01 -1.25000000E-01 1.25000000E-01 1.25000000E-01 -6.25000000E-02 1.25000000E-01 1.25000000E-01 0.00000000E+00 1.87500000E-01 1.25000000E-01 6.25000000E-02 1.87500000E-01 1.25000000E-01 outvar1 : prtvol=0, do not print more k-points. kpt4 0.00000000E+00 0.00000000E+00 1.25000000E-01 6.25000000E-02 0.00000000E+00 1.25000000E-01 1.25000000E-01 0.00000000E+00 1.25000000E-01 1.87500000E-01 0.00000000E+00 1.25000000E-01 2.50000000E-01 0.00000000E+00 1.25000000E-01 3.12500000E-01 0.00000000E+00 1.25000000E-01 3.75000000E-01 0.00000000E+00 1.25000000E-01 4.37500000E-01 0.00000000E+00 1.25000000E-01 5.00000000E-01 0.00000000E+00 1.25000000E-01 -4.37500000E-01 0.00000000E+00 1.25000000E-01 -3.75000000E-01 0.00000000E+00 1.25000000E-01 -3.12500000E-01 0.00000000E+00 1.25000000E-01 -2.50000000E-01 0.00000000E+00 1.25000000E-01 -1.87500000E-01 0.00000000E+00 1.25000000E-01 -1.25000000E-01 0.00000000E+00 1.25000000E-01 -6.25000000E-02 0.00000000E+00 1.25000000E-01 0.00000000E+00 6.25000000E-02 1.25000000E-01 6.25000000E-02 6.25000000E-02 1.25000000E-01 1.25000000E-01 6.25000000E-02 1.25000000E-01 1.87500000E-01 6.25000000E-02 1.25000000E-01 2.50000000E-01 6.25000000E-02 1.25000000E-01 3.12500000E-01 6.25000000E-02 1.25000000E-01 3.75000000E-01 6.25000000E-02 1.25000000E-01 4.37500000E-01 6.25000000E-02 1.25000000E-01 5.00000000E-01 6.25000000E-02 1.25000000E-01 -4.37500000E-01 6.25000000E-02 1.25000000E-01 -3.75000000E-01 6.25000000E-02 1.25000000E-01 -3.12500000E-01 6.25000000E-02 1.25000000E-01 -2.50000000E-01 6.25000000E-02 1.25000000E-01 -1.87500000E-01 6.25000000E-02 1.25000000E-01 -1.25000000E-01 6.25000000E-02 1.25000000E-01 -6.25000000E-02 6.25000000E-02 1.25000000E-01 0.00000000E+00 1.25000000E-01 1.25000000E-01 6.25000000E-02 1.25000000E-01 1.25000000E-01 1.25000000E-01 1.25000000E-01 1.25000000E-01 1.87500000E-01 1.25000000E-01 1.25000000E-01 2.50000000E-01 1.25000000E-01 1.25000000E-01 3.12500000E-01 1.25000000E-01 1.25000000E-01 3.75000000E-01 1.25000000E-01 1.25000000E-01 4.37500000E-01 1.25000000E-01 1.25000000E-01 5.00000000E-01 1.25000000E-01 1.25000000E-01 -4.37500000E-01 1.25000000E-01 1.25000000E-01 -3.75000000E-01 1.25000000E-01 1.25000000E-01 -3.12500000E-01 1.25000000E-01 1.25000000E-01 -2.50000000E-01 1.25000000E-01 1.25000000E-01 -1.87500000E-01 1.25000000E-01 1.25000000E-01 -1.25000000E-01 1.25000000E-01 1.25000000E-01 -6.25000000E-02 1.25000000E-01 1.25000000E-01 0.00000000E+00 1.87500000E-01 1.25000000E-01 6.25000000E-02 1.87500000E-01 1.25000000E-01 outvar1 : prtvol=0, do not print more k-points. kpt5 0.00000000E+00 0.00000000E+00 1.25000000E-01 6.25000000E-02 0.00000000E+00 1.25000000E-01 1.25000000E-01 0.00000000E+00 1.25000000E-01 1.87500000E-01 0.00000000E+00 1.25000000E-01 2.50000000E-01 0.00000000E+00 1.25000000E-01 3.12500000E-01 0.00000000E+00 1.25000000E-01 3.75000000E-01 0.00000000E+00 1.25000000E-01 4.37500000E-01 0.00000000E+00 1.25000000E-01 5.00000000E-01 0.00000000E+00 1.25000000E-01 -4.37500000E-01 0.00000000E+00 1.25000000E-01 -3.75000000E-01 0.00000000E+00 1.25000000E-01 -3.12500000E-01 0.00000000E+00 1.25000000E-01 -2.50000000E-01 0.00000000E+00 1.25000000E-01 -1.87500000E-01 0.00000000E+00 1.25000000E-01 -1.25000000E-01 0.00000000E+00 1.25000000E-01 -6.25000000E-02 0.00000000E+00 1.25000000E-01 0.00000000E+00 6.25000000E-02 1.25000000E-01 6.25000000E-02 6.25000000E-02 1.25000000E-01 1.25000000E-01 6.25000000E-02 1.25000000E-01 1.87500000E-01 6.25000000E-02 1.25000000E-01 2.50000000E-01 6.25000000E-02 1.25000000E-01 3.12500000E-01 6.25000000E-02 1.25000000E-01 3.75000000E-01 6.25000000E-02 1.25000000E-01 4.37500000E-01 6.25000000E-02 1.25000000E-01 5.00000000E-01 6.25000000E-02 1.25000000E-01 -4.37500000E-01 6.25000000E-02 1.25000000E-01 -3.75000000E-01 6.25000000E-02 1.25000000E-01 -3.12500000E-01 6.25000000E-02 1.25000000E-01 -2.50000000E-01 6.25000000E-02 1.25000000E-01 -1.87500000E-01 6.25000000E-02 1.25000000E-01 -1.25000000E-01 6.25000000E-02 1.25000000E-01 -6.25000000E-02 6.25000000E-02 1.25000000E-01 0.00000000E+00 1.25000000E-01 1.25000000E-01 6.25000000E-02 1.25000000E-01 1.25000000E-01 1.25000000E-01 1.25000000E-01 1.25000000E-01 1.87500000E-01 1.25000000E-01 1.25000000E-01 2.50000000E-01 1.25000000E-01 1.25000000E-01 3.12500000E-01 1.25000000E-01 1.25000000E-01 3.75000000E-01 1.25000000E-01 1.25000000E-01 4.37500000E-01 1.25000000E-01 1.25000000E-01 5.00000000E-01 1.25000000E-01 1.25000000E-01 -4.37500000E-01 1.25000000E-01 1.25000000E-01 -3.75000000E-01 1.25000000E-01 1.25000000E-01 -3.12500000E-01 1.25000000E-01 1.25000000E-01 -2.50000000E-01 1.25000000E-01 1.25000000E-01 -1.87500000E-01 1.25000000E-01 1.25000000E-01 -1.25000000E-01 1.25000000E-01 1.25000000E-01 -6.25000000E-02 1.25000000E-01 1.25000000E-01 0.00000000E+00 1.87500000E-01 1.25000000E-01 6.25000000E-02 1.87500000E-01 1.25000000E-01 outvar1 : prtvol=0, do not print more k-points. kptrlen 5.14005506E+01 kptopt1 1 kptopt2 2 kptopt3 2 kptopt4 2 kptopt5 2 kptrlatt 16 0 0 0 16 0 0 0 4 P mkmem1 4 P mkmem2 32 P mkmem3 32 P mkmem4 32 P mkmem5 32 P mkqmem1 4 P mkqmem2 32 P mkqmem3 32 P mkqmem4 32 P mkqmem5 32 P mk1mem1 4 P mk1mem2 32 P mk1mem3 32 P mk1mem4 32 P mk1mem5 32 natom 4 nband1 12 nband2 8 nband3 8 nband4 8 nband5 8 ndtset 5 ngfft 32 32 90 nkpt1 60 nkpt2 512 nkpt3 512 nkpt4 512 nkpt5 512 nstep 100 nsym 24 ntypat 1 occ1 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 0.000000 0.000000 occ3 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 occ4 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 occ5 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 optdriver1 0 optdriver2 0 optdriver3 1 optdriver4 1 optdriver5 5 prepanl1 0 prepanl2 0 prepanl3 0 prepanl4 1 prepanl5 0 rfatpol1 1 1 rfatpol2 1 1 rfatpol3 1 1 rfatpol4 1 4 rfatpol5 1 1 rfdir1 0 0 0 rfdir2 0 0 0 rfdir3 1 1 1 rfdir4 1 1 1 rfdir5 0 0 0 rfelfd1 0 rfelfd2 0 rfelfd3 2 rfelfd4 3 rfelfd5 0 rfphon1 0 rfphon2 0 rfphon3 0 rfphon4 1 rfphon5 0 rf1atpol1 1 1 rf1atpol2 1 1 rf1atpol3 1 1 rf1atpol4 1 1 rf1atpol5 1 4 rf1dir1 0 0 0 rf1dir2 0 0 0 rf1dir3 0 0 0 rf1dir4 0 0 0 rf1dir5 1 1 1 rf1elfd1 0 rf1elfd2 0 rf1elfd3 0 rf1elfd4 0 rf1elfd5 1 rf1phon1 0 rf1phon2 0 rf1phon3 0 rf1phon4 0 rf1phon5 1 rf2dir1 0 0 0 rf2dir2 0 0 0 rf2dir3 0 0 0 rf2dir4 0 0 0 rf2dir5 1 1 1 rf2elfd1 0 rf2elfd2 0 rf2elfd3 0 rf2elfd4 0 rf2elfd5 1 rf3dir1 0 0 0 rf3dir2 0 0 0 rf3dir3 0 0 0 rf3dir4 0 0 0 rf3dir5 1 1 1 rf3elfd1 0 rf3elfd2 0 rf3elfd3 0 rf3elfd4 0 rf3elfd5 1 rprim 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 -5.0000000000E-01 8.6602540378E-01 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 shiftk 0.00000000E+00 0.00000000E+00 5.00000000E-01 spgroup 194 symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1 0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1 1 1 0 -1 0 0 0 0 1 -1 -1 0 1 0 0 0 0 -1 -1 0 0 1 1 0 0 0 1 1 0 0 -1 -1 0 0 0 -1 0 1 0 -1 -1 0 0 0 1 0 -1 0 1 1 0 0 0 -1 -1 -1 0 0 1 0 0 0 1 1 1 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 1 1 0 0 0 1 0 0 0 -1 0 -1 0 -1 0 0 0 0 1 0 1 0 1 0 0 0 0 -1 -1 -1 0 1 0 0 0 0 1 1 1 0 -1 0 0 0 0 -1 1 0 0 -1 -1 0 0 0 1 -1 0 0 1 1 0 0 0 -1 0 -1 0 1 1 0 0 0 1 0 1 0 -1 -1 0 0 0 -1 1 1 0 0 -1 0 0 0 1 -1 -1 0 0 1 0 0 0 -1 tnons 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 toldfe1 1.00000000E-12 Hartree toldfe2 0.00000000E+00 Hartree toldfe3 0.00000000E+00 Hartree toldfe4 0.00000000E+00 Hartree toldfe5 0.00000000E+00 Hartree tolvrs1 0.00000000E+00 tolvrs2 0.00000000E+00 tolvrs3 0.00000000E+00 tolvrs4 1.00000000E-12 tolvrs5 0.00000000E+00 tolwfr1 0.00000000E+00 tolwfr2 1.00000000E-22 tolwfr3 1.00000000E-22 tolwfr4 0.00000000E+00 tolwfr5 0.00000000E+00 typat 1 1 1 1 wtk1 0.00195 0.01172 0.01172 0.01172 0.01172 0.01172 0.01172 0.01172 0.00586 0.01172 0.02344 0.02344 0.02344 0.02344 0.02344 0.02344 0.01172 0.02344 0.02344 0.02344 0.02344 0.01172 0.01172 0.02344 0.02344 0.02344 0.01172 0.02344 0.01172 0.01172 0.00195 0.01172 0.01172 0.01172 0.01172 0.01172 0.01172 0.01172 0.00586 0.01172 0.02344 0.02344 0.02344 0.02344 0.02344 0.02344 0.01172 0.02344 0.02344 0.02344 outvar1 : prtvol=0, do not print more k-points. wtk2 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 outvar1 : prtvol=0, do not print more k-points. wtk3 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 outvar1 : prtvol=0, do not print more k-points. wtk4 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 outvar1 : prtvol=0, do not print more k-points. wtk5 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 outvar1 : prtvol=0, do not print more k-points. xangst 0.0000000000E+00 0.0000000000E+00 1.7000000000E+00 0.0000000000E+00 1.4147484756E+00 1.7000000000E+00 0.0000000000E+00 0.0000000000E+00 5.1000000000E+00 1.2252081198E+00 7.0737423780E-01 5.1000000000E+00 xcart 0.0000000000E+00 0.0000000000E+00 3.2125344125E+00 0.0000000000E+00 2.6734871546E+00 3.2125344125E+00 0.0000000000E+00 0.0000000000E+00 9.6376032375E+00 2.3153077926E+00 1.3367435773E+00 9.6376032375E+00 xred 0.0000000000E+00 0.0000000000E+00 2.5000000000E-01 3.3333333333E-01 6.6666666667E-01 2.5000000000E-01 0.0000000000E+00 0.0000000000E+00 7.5000000000E-01 6.6666666667E-01 3.3333333333E-01 7.5000000000E-01 znucl 6.00000 ================================================================================ -P-0000 leave_test : synchronization done... chkinp: machine precision is 2.2204460492503131E-16 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. -P-0000 -P-0000 ================================================================================ -P-0000 == DATASET 1 ================================================================== -P-0000 dtsetcopy : copying area algalch the actual size () of the index () differs from its standard size () dtsetcopy : copying area istwfk the actual size () of the index () differs from its standard size (<) dtsetcopy : copying area kberry the actual size () of the index () differs from its standard size () dtsetcopy : copying area nband the actual size () of the index () differs from its standard size () dtsetcopy : allocated densty= T dtsetcopy : copying area kpt the actual size () of the index () differs from its standard size (<) dtsetcopy : copying area kptns the actual size () of the index () differs from its standard size (<) dtsetcopy : copying area mixalch the actual size () of the index () differs from its standard size () dtsetcopy : copying area mixalch the actual size () of the index () differs from its standard size () dtsetcopy : copying area occ_orig the actual size () of the index () differs from its standard size (Ð) dtsetcopy : copying area shiftk the actual size () of the index () differs from its standard size () dtsetcopy : copying area wtk the actual size () of the index () differs from its standard size (<) getdim_nloc : deduce lmnmax = 1, lnmax = 1, lmnmaxso= 1, lnmaxso= 1. distrb2: enter mpi_enreg%parareel= 0 mpi_enreg%paralbd= 0 mpi_enreg%paral_compil_respfn= 0 distrb2: WARNING - nkpt*nsppol is not a multiple of nproc The k-point parallelisation is not efficient. distrb2: exit Unit cell volume ucvol= 2.3862496E+02 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 1.20000000E+02 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 32 32 90 ecut(hartree)= 55.125 => boxcut(ratio)= 2.06763 -P-0000 leave_test : synchronization done... kpgio: loop on k-points done in parallel - pspatm: opening atomic psp file 6c.pspnc Troullier-Martins psp for element C Thu Oct 27 17:29:33 EDT 1994 6.00000 4.00000 940714 znucl, zion, pspdat 1 1 1 1 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well pspatm: WARNING - Pseudopotential file pspxc= 1, not equal to input ixc= 7. These parameters must agree to get the same xc in ABINIT code as in psp construction. Action : check psp design or input file. Assume experienced user. Execution will continue. 0 10.372 24.987 1 1.4850707 l,e99.0,e99.9,nproj,rcpsp 0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm 1 15.431 21.987 0 1.4850707 l,e99.0,e99.9,nproj,rcpsp 0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm 0.83985002509544 0.99012430797080 0.51184907750884 rchrg,fchrg,qchrg pspatm: epsatm= 0.92590353 --- l ekb(1:nproj) --> 0 4.921466 pspatm: atomic psp has been read and splines computed 5.92578259E+01 ecore*ucvol(ha*bohr**3) -P-0000 wfconv: 12 bands initialized randomly with npw= 4693, for ikpt= 1 -P-0000 wfconv: 12 bands initialized randomly with npw= 4697, for ikpt= 2 -P-0000 wfconv: 12 bands initialized randomly with npw= 4675, for ikpt= 3 -P-0000 wfconv: 12 bands initialized randomly with npw= 4665, for ikpt= 4 -P-0000 leave_test : synchronization done... newkpt: loop on k-points done in parallel pareigocc : MPI_ALLREDUCE setup2: Arith. and geom. avg. npw (full set) are 4665.238 4665.231 symatm: atom number 1 is reached starting at atom 1 3 3 1 3 1 1 3 1 3 3 1 3 1 1 3 1 3 3 1 3 1 1 3 symatm: atom number 2 is reached starting at atom 2 4 4 2 4 2 2 4 2 4 4 2 4 2 2 4 2 4 4 2 4 2 2 4 symatm: atom number 3 is reached starting at atom 3 1 1 3 1 3 3 1 3 1 1 3 1 3 3 1 3 1 1 3 1 3 3 1 symatm: atom number 4 is reached starting at atom 4 2 2 4 2 4 4 2 4 2 2 4 2 4 4 2 4 2 2 4 2 4 4 2 initro : for itypat= 1, take decay length= 0.7000, initro : indeed, coreel= 2.0000, nval= 4 and densty= 0.0000E+00. ================================================================================ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 32 32 90 ecut(hartree)= 50.000 => boxcut(ratio)= 2.17101 ewald : nr and ng are 3 and 33 setvtr : computed rhohxc ITER STEP NUMBER 1 vtorho : nnsclo_now= 2, note that nnsclo,dbl_nnsclo,istep= 0 0 1 -P-0000 leave_test : synchronization done... vtorho: loop on k-points and spins done in parallel ,Min el dens= 2.6050E-03 el/bohr^3 at reduced coord. 0.6563 0.3125 0.0222 ,Max el dens= 3.6325E-01 el/bohr^3 at reduced coord. 0.9063 0.8125 0.7556 ETOT 1 -24.112029459496 -2.411E+01 8.610E-02 3.877E+02 1.125E-31 1.125E-31 scprqt: = -3.9099318E-01 hartree Simple mixing update: residual square of the potential : 38.99308837356929 ITER STEP NUMBER 2 vtorho : nnsclo_now= 2, note that nnsclo,dbl_nnsclo,istep= 0 0 2 -P-0000 leave_test : synchronization done... vtorho: loop on k-points and spins done in parallel ,Min el dens= 2.8869E-03 el/bohr^3 at reduced coord. 0.6563 0.3125 0.0222 ,Max el dens= 3.5226E-01 el/bohr^3 at reduced coord. 0.9063 0.8125 0.7556 ETOT 2 -24.153133305255 -4.110E-02 8.950E-03 1.058E+02 1.704E-31 1.704E-31 scprqt: = -3.9429269E-01 hartree Pulay update with 1 previous iterations: mixing of old trial potential : alpha(m:m-4)= 1.99 -0.985 ITER STEP NUMBER 3 vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 3 -P-0000 leave_test : synchronization done... vtorho: loop on k-points and spins done in parallel ,Min el dens= 3.3491E-03 el/bohr^3 at reduced coord. 0.6563 0.3125 0.0222 ,Max el dens= 3.4254E-01 el/bohr^3 at reduced coord. 0.9063 0.8125 0.7556 ETOT 3 -24.159383328854 -6.250E-03 2.813E-03 1.837E+00 5.574E-31 4.918E-31 scprqt: = -3.9774212E-01 hartree Pulay update with 2 previous iterations: mixing of old trial potential : alpha(m:m-4)= 2.16 -2.26 1.10 ITER STEP NUMBER 4 vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 4 -P-0000 leave_test : synchronization done... vtorho: loop on k-points and spins done in parallel ,Min el dens= 3.4078E-03 el/bohr^3 at reduced coord. 0.6563 0.3125 0.0222 ,Max el dens= 3.4354E-01 el/bohr^3 at reduced coord. 0.9063 0.8125 0.7556 ETOT 4 -24.159445500445 -6.217E-05 1.131E-03 1.007E-01 4.918E-31 0.000E+00 scprqt: = -3.9788447E-01 hartree Pulay update with 3 previous iterations: mixing of old trial potential : alpha(m:m-4)= 0.995 0.222 -0.414 0.198 ITER STEP NUMBER 5 vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 5 -P-0000 leave_test : synchronization done... vtorho: loop on k-points and spins done in parallel ,Min el dens= 3.4243E-03 el/bohr^3 at reduced coord. 0.6563 0.3125 0.0222 ,Max el dens= 3.4348E-01 el/bohr^3 at reduced coord. 0.9063 0.8125 0.7556 ETOT 5 -24.159449331673 -3.831E-06 6.407E-04 8.131E-03 1.125E-31 1.125E-31 scprqt: = -3.9794289E-01 hartree Pulay update with 4 previous iterations: mixing of old trial potential : alpha(m:m-4)= 1.79 -0.787 -0.141 0.260 -0.124 ITER STEP NUMBER 6 vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 6 -P-0000 leave_test : synchronization done... vtorho: loop on k-points and spins done in parallel ,Min el dens= 3.4285E-03 el/bohr^3 at reduced coord. 0.6563 0.3125 0.0222 ,Max el dens= 3.4347E-01 el/bohr^3 at reduced coord. 0.9063 0.8125 0.7556 ETOT 6 -24.159449648904 -3.172E-07 1.220E-03 4.957E-04 1.023E-31 1.125E-31 scprqt: = -3.9796035E-01 hartree Pulay update with 5 previous iterations: mixing of old trial potential : alpha(m:m-4)= 1.50 -0.714 0.212 0.229E-01 -0.402E-01 ITER STEP NUMBER 7 vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 7 -P-0000 leave_test : synchronization done... vtorho: loop on k-points and spins done in parallel ,Min el dens= 3.4277E-03 el/bohr^3 at reduced coord. 0.6563 0.3125 0.0222 ,Max el dens= 3.4348E-01 el/bohr^3 at reduced coord. 0.9063 0.8125 0.7556 ETOT 7 -24.159449674113 -2.521E-08 5.369E-04 2.084E-05 2.251E-31 1.125E-31 scprqt: = -3.9795705E-01 hartree Pulay update with 6 previous iterations: mixing of old trial potential : alpha(m:m-4)= 2.07 -1.50 0.583 -0.151 0.664E-02 ITER STEP NUMBER 8 vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 8 -P-0000 leave_test : synchronization done... vtorho: loop on k-points and spins done in parallel ,Min el dens= 3.4278E-03 el/bohr^3 at reduced coord. 0.6563 0.3125 0.0222 ,Max el dens= 3.4348E-01 el/bohr^3 at reduced coord. 0.9063 0.8125 0.7556 ETOT 8 -24.159449675261 -1.148E-09 3.705E-04 6.395E-08 1.125E-31 0.000E+00 scprqt: = -3.9795780E-01 hartree Pulay update with 7 previous iterations: mixing of old trial potential : alpha(m:m-4)= 2.40 -2.88 2.09 -0.823 0.218 ITER STEP NUMBER 9 vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 9 -P-0000 leave_test : synchronization done... vtorho: loop on k-points and spins done in parallel ,Min el dens= 3.4278E-03 el/bohr^3 at reduced coord. 0.6563 0.3125 0.0222 ,Max el dens= 3.4348E-01 el/bohr^3 at reduced coord. 0.9063 0.8125 0.7556 ETOT 9 -24.159449675252 8.992E-12 3.468E-04 7.334E-08 1.125E-31 1.125E-31 scprqt: = -3.9795772E-01 hartree Pulay update with 7 previous iterations: mixing of old trial potential : alpha(m:m-4)= 0.981 0.544E-01 -0.813E-01 0.634E-01 -0.216E-01 ITER STEP NUMBER 10 vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 10 -P-0000 leave_test : synchronization done... vtorho: loop on k-points and spins done in parallel ,Min el dens= 3.4278E-03 el/bohr^3 at reduced coord. 0.6563 0.3125 0.0222 ,Max el dens= 3.4348E-01 el/bohr^3 at reduced coord. 0.9063 0.8125 0.7556 ETOT 10 -24.159449675266 -1.386E-11 3.022E-04 1.253E-10 1.125E-31 0.000E+00 scprqt: = -3.9795779E-01 hartree Pulay update with 7 previous iterations: mixing of old trial potential : alpha(m:m-4)= 2.18 -1.19 0.112E-01 -0.658E-02 0.168E-03 ITER STEP NUMBER 11 vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 11 -P-0000 leave_test : synchronization done... vtorho: loop on k-points and spins done in parallel ,Min el dens= 3.4278E-03 el/bohr^3 at reduced coord. 0.6563 0.3125 0.0222 ,Max el dens= 3.4348E-01 el/bohr^3 at reduced coord. 0.9063 0.8125 0.7556 ETOT 11 -24.159449675265 5.720E-13 1.769E-04 3.560E-11 1.125E-31 1.125E-31 scprqt: = -3.9795779E-01 hartree Pulay update with 7 previous iterations: mixing of old trial potential : alpha(m:m-4)= 1.07 -0.338E-01 -0.354E-01 0.174E-02 0.109E-02 ITER STEP NUMBER 12 vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 12 -P-0000 leave_test : synchronization done... vtorho: loop on k-points and spins done in parallel ,Min el dens= 3.4278E-03 el/bohr^3 at reduced coord. 0.6563 0.3125 0.0222 ,Max el dens= 3.4348E-01 el/bohr^3 at reduced coord. 0.9063 0.8125 0.7556 ETOT 12 -24.159449675266 -8.775E-13 2.782E-04 1.157E-13 1.125E-31 0.000E+00 scprqt: = -3.9795779E-01 hartree At SCF step 12, etot is converged : for the second time, diff in etot= 8.775E-13 < toldfe= 1.000E-12 forstrnps: loop on k-points and spins done in parallel -P-0000 leave_test : synchronization done... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -2.44246307E-10 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -2.44246307E-10 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 1.51296877E-05 sigma(2 1)= 0.00000000E+00 afterscfloop : fred= 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 ioarr: writing density data ioarr: file name is graphite_Ramano_DS1_DEN ioarr: data written to disk file graphite_Ramano_DS1_DEN -P-0000 leave_test : synchronization done... ================================================================================ ----iterations are completed or convergence reached---- outwf : write wavefunction to file graphite_Ramano_DS1_WFK -P-0000 leave_test : synchronization done... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -2.44246307E-10 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -2.44246307E-10 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 1.51296877E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -1.4837E-01 GPa] - sigma(1 1)= -7.18597352E-06 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= -7.18597351E-06 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 4.45130722E-01 sigma(2 1)= 0.00000000E+00 gstate : exiting driver : after respfn driver : 0 driver : 1 driver : 2 -P-0000 -P-0000 ================================================================================ -P-0000 == DATASET 2 ================================================================== -P-0000 dtsetcopy : copying area algalch the actual size () of the index () differs from its standard size () dtsetcopy : copying area kberry the actual size () of the index () differs from its standard size () dtsetcopy : copying area nband the actual size () of the index () differs from its standard size () dtsetcopy : allocated densty= T dtsetcopy : copying area mixalch the actual size () of the index () differs from its standard size () dtsetcopy : copying area mixalch the actual size () of the index () differs from its standard size () dtsetcopy : copying area occ_orig the actual size () of the index () differs from its standard size () dtsetcopy : copying area shiftk the actual size () of the index () differs from its standard size () mkfilename : getwfk/=0, take file _WFK from output of DATASET 1. mkfilename : getden/=0, take file _DEN from output of DATASET 1. getdim_nloc : deduce lmnmax = 1, lnmax = 1, lmnmaxso= 1, lnmaxso= 1. distrb2: enter mpi_enreg%parareel= 0 mpi_enreg%paralbd= 0 mpi_enreg%paral_compil_respfn= 0 distrb2: exit Unit cell volume ucvol= 2.3862496E+02 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 1.20000000E+02 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 32 32 90 ecut(hartree)= 55.125 => boxcut(ratio)= 2.06763 -P-0000 leave_test : synchronization done... kpgio: loop on k-points done in parallel -P-0000 -P-0000 ================================================================================ -P-0000 -P-0000 - hdr_check: checking restart file header for consistency - -P-0000 -P-0000 -P-0000 current calculation restart file -P-0000 ------------------- ------------ -P-0000 -P-0000 calculation expects a wf_planewave | input file contains a wf_planewave -P-0000 . ABINIT code version 5.4.4 | ABINIT code version 5.4.4 -P-0000 . date 20081122 bantot 4096 natom 4 | date 20081122 bantot 720 natom 4 -P-0000 nkpt 512 nsym 24 ngfft 32, 32, 90 | nkpt 60 nsym 24 ngfft 32, 32, 90 -P-0000 ntypat 1 ecut_eff 55.1250000 | ntypat 1 ecut_eff 55.1250000 -P-0000 usepaw 0 | usepaw 0 -P-0000 usewvl 0 | usewvl 0 -P-0000 rprimd: | rprimd: -P-0000 4.6306156 0.0000000 0.0000000 | 4.6306156 0.0000000 0.0000000 -P-0000 -2.3153078 4.0102307 0.0000000 | -2.3153078 4.0102307 0.0000000 -P-0000 0.0000000 0.0000000 12.8501377 | 0.0000000 0.0000000 12.8501377 -P-0000 -P-0000 hdr_check: WARNING - -P-0000 input nkpt= 512 not equal disk file nkpt= 60 -P-0000 symafm: | symafm: -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 symrel: | symrel: -P-0000 1 0 0 0 1 0 0 0 1 | 1 0 0 0 1 0 0 0 1 -P-0000 -1 0 0 0 -1 0 0 0 -1 | -1 0 0 0 -1 0 0 0 -1 -P-0000 0 1 0 1 0 0 0 0 1 | 0 1 0 1 0 0 0 0 1 -P-0000 0 -1 0 -1 0 0 0 0 -1 | 0 -1 0 -1 0 0 0 0 -1 -P-0000 1 1 0 -1 0 0 0 0 1 | 1 1 0 -1 0 0 0 0 1 -P-0000 -1 -1 0 1 0 0 0 0 -1 | -1 -1 0 1 0 0 0 0 -1 -P-0000 -1 0 0 1 1 0 0 0 1 | -1 0 0 1 1 0 0 0 1 -P-0000 1 0 0 -1 -1 0 0 0 -1 | 1 0 0 -1 -1 0 0 0 -1 -P-0000 0 1 0 -1 -1 0 0 0 1 | 0 1 0 -1 -1 0 0 0 1 -P-0000 0 -1 0 1 1 0 0 0 -1 | 0 -1 0 1 1 0 0 0 -1 -P-0000 -1 -1 0 0 1 0 0 0 1 | -1 -1 0 0 1 0 0 0 1 -P-0000 1 1 0 0 -1 0 0 0 -1 | 1 1 0 0 -1 0 0 0 -1 -P-0000 -1 0 0 0 -1 0 0 0 1 | -1 0 0 0 -1 0 0 0 1 -P-0000 1 0 0 0 1 0 0 0 -1 | 1 0 0 0 1 0 0 0 -1 -P-0000 0 -1 0 -1 0 0 0 0 1 | 0 -1 0 -1 0 0 0 0 1 -P-0000 0 1 0 1 0 0 0 0 -1 | 0 1 0 1 0 0 0 0 -1 -P-0000 -1 -1 0 1 0 0 0 0 1 | -1 -1 0 1 0 0 0 0 1 -P-0000 1 1 0 -1 0 0 0 0 -1 | 1 1 0 -1 0 0 0 0 -1 -P-0000 1 0 0 -1 -1 0 0 0 1 | 1 0 0 -1 -1 0 0 0 1 -P-0000 -1 0 0 1 1 0 0 0 -1 | -1 0 0 1 1 0 0 0 -1 -P-0000 0 -1 0 1 1 0 0 0 1 | 0 -1 0 1 1 0 0 0 1 -P-0000 0 1 0 -1 -1 0 0 0 -1 | 0 1 0 -1 -1 0 0 0 -1 -P-0000 1 1 0 0 -1 0 0 0 1 | 1 1 0 0 -1 0 0 0 1 -P-0000 -1 -1 0 0 1 0 0 0 -1 | -1 -1 0 0 1 0 0 0 -1 -P-0000 typat: | typat: -P-0000 1 1 1 1 | 1 1 1 1 -P-0000 so_psp : | so_psp : -P-0000 1 | 1 -P-0000 tnons: | tnons: -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 znucl: | znucl: -P-0000 6.00 | 6.00 -P-0000 pseudopotential atom type 1: | pseudopotential atom type 1: -P-0000 pspso 0 pspxc 1 | pspso 0 pspxc 1 -P-0000 pspdat 940714 pspcod 1 zion 4.0 | pspdat 940714 pspcod 1 zion 4.0 -P-0000 xred: | xred: -P-0000 0.0000000 0.0000000 0.2500000 | 0.0000000 0.0000000 0.2500000 -P-0000 0.3333333 0.6666667 0.2500000 | 0.3333333 0.6666667 0.2500000 -P-0000 0.0000000 0.0000000 0.7500000 | 0.0000000 0.0000000 0.7500000 -P-0000 0.6666667 0.3333333 0.7500000 | 0.6666667 0.3333333 0.7500000 -P-0000 -P-0000 hdr_check: WARNING - -P-0000 Restart of self-consistent calculation need translated wavefunctions. -P-0000 Indeed, critical differences between current calculation and -P-0000 restart file have been detected in: -P-0000 * the number, position, or weight of k-points -P-0000 * the format of wavefunctions (istwfk) -P-0000 ================================================================================ wfsinp : enter -P-0000 initwf : disk file gives npw= 4693 nband= 12 for k pt number= 1 -P-0000 -P-0000 initwf: COMMENT - -P-0000 For k pt number 1 disk file has 12 bands -P-0000 but input file gave nband= 8. -P-0000 This is not fatal. -P-0000 Bands are skipped or filled with random numbers. -P-0000 initwf : 12 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4697 nband= 12 for k pt number= 2 -P-0000 -P-0000 initwf: COMMENT - -P-0000 For k pt number 2 disk file has 12 bands -P-0000 but input file gave nband= 8. -P-0000 This is not fatal. -P-0000 Bands are skipped or filled with random numbers. -P-0000 initwf : 12 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4675 nband= 12 for k pt number= 3 -P-0000 -P-0000 initwf: COMMENT - -P-0000 For k pt number 3 disk file has 12 bands -P-0000 but input file gave nband= 8. -P-0000 This is not fatal. -P-0000 Bands are skipped or filled with random numbers. -P-0000 initwf : 12 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4665 nband= 12 for k pt number= 4 -P-0000 -P-0000 initwf: COMMENT - -P-0000 For k pt number 4 disk file has 12 bands -P-0000 but input file gave nband= 8. -P-0000 This is not fatal. -P-0000 Bands are skipped or filled with random numbers. -P-0000 initwf : 12 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4661 nband= 12 for k pt number= 5 -P-0000 -P-0000 initwf: COMMENT - -P-0000 For k pt number 5 disk file has 12 bands -P-0000 but input file gave nband= 8. -P-0000 This is not fatal. -P-0000 Bands are skipped or filled with random numbers. -P-0000 initwf : 12 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4655 nband= 12 for k pt number= 6 -P-0000 -P-0000 initwf: COMMENT - -P-0000 For k pt number 6 disk file has 12 bands -P-0000 but input file gave nband= 8. -P-0000 This is not fatal. -P-0000 Bands are skipped or filled with random numbers. -P-0000 initwf : 12 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4663 nband= 12 for k pt number= 7 -P-0000 -P-0000 initwf: COMMENT - -P-0000 For k pt number 7 disk file has 12 bands -P-0000 but input file gave nband= 8. -P-0000 This is not fatal. -P-0000 Bands are skipped or filled with random numbers. -P-0000 initwf : 12 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4674 nband= 12 for k pt number= 8 -P-0000 -P-0000 initwf: COMMENT - -P-0000 For k pt number 8 disk file has 12 bands -P-0000 but input file gave nband= 8. -P-0000 This is not fatal. -P-0000 Bands are skipped or filled with random numbers. -P-0000 initwf : 12 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4676 nband= 12 for k pt number= 9 -P-0000 -P-0000 initwf: COMMENT - -P-0000 For k pt number 9 disk file has 12 bands -P-0000 but input file gave nband= 8. -P-0000 This is not fatal. -P-0000 Bands are skipped or filled with random numbers. -P-0000 initwf : 12 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4685 nband= 12 for k pt number= 10 -P-0000 -P-0000 initwf: COMMENT - -P-0000 For k pt number 10 disk file has 12 bands -P-0000 but input file gave nband= 8. -P-0000 This is not fatal. -P-0000 Bands are skipped or filled with random numbers. -P-0000 initwf : 12 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4665 nband= 12 for k pt number= 11 -P-0000 -P-0000 initwf: COMMENT - -P-0000 For k pt number 11 disk file has 12 bands -P-0000 but input file gave nband= 8. -P-0000 This is not fatal. -P-0000 Bands are skipped or filled with random numbers. -P-0000 initwf : 12 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4651 nband= 12 for k pt number= 12 -P-0000 -P-0000 initwf: COMMENT - -P-0000 For k pt number 12 disk file has 12 bands -P-0000 but input file gave nband= 8. -P-0000 This is not fatal. -P-0000 Bands are skipped or filled with random numbers. -P-0000 initwf : 12 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4657 nband= 12 for k pt number= 13 -P-0000 -P-0000 initwf: COMMENT - -P-0000 For k pt number 13 disk file has 12 bands -P-0000 but input file gave nband= 8. -P-0000 This is not fatal. -P-0000 Bands are skipped or filled with random numbers. -P-0000 initwf : 12 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4659 nband= 12 for k pt number= 14 -P-0000 -P-0000 initwf: COMMENT - -P-0000 For k pt number 14 disk file has 12 bands -P-0000 but input file gave nband= 8. -P-0000 This is not fatal. -P-0000 Bands are skipped or filled with random numbers. -P-0000 initwf : 12 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4666 nband= 12 for k pt number= 15 -P-0000 -P-0000 initwf: COMMENT - -P-0000 For k pt number 15 disk file has 12 bands -P-0000 but input file gave nband= 8. -P-0000 This is not fatal. -P-0000 Bands are skipped or filled with random numbers. -P-0000 initwf : 12 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4673 nband= 12 for k pt number= 16 -P-0000 -P-0000 initwf: COMMENT - -P-0000 For k pt number 16 disk file has 12 bands -P-0000 but input file gave nband= 8. -P-0000 This is not fatal. -P-0000 Bands are skipped or filled with random numbers. -P-0000 initwf : 12 bands have been initialized from disk -P-0000 leave_test : synchronization done... wfsinp: loop on k-points and spins done in parallel pareigocc : MPI_ALLREDUCE -P-0000 leave_test : synchronization done... wfsinp: loop on k-points done in parallel -P-0000 - newkpt: read input wf with ikpt,npw= 1 4693, make ikpt,npw= 1 4693 -P-0000 - newkpt: read input wf with ikpt,npw= 2 4697, make ikpt,npw= 2 4697 -P-0000 - newkpt: read input wf with ikpt,npw= 3 4675, make ikpt,npw= 3 4675 -P-0000 - newkpt: read input wf with ikpt,npw= 4 4665, make ikpt,npw= 4 4665 -P-0000 - newkpt: read input wf with ikpt,npw= 5 4661, make ikpt,npw= 5 4661 -P-0000 - newkpt: read input wf with ikpt,npw= 6 4655, make ikpt,npw= 6 4655 -P-0000 - newkpt: read input wf with ikpt,npw= 7 4663, make ikpt,npw= 7 4663 -P-0000 - newkpt: read input wf with ikpt,npw= 8 4674, make ikpt,npw= 8 4674 -P-0000 - newkpt: read input wf with ikpt,npw= 9 4676, make ikpt,npw= 9 4676 -P-0000 - newkpt: read input wf with ikpt,npw= 8 4674, make ikpt,npw= 10 4674 -P-0000 - newkpt: read input wf with ikpt,npw= 7 4663, make ikpt,npw= 11 4663 -P-0000 - newkpt: read input wf with ikpt,npw= 6 4655, make ikpt,npw= 12 4655 -P-0000 - newkpt: read input wf with ikpt,npw= 5 4661, make ikpt,npw= 13 4661 -P-0000 - newkpt: read input wf with ikpt,npw= 4 4665, make ikpt,npw= 14 4665 -P-0000 - newkpt: read input wf with ikpt,npw= 3 4675, make ikpt,npw= 15 4675 -P-0000 - newkpt: read input wf with ikpt,npw= 2 4697, make ikpt,npw= 16 4697 -P-0000 - newkpt: read input wf with ikpt,npw= 2 4697, make ikpt,npw= 17 4697 -P-0000 - newkpt: read input wf with ikpt,npw= 10 4685, make ikpt,npw= 18 4685 -P-0000 - newkpt: read input wf with ikpt,npw= 11 4665, make ikpt,npw= 19 4665 -P-0000 - newkpt: read input wf with ikpt,npw= 12 4651, make ikpt,npw= 20 4651 -P-0000 - newkpt: read input wf with ikpt,npw= 13 4657, make ikpt,npw= 21 4657 -P-0000 - newkpt: read input wf with ikpt,npw= 14 4659, make ikpt,npw= 22 4659 -P-0000 - newkpt: read input wf with ikpt,npw= 15 4666, make ikpt,npw= 23 4666 -P-0000 - newkpt: read input wf with ikpt,npw= 16 4673, make ikpt,npw= 24 4673 -P-0000 - newkpt: read input wf with ikpt,npw= 16 4673, make ikpt,npw= 25 4673 -P-0000 - newkpt: read input wf with ikpt,npw= 15 4666, make ikpt,npw= 26 4666 -P-0000 - newkpt: read input wf with ikpt,npw= 14 4659, make ikpt,npw= 27 4659 -P-0000 - newkpt: read input wf with ikpt,npw= 13 4657, make ikpt,npw= 28 4657 -P-0000 - newkpt: read input wf with ikpt,npw= 12 4651, make ikpt,npw= 29 4651 -P-0000 - newkpt: read input wf with ikpt,npw= 11 4665, make ikpt,npw= 30 4665 -P-0000 - newkpt: read input wf with ikpt,npw= 10 4685, make ikpt,npw= 31 4685 -P-0000 - newkpt: read input wf with ikpt,npw= 2 4697, make ikpt,npw= 32 4697 -P-0000 leave_test : synchronization done... newkpt: loop on k-points done in parallel pareigocc : MPI_ALLREDUCE symatm: atom number 1 is reached starting at atom 1 3 3 1 3 1 1 3 1 3 3 1 3 1 1 3 1 3 3 1 3 1 1 3 symatm: atom number 2 is reached starting at atom 2 4 4 2 4 2 2 4 2 4 4 2 4 2 2 4 2 4 4 2 4 2 2 4 symatm: atom number 3 is reached starting at atom 3 1 1 3 1 3 3 1 3 1 1 3 1 3 3 1 3 1 1 3 1 3 3 1 symatm: atom number 4 is reached starting at atom 4 2 2 4 2 4 4 2 4 2 2 4 2 4 4 2 4 2 2 4 2 4 4 2 ioarr: reading density data ioarr: file name is graphite_Ramano_DS1_DEN ================================================================================ - hdr_check: checking restart file header for consistency - current calculation restart file ------------------- ------------ calculation expects a density | input file contains a density . ABINIT code version 5.4.4 | ABINIT code version 5.4.4 . date 20081122 bantot 4096 natom 4 | date 20081122 bantot 720 natom 4 nkpt 512 nsym 24 ngfft 32, 32, 90 | nkpt 60 nsym 24 ngfft 32, 32, 90 ntypat 1 ecut_eff 55.1250000 | ntypat 1 ecut_eff 55.1250000 usepaw 0 | usepaw 0 usewvl 0 | usewvl 0 rprimd: | rprimd: 4.6306156 0.0000000 0.0000000 | 4.6306156 0.0000000 0.0000000 -2.3153078 4.0102307 0.0000000 | -2.3153078 4.0102307 0.0000000 0.0000000 0.0000000 12.8501377 | 0.0000000 0.0000000 12.8501377 symafm: | symafm: 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 symrel: | symrel: 1 0 0 0 1 0 0 0 1 | 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1 | -1 0 0 0 -1 0 0 0 -1 0 1 0 1 0 0 0 0 1 | 0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1 | 0 -1 0 -1 0 0 0 0 -1 1 1 0 -1 0 0 0 0 1 | 1 1 0 -1 0 0 0 0 1 -1 -1 0 1 0 0 0 0 -1 | -1 -1 0 1 0 0 0 0 -1 -1 0 0 1 1 0 0 0 1 | -1 0 0 1 1 0 0 0 1 1 0 0 -1 -1 0 0 0 -1 | 1 0 0 -1 -1 0 0 0 -1 0 1 0 -1 -1 0 0 0 1 | 0 1 0 -1 -1 0 0 0 1 0 -1 0 1 1 0 0 0 -1 | 0 -1 0 1 1 0 0 0 -1 -1 -1 0 0 1 0 0 0 1 | -1 -1 0 0 1 0 0 0 1 1 1 0 0 -1 0 0 0 -1 | 1 1 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 1 | -1 0 0 0 -1 0 0 0 1 1 0 0 0 1 0 0 0 -1 | 1 0 0 0 1 0 0 0 -1 0 -1 0 -1 0 0 0 0 1 | 0 -1 0 -1 0 0 0 0 1 0 1 0 1 0 0 0 0 -1 | 0 1 0 1 0 0 0 0 -1 -1 -1 0 1 0 0 0 0 1 | -1 -1 0 1 0 0 0 0 1 1 1 0 -1 0 0 0 0 -1 | 1 1 0 -1 0 0 0 0 -1 1 0 0 -1 -1 0 0 0 1 | 1 0 0 -1 -1 0 0 0 1 -1 0 0 1 1 0 0 0 -1 | -1 0 0 1 1 0 0 0 -1 0 -1 0 1 1 0 0 0 1 | 0 -1 0 1 1 0 0 0 1 0 1 0 -1 -1 0 0 0 -1 | 0 1 0 -1 -1 0 0 0 -1 1 1 0 0 -1 0 0 0 1 | 1 1 0 0 -1 0 0 0 1 -1 -1 0 0 1 0 0 0 -1 | -1 -1 0 0 1 0 0 0 -1 typat: | typat: 1 1 1 1 | 1 1 1 1 so_psp : | so_psp : 1 | 1 tnons: | tnons: 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 znucl: | znucl: 6.00 | 6.00 pseudopotential atom type 1: | pseudopotential atom type 1: pspso 0 pspxc 1 | pspso 0 pspxc 1 pspdat 940714 pspcod 1 zion 4.0 | pspdat 940714 pspcod 1 zion 4.0 xred: | xred: 0.0000000 0.0000000 0.2500000 | 0.0000000 0.0000000 0.2500000 0.3333333 0.6666667 0.2500000 | 0.3333333 0.6666667 0.2500000 0.0000000 0.0000000 0.7500000 | 0.0000000 0.0000000 0.7500000 0.6666667 0.3333333 0.7500000 | 0.6666667 0.3333333 0.7500000 hdr_check: Density/Potential file is OK for restart of calculation ================================================================================ ioarr: data read from disk file graphite_Ramano_DS1_DEN ================================================================================ getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 32 32 90 ecut(hartree)= 50.000 => boxcut(ratio)= 2.17101 ewald : nr and ng are 3 and 33 setvtr : computed rhohxc vtorho : nnsclo_now=100, note that nnsclo,dbl_nnsclo,istep= 0 0 1 -P-0000 leave_test : synchronization done... vtorho: loop on k-points and spins done in parallel afterscfloop : fred= 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 ioarr: writing density data ioarr: file name is graphite_Ramano_DS2_DEN ioarr: data written to disk file graphite_Ramano_DS2_DEN -P-0000 leave_test : synchronization done... ================================================================================ ----iterations are completed or convergence reached---- outwf : write wavefunction to file graphite_Ramano_DS2_WFK -P-0000 leave_test : synchronization done... gstate : exiting driver : after respfn driver : 0 driver : 1 driver : 2 -P-0000 -P-0000 ================================================================================ -P-0000 == DATASET 3 ================================================================== -P-0000 dtsetcopy : copying area algalch the actual size () of the index () differs from its standard size () dtsetcopy : copying area kberry the actual size () of the index () differs from its standard size () dtsetcopy : copying area nband the actual size () of the index () differs from its standard size () dtsetcopy : allocated densty= T dtsetcopy : copying area mixalch the actual size () of the index () differs from its standard size () dtsetcopy : copying area mixalch the actual size () of the index () differs from its standard size () dtsetcopy : copying area occ_orig the actual size () of the index () differs from its standard size () dtsetcopy : copying area shiftk the actual size () of the index () differs from its standard size () mkfilename : getwfk/=0, take file _WFK from output of DATASET 2. getdim_nloc : deduce lmnmax = 1, lnmax = 1, lmnmaxso= 1, lnmaxso= 1. distrb2: enter mpi_enreg%parareel= 0 mpi_enreg%paralbd= 1 mpi_enreg%paral_compil_respfn= 0 distrb2: exit Unit cell volume ucvol= 2.3862496E+02 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 1.20000000E+02 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 32 32 90 ecut(hartree)= 55.125 => boxcut(ratio)= 2.06763 -P-0000 leave_test : synchronization done... kpgio: loop on k-points done in parallel -P-0000 -P-0000 ================================================================================ -P-0000 -P-0000 - hdr_check: checking restart file header for consistency - -P-0000 -P-0000 -P-0000 current calculation restart file -P-0000 ------------------- ------------ -P-0000 -P-0000 calculation expects a wf_planewave | input file contains a wf_planewave -P-0000 . ABINIT code version 5.4.4 | ABINIT code version 5.4.4 -P-0000 . date 20081122 bantot 4096 natom 4 | date 20081122 bantot 4096 natom 4 -P-0000 nkpt 512 nsym 24 ngfft 32, 32, 90 | nkpt 512 nsym 24 ngfft 32, 32, 90 -P-0000 ntypat 1 ecut_eff 55.1250000 | ntypat 1 ecut_eff 55.1250000 -P-0000 usepaw 0 | usepaw 0 -P-0000 usewvl 0 | usewvl 0 -P-0000 rprimd: | rprimd: -P-0000 4.6306156 0.0000000 0.0000000 | 4.6306156 0.0000000 0.0000000 -P-0000 -2.3153078 4.0102307 0.0000000 | -2.3153078 4.0102307 0.0000000 -P-0000 0.0000000 0.0000000 12.8501377 | 0.0000000 0.0000000 12.8501377 -P-0000 nband: | nband: -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 -P-0000 symafm: | symafm: -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 symrel: | symrel: -P-0000 1 0 0 0 1 0 0 0 1 | 1 0 0 0 1 0 0 0 1 -P-0000 -1 0 0 0 -1 0 0 0 -1 | -1 0 0 0 -1 0 0 0 -1 -P-0000 0 1 0 1 0 0 0 0 1 | 0 1 0 1 0 0 0 0 1 -P-0000 0 -1 0 -1 0 0 0 0 -1 | 0 -1 0 -1 0 0 0 0 -1 -P-0000 1 1 0 -1 0 0 0 0 1 | 1 1 0 -1 0 0 0 0 1 -P-0000 -1 -1 0 1 0 0 0 0 -1 | -1 -1 0 1 0 0 0 0 -1 -P-0000 -1 0 0 1 1 0 0 0 1 | -1 0 0 1 1 0 0 0 1 -P-0000 1 0 0 -1 -1 0 0 0 -1 | 1 0 0 -1 -1 0 0 0 -1 -P-0000 0 1 0 -1 -1 0 0 0 1 | 0 1 0 -1 -1 0 0 0 1 -P-0000 0 -1 0 1 1 0 0 0 -1 | 0 -1 0 1 1 0 0 0 -1 -P-0000 -1 -1 0 0 1 0 0 0 1 | -1 -1 0 0 1 0 0 0 1 -P-0000 1 1 0 0 -1 0 0 0 -1 | 1 1 0 0 -1 0 0 0 -1 -P-0000 -1 0 0 0 -1 0 0 0 1 | -1 0 0 0 -1 0 0 0 1 -P-0000 1 0 0 0 1 0 0 0 -1 | 1 0 0 0 1 0 0 0 -1 -P-0000 0 -1 0 -1 0 0 0 0 1 | 0 -1 0 -1 0 0 0 0 1 -P-0000 0 1 0 1 0 0 0 0 -1 | 0 1 0 1 0 0 0 0 -1 -P-0000 -1 -1 0 1 0 0 0 0 1 | -1 -1 0 1 0 0 0 0 1 -P-0000 1 1 0 -1 0 0 0 0 -1 | 1 1 0 -1 0 0 0 0 -1 -P-0000 1 0 0 -1 -1 0 0 0 1 | 1 0 0 -1 -1 0 0 0 1 -P-0000 -1 0 0 1 1 0 0 0 -1 | -1 0 0 1 1 0 0 0 -1 -P-0000 0 -1 0 1 1 0 0 0 1 | 0 -1 0 1 1 0 0 0 1 -P-0000 0 1 0 -1 -1 0 0 0 -1 | 0 1 0 -1 -1 0 0 0 -1 -P-0000 1 1 0 0 -1 0 0 0 1 | 1 1 0 0 -1 0 0 0 1 -P-0000 -1 -1 0 0 1 0 0 0 -1 | -1 -1 0 0 1 0 0 0 -1 -P-0000 typat: | typat: -P-0000 1 1 1 1 | 1 1 1 1 -P-0000 so_psp : | so_psp : -P-0000 1 | 1 -P-0000 istwfk: | istwfk: -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 -P-0000 kpt: | kpt: -P-0000 0.0000000 0.0000000 0.1250000 | 0.0000000 0.0000000 0.1250000 -P-0000 0.0625000 0.0000000 0.1250000 | 0.0625000 0.0000000 0.1250000 -P-0000 0.1250000 0.0000000 0.1250000 | 0.1250000 0.0000000 0.1250000 -P-0000 0.1875000 0.0000000 0.1250000 | 0.1875000 0.0000000 0.1250000 -P-0000 0.2500000 0.0000000 0.1250000 | 0.2500000 0.0000000 0.1250000 -P-0000 wtk: | wtk: -P-0000 0.002 0.002 0.002 0.002 0.002 | 0.002 0.002 0.002 0.002 0.002 -P-0000 occ: | occ: -P-0000 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 | 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 -P-0000 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 | 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 -P-0000 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 | 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 -P-0000 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 | 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 -P-0000 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 | 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 -P-0000 tnons: | tnons: -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 znucl: | znucl: -P-0000 6.00 | 6.00 -P-0000 pseudopotential atom type 1: | pseudopotential atom type 1: -P-0000 pspso 0 pspxc 1 | pspso 0 pspxc 1 -P-0000 pspdat 940714 pspcod 1 zion 4.0 | pspdat 940714 pspcod 1 zion 4.0 -P-0000 xred: | xred: -P-0000 0.0000000 0.0000000 0.2500000 | 0.0000000 0.0000000 0.2500000 -P-0000 0.3333333 0.6666667 0.2500000 | 0.3333333 0.6666667 0.2500000 -P-0000 0.0000000 0.0000000 0.7500000 | 0.0000000 0.0000000 0.7500000 -P-0000 0.6666667 0.3333333 0.7500000 | 0.6666667 0.3333333 0.7500000 -P-0000 hdr_check: Wavefunction file is OK for direct restart of calculation -P-0000 ================================================================================ wfsinp : enter -P-0000 initwf : disk file gives npw= 4693 nband= 8 for k pt number= 1 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4697 nband= 8 for k pt number= 2 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4675 nband= 8 for k pt number= 3 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4665 nband= 8 for k pt number= 4 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4661 nband= 8 for k pt number= 5 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4655 nband= 8 for k pt number= 6 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4663 nband= 8 for k pt number= 7 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4674 nband= 8 for k pt number= 8 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4676 nband= 8 for k pt number= 9 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4674 nband= 8 for k pt number= 10 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4663 nband= 8 for k pt number= 11 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4655 nband= 8 for k pt number= 12 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4661 nband= 8 for k pt number= 13 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4665 nband= 8 for k pt number= 14 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4675 nband= 8 for k pt number= 15 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4697 nband= 8 for k pt number= 16 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4697 nband= 8 for k pt number= 17 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4685 nband= 8 for k pt number= 18 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4665 nband= 8 for k pt number= 19 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4651 nband= 8 for k pt number= 20 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4657 nband= 8 for k pt number= 21 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4659 nband= 8 for k pt number= 22 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4666 nband= 8 for k pt number= 23 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4673 nband= 8 for k pt number= 24 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4673 nband= 8 for k pt number= 25 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4666 nband= 8 for k pt number= 26 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4659 nband= 8 for k pt number= 27 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4657 nband= 8 for k pt number= 28 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4651 nband= 8 for k pt number= 29 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4665 nband= 8 for k pt number= 30 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4685 nband= 8 for k pt number= 31 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4697 nband= 8 for k pt number= 32 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 leave_test : synchronization done... wfsinp: loop on k-points and spins done in parallel pareigocc : MPI_ALLREDUCE -P-0000 leave_test : synchronization done... wfsinp: loop on k-points done in parallel -P-0000 leave_test : synchronization done... newkpt: loop on k-points done in parallel pareigocc : MPI_ALLREDUCE respfn : eigen0 array symatm: atom number 1 is reached starting at atom 1 3 3 1 3 1 1 3 1 3 3 1 3 1 1 3 1 3 3 1 3 1 1 3 symatm: atom number 2 is reached starting at atom 2 4 4 2 4 2 2 4 2 4 4 2 4 2 2 4 2 4 4 2 4 2 2 4 symatm: atom number 3 is reached starting at atom 3 1 1 3 1 3 3 1 3 1 1 3 1 3 3 1 3 1 1 3 1 3 3 1 symatm: atom number 4 is reached starting at atom 4 2 2 4 2 4 4 2 4 2 2 4 2 4 4 2 4 2 2 4 2 4 4 2 -P-0000 leave_test : synchronization done... mkrho: loop on k-points and spins done in parallel ,Min el dens= 3.4278E-03 el/bohr^3 at reduced coord. 0.6563 0.3125 0.0222 ,Max el dens= 3.4348E-01 el/bohr^3 at reduced coord. 0.9063 0.8125 0.7556 getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 32 32 90 ecut(hartree)= 50.000 => boxcut(ratio)= 2.17101 ==> initialize data related to q vector <== respfn : the norm of the phonon wavelength (as input) was small (<1.d-7). q has been set exactly to (0 0 0) symq3 : found symmetry 1 preserves q symq3 : found symmetry 1 + TimeReversal preserves q symq3 : found symmetry 2 preserves q symq3 : found symmetry 2 + TimeReversal preserves q symq3 : found symmetry 3 preserves q symq3 : found symmetry 3 + TimeReversal preserves q symq3 : found symmetry 4 preserves q symq3 : found symmetry 4 + TimeReversal preserves q symq3 : found symmetry 5 preserves q symq3 : found symmetry 5 + TimeReversal preserves q symq3 : found symmetry 6 preserves q symq3 : found symmetry 6 + TimeReversal preserves q symq3 : found symmetry 7 preserves q symq3 : found symmetry 7 + TimeReversal preserves q symq3 : found symmetry 8 preserves q symq3 : found symmetry 8 + TimeReversal preserves q symq3 : found symmetry 9 preserves q symq3 : found symmetry 9 + TimeReversal preserves q symq3 : found symmetry 10 preserves q symq3 : found symmetry 10 + TimeReversal preserves q symq3 : found symmetry 11 preserves q symq3 : found symmetry 11 + TimeReversal preserves q symq3 : found symmetry 12 preserves q symq3 : found symmetry 12 + TimeReversal preserves q symq3 : found symmetry 13 preserves q symq3 : found symmetry 13 + TimeReversal preserves q symq3 : found symmetry 14 preserves q symq3 : found symmetry 14 + TimeReversal preserves q symq3 : found symmetry 15 preserves q symq3 : found symmetry 15 + TimeReversal preserves q symq3 : found symmetry 16 preserves q symq3 : found symmetry 16 + TimeReversal preserves q symq3 : found symmetry 17 preserves q symq3 : found symmetry 17 + TimeReversal preserves q symq3 : found symmetry 18 preserves q symq3 : found symmetry 18 + TimeReversal preserves q symq3 : found symmetry 19 preserves q symq3 : found symmetry 19 + TimeReversal preserves q symq3 : found symmetry 20 preserves q symq3 : found symmetry 20 + TimeReversal preserves q symq3 : found symmetry 21 preserves q symq3 : found symmetry 21 + TimeReversal preserves q symq3 : found symmetry 22 preserves q symq3 : found symmetry 22 + TimeReversal preserves q symq3 : found symmetry 23 preserves q symq3 : found symmetry 23 + TimeReversal preserves q symq3 : found symmetry 24 preserves q symq3 : found symmetry 24 + TimeReversal preserves q symq3 : able to use time-reversal symmetry. (except for gamma, not yet able to use time-reversal symmetry) ================================================================================ Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 4.6306156 0.0000000 0.0000000 G(1)= 0.2159540 0.1246811 0.0000000 R(2)= -2.3153078 4.0102307 0.0000000 G(2)= 0.0000000 0.2493622 0.0000000 R(3)= 0.0000000 0.0000000 12.8501377 G(3)= 0.0000000 0.0000000 0.0778202 Unit cell volume ucvol= 2.3862496E+02 bohr^3 Unit cell volume ucvol= 2.3862496E+02 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 1.20000000E+02 degrees Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 1.20000000E+02 degrees -------------------------------------------------------------------------------- Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000 Perturbation : derivative vs k along direction 1 loper3 : COMMENT - In a d/dk calculation, iscf is set to -3 automatically. loper3 2 nkpt 512 insy3 : only one element in the set of symmetries for this perturbation : 1 0 0 0 1 0 0 0 1 symatm: atom number 1 is reached starting at atom 1 symatm: atom number 2 is reached starting at atom 2 symatm: atom number 3 is reached starting at atom 3 symatm: atom number 4 is reached starting at atom 4 symkpt : not enough symmetry to change the number of k points. getmpw: optimal value of mpw= 4697 distrb2: enter mpi_enreg%parareel= 0 mpi_enreg%paralbd= 1 mpi_enreg%paral_compil_respfn= 0 distrb2: exit -P-0000 leave_test : synchronization done... kpgio: loop on k-points done in parallel -P-0000 -P-0000 ================================================================================ -P-0000 -P-0000 - hdr_check: checking restart file header for consistency - -P-0000 -P-0000 -P-0000 current calculation restart file -P-0000 ------------------- ------------ -P-0000 -P-0000 calculation expects a wf_planewave | input file contains a wf_planewave -P-0000 . ABINIT code version 5.4.4 | ABINIT code version 5.4.4 -P-0000 . date 20081122 bantot 4096 natom 4 | date 20081122 bantot 4096 natom 4 -P-0000 nkpt 512 nsym 24 ngfft 32, 32, 90 | nkpt 512 nsym 24 ngfft 32, 32, 90 -P-0000 ntypat 1 ecut_eff 55.1250000 | ntypat 1 ecut_eff 55.1250000 -P-0000 usepaw 0 | usepaw 0 -P-0000 usewvl 0 | usewvl 0 -P-0000 rprimd: | rprimd: -P-0000 4.6306156 0.0000000 0.0000000 | 4.6306156 0.0000000 0.0000000 -P-0000 -2.3153078 4.0102307 0.0000000 | -2.3153078 4.0102307 0.0000000 -P-0000 0.0000000 0.0000000 12.8501377 | 0.0000000 0.0000000 12.8501377 -P-0000 nband: | nband: -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 -P-0000 symafm: | symafm: -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 symrel: | symrel: -P-0000 1 0 0 0 1 0 0 0 1 | 1 0 0 0 1 0 0 0 1 -P-0000 -1 0 0 0 -1 0 0 0 -1 | -1 0 0 0 -1 0 0 0 -1 -P-0000 0 1 0 1 0 0 0 0 1 | 0 1 0 1 0 0 0 0 1 -P-0000 0 -1 0 -1 0 0 0 0 -1 | 0 -1 0 -1 0 0 0 0 -1 -P-0000 1 1 0 -1 0 0 0 0 1 | 1 1 0 -1 0 0 0 0 1 -P-0000 -1 -1 0 1 0 0 0 0 -1 | -1 -1 0 1 0 0 0 0 -1 -P-0000 -1 0 0 1 1 0 0 0 1 | -1 0 0 1 1 0 0 0 1 -P-0000 1 0 0 -1 -1 0 0 0 -1 | 1 0 0 -1 -1 0 0 0 -1 -P-0000 0 1 0 -1 -1 0 0 0 1 | 0 1 0 -1 -1 0 0 0 1 -P-0000 0 -1 0 1 1 0 0 0 -1 | 0 -1 0 1 1 0 0 0 -1 -P-0000 -1 -1 0 0 1 0 0 0 1 | -1 -1 0 0 1 0 0 0 1 -P-0000 1 1 0 0 -1 0 0 0 -1 | 1 1 0 0 -1 0 0 0 -1 -P-0000 -1 0 0 0 -1 0 0 0 1 | -1 0 0 0 -1 0 0 0 1 -P-0000 1 0 0 0 1 0 0 0 -1 | 1 0 0 0 1 0 0 0 -1 -P-0000 0 -1 0 -1 0 0 0 0 1 | 0 -1 0 -1 0 0 0 0 1 -P-0000 0 1 0 1 0 0 0 0 -1 | 0 1 0 1 0 0 0 0 -1 -P-0000 -1 -1 0 1 0 0 0 0 1 | -1 -1 0 1 0 0 0 0 1 -P-0000 1 1 0 -1 0 0 0 0 -1 | 1 1 0 -1 0 0 0 0 -1 -P-0000 1 0 0 -1 -1 0 0 0 1 | 1 0 0 -1 -1 0 0 0 1 -P-0000 -1 0 0 1 1 0 0 0 -1 | -1 0 0 1 1 0 0 0 -1 -P-0000 0 -1 0 1 1 0 0 0 1 | 0 -1 0 1 1 0 0 0 1 -P-0000 0 1 0 -1 -1 0 0 0 -1 | 0 1 0 -1 -1 0 0 0 -1 -P-0000 1 1 0 0 -1 0 0 0 1 | 1 1 0 0 -1 0 0 0 1 -P-0000 -1 -1 0 0 1 0 0 0 -1 | -1 -1 0 0 1 0 0 0 -1 -P-0000 typat: | typat: -P-0000 1 1 1 1 | 1 1 1 1 -P-0000 so_psp : | so_psp : -P-0000 1 | 1 -P-0000 istwfk: | istwfk: -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 -P-0000 kpt: | kpt: -P-0000 0.0000000 0.0000000 0.1250000 | 0.0000000 0.0000000 0.1250000 -P-0000 0.0625000 0.0000000 0.1250000 | 0.0625000 0.0000000 0.1250000 -P-0000 0.1250000 0.0000000 0.1250000 | 0.1250000 0.0000000 0.1250000 -P-0000 0.1875000 0.0000000 0.1250000 | 0.1875000 0.0000000 0.1250000 -P-0000 0.2500000 0.0000000 0.1250000 | 0.2500000 0.0000000 0.1250000 -P-0000 wtk: | wtk: -P-0000 0.002 0.002 0.002 0.002 0.002 | 0.002 0.002 0.002 0.002 0.002 -P-0000 occ: | occ: -P-0000 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 | 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 -P-0000 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 | 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 -P-0000 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 | 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 -P-0000 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 | 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 -P-0000 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 | 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 -P-0000 tnons: | tnons: -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 znucl: | znucl: -P-0000 6.00 | 6.00 -P-0000 pseudopotential atom type 1: | pseudopotential atom type 1: -P-0000 pspso 0 pspxc 1 | pspso 0 pspxc 1 -P-0000 pspdat 940714 pspcod 1 zion 4.0 | pspdat 940714 pspcod 1 zion 4.0 -P-0000 xred: | xred: -P-0000 0.0000000 0.0000000 0.2500000 | 0.0000000 0.0000000 0.2500000 -P-0000 0.3333333 0.6666667 0.2500000 | 0.3333333 0.6666667 0.2500000 -P-0000 0.0000000 0.0000000 0.7500000 | 0.0000000 0.0000000 0.7500000 -P-0000 0.6666667 0.3333333 0.7500000 | 0.6666667 0.3333333 0.7500000 -P-0000 hdr_check: Wavefunction file is OK for direct restart of calculation -P-0000 ================================================================================ wfsinp : enter -P-0000 initwf : disk file gives npw= 4693 nband= 8 for k pt number= 1 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4697 nband= 8 for k pt number= 2 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4675 nband= 8 for k pt number= 3 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4665 nband= 8 for k pt number= 4 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4661 nband= 8 for k pt number= 5 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4655 nband= 8 for k pt number= 6 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4663 nband= 8 for k pt number= 7 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4674 nband= 8 for k pt number= 8 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4676 nband= 8 for k pt number= 9 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4674 nband= 8 for k pt number= 10 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4663 nband= 8 for k pt number= 11 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4655 nband= 8 for k pt number= 12 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4661 nband= 8 for k pt number= 13 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4665 nband= 8 for k pt number= 14 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4675 nband= 8 for k pt number= 15 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4697 nband= 8 for k pt number= 16 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4697 nband= 8 for k pt number= 17 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4685 nband= 8 for k pt number= 18 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4665 nband= 8 for k pt number= 19 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4651 nband= 8 for k pt number= 20 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4657 nband= 8 for k pt number= 21 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4659 nband= 8 for k pt number= 22 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4666 nband= 8 for k pt number= 23 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4673 nband= 8 for k pt number= 24 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4673 nband= 8 for k pt number= 25 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4666 nband= 8 for k pt number= 26 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4659 nband= 8 for k pt number= 27 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4657 nband= 8 for k pt number= 28 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4651 nband= 8 for k pt number= 29 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4665 nband= 8 for k pt number= 30 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4685 nband= 8 for k pt number= 31 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4697 nband= 8 for k pt number= 32 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 leave_test : synchronization done... wfsinp: loop on k-points and spins done in parallel pareigocc : MPI_ALLREDUCE -P-0000 leave_test : synchronization done... wfsinp: loop on k-points done in parallel -P-0000 leave_test : synchronization done... newkpt: loop on k-points done in parallel pareigocc : MPI_ALLREDUCE getmpw: optimal value of mpw= 4697 -P-0000 leave_test : synchronization done... kpgio: loop on k-points done in parallel -P-0000 -P-0000 ================================================================================ -P-0000 -P-0000 - hdr_check: checking restart file header for consistency - -P-0000 -P-0000 -P-0000 current calculation restart file -P-0000 ------------------- ------------ -P-0000 -P-0000 calculation expects a wf_planewave | input file contains a wf_planewave -P-0000 . ABINIT code version 5.4.4 | ABINIT code version 5.4.4 -P-0000 . date 20081122 bantot 4096 natom 4 | date 20081122 bantot 4096 natom 4 -P-0000 nkpt 512 nsym 24 ngfft 32, 32, 90 | nkpt 512 nsym 24 ngfft 32, 32, 90 -P-0000 ntypat 1 ecut_eff 55.1250000 | ntypat 1 ecut_eff 55.1250000 -P-0000 usepaw 0 | usepaw 0 -P-0000 usewvl 0 | usewvl 0 -P-0000 rprimd: | rprimd: -P-0000 4.6306156 0.0000000 0.0000000 | 4.6306156 0.0000000 0.0000000 -P-0000 -2.3153078 4.0102307 0.0000000 | -2.3153078 4.0102307 0.0000000 -P-0000 0.0000000 0.0000000 12.8501377 | 0.0000000 0.0000000 12.8501377 -P-0000 nband: | nband: -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 -P-0000 symafm: | symafm: -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 symrel: | symrel: -P-0000 1 0 0 0 1 0 0 0 1 | 1 0 0 0 1 0 0 0 1 -P-0000 -1 0 0 0 -1 0 0 0 -1 | -1 0 0 0 -1 0 0 0 -1 -P-0000 0 1 0 1 0 0 0 0 1 | 0 1 0 1 0 0 0 0 1 -P-0000 0 -1 0 -1 0 0 0 0 -1 | 0 -1 0 -1 0 0 0 0 -1 -P-0000 1 1 0 -1 0 0 0 0 1 | 1 1 0 -1 0 0 0 0 1 -P-0000 -1 -1 0 1 0 0 0 0 -1 | -1 -1 0 1 0 0 0 0 -1 -P-0000 -1 0 0 1 1 0 0 0 1 | -1 0 0 1 1 0 0 0 1 -P-0000 1 0 0 -1 -1 0 0 0 -1 | 1 0 0 -1 -1 0 0 0 -1 -P-0000 0 1 0 -1 -1 0 0 0 1 | 0 1 0 -1 -1 0 0 0 1 -P-0000 0 -1 0 1 1 0 0 0 -1 | 0 -1 0 1 1 0 0 0 -1 -P-0000 -1 -1 0 0 1 0 0 0 1 | -1 -1 0 0 1 0 0 0 1 -P-0000 1 1 0 0 -1 0 0 0 -1 | 1 1 0 0 -1 0 0 0 -1 -P-0000 -1 0 0 0 -1 0 0 0 1 | -1 0 0 0 -1 0 0 0 1 -P-0000 1 0 0 0 1 0 0 0 -1 | 1 0 0 0 1 0 0 0 -1 -P-0000 0 -1 0 -1 0 0 0 0 1 | 0 -1 0 -1 0 0 0 0 1 -P-0000 0 1 0 1 0 0 0 0 -1 | 0 1 0 1 0 0 0 0 -1 -P-0000 -1 -1 0 1 0 0 0 0 1 | -1 -1 0 1 0 0 0 0 1 -P-0000 1 1 0 -1 0 0 0 0 -1 | 1 1 0 -1 0 0 0 0 -1 -P-0000 1 0 0 -1 -1 0 0 0 1 | 1 0 0 -1 -1 0 0 0 1 -P-0000 -1 0 0 1 1 0 0 0 -1 | -1 0 0 1 1 0 0 0 -1 -P-0000 0 -1 0 1 1 0 0 0 1 | 0 -1 0 1 1 0 0 0 1 -P-0000 0 1 0 -1 -1 0 0 0 -1 | 0 1 0 -1 -1 0 0 0 -1 -P-0000 1 1 0 0 -1 0 0 0 1 | 1 1 0 0 -1 0 0 0 1 -P-0000 -1 -1 0 0 1 0 0 0 -1 | -1 -1 0 0 1 0 0 0 -1 -P-0000 typat: | typat: -P-0000 1 1 1 1 | 1 1 1 1 -P-0000 so_psp : | so_psp : -P-0000 1 | 1 -P-0000 istwfk: | istwfk: -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 -P-0000 kpt: | kpt: -P-0000 0.0000000 0.0000000 0.1250000 | 0.0000000 0.0000000 0.1250000 -P-0000 0.0625000 0.0000000 0.1250000 | 0.0625000 0.0000000 0.1250000 -P-0000 0.1250000 0.0000000 0.1250000 | 0.1250000 0.0000000 0.1250000 -P-0000 0.1875000 0.0000000 0.1250000 | 0.1875000 0.0000000 0.1250000 -P-0000 0.2500000 0.0000000 0.1250000 | 0.2500000 0.0000000 0.1250000 -P-0000 wtk: | wtk: -P-0000 0.002 0.002 0.002 0.002 0.002 | 0.002 0.002 0.002 0.002 0.002 -P-0000 occ: | occ: -P-0000 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 | 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 -P-0000 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 | 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 -P-0000 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 | 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 -P-0000 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 | 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 -P-0000 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 | 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 -P-0000 tnons: | tnons: -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 znucl: | znucl: -P-0000 6.00 | 6.00 -P-0000 pseudopotential atom type 1: | pseudopotential atom type 1: -P-0000 pspso 0 pspxc 1 | pspso 0 pspxc 1 -P-0000 pspdat 940714 pspcod 1 zion 4.0 | pspdat 940714 pspcod 1 zion 4.0 -P-0000 xred: | xred: -P-0000 0.0000000 0.0000000 0.2500000 | 0.0000000 0.0000000 0.2500000 -P-0000 0.3333333 0.6666667 0.2500000 | 0.3333333 0.6666667 0.2500000 -P-0000 0.0000000 0.0000000 0.7500000 | 0.0000000 0.0000000 0.7500000 -P-0000 0.6666667 0.3333333 0.7500000 | 0.6666667 0.3333333 0.7500000 -P-0000 hdr_check: Wavefunction file is OK for direct restart of calculation -P-0000 ================================================================================ wfsinp : enter -P-0000 initwf : disk file gives npw= 4693 nband= 8 for k pt number= 1 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4697 nband= 8 for k pt number= 2 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4675 nband= 8 for k pt number= 3 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4665 nband= 8 for k pt number= 4 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4661 nband= 8 for k pt number= 5 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4655 nband= 8 for k pt number= 6 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4663 nband= 8 for k pt number= 7 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4674 nband= 8 for k pt number= 8 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4676 nband= 8 for k pt number= 9 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4674 nband= 8 for k pt number= 10 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4663 nband= 8 for k pt number= 11 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4655 nband= 8 for k pt number= 12 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4661 nband= 8 for k pt number= 13 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4665 nband= 8 for k pt number= 14 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4675 nband= 8 for k pt number= 15 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4697 nband= 8 for k pt number= 16 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4697 nband= 8 for k pt number= 17 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4685 nband= 8 for k pt number= 18 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4665 nband= 8 for k pt number= 19 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4651 nband= 8 for k pt number= 20 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4657 nband= 8 for k pt number= 21 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4659 nband= 8 for k pt number= 22 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4666 nband= 8 for k pt number= 23 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4673 nband= 8 for k pt number= 24 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4673 nband= 8 for k pt number= 25 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4666 nband= 8 for k pt number= 26 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4659 nband= 8 for k pt number= 27 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4657 nband= 8 for k pt number= 28 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4651 nband= 8 for k pt number= 29 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4665 nband= 8 for k pt number= 30 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4685 nband= 8 for k pt number= 31 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4697 nband= 8 for k pt number= 32 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 leave_test : synchronization done... wfsinp: loop on k-points and spins done in parallel pareigocc : MPI_ALLREDUCE -P-0000 leave_test : synchronization done... wfsinp: loop on k-points done in parallel -P-0000 leave_test : synchronization done... newkpt: loop on k-points done in parallel pareigocc : MPI_ALLREDUCE loper3 : eigenq array Initialisation of the first-order wave-functions : ireadwf= 0 -P-0000 wfconv : 8 bands set=0 with npw= 4693, for ikpt= 1 -P-0000 wfconv : 8 bands set=0 with npw= 4697, for ikpt= 2 -P-0000 wfconv : 8 bands set=0 with npw= 4675, for ikpt= 3 -P-0000 wfconv : 8 bands set=0 with npw= 4665, for ikpt= 4 -P-0000 wfconv : 8 bands set=0 with npw= 4661, for ikpt= 5 -P-0000 wfconv : 8 bands set=0 with npw= 4655, for ikpt= 6 -P-0000 wfconv : 8 bands set=0 with npw= 4663, for ikpt= 7 -P-0000 wfconv : 8 bands set=0 with npw= 4674, for ikpt= 8 -P-0000 wfconv : 8 bands set=0 with npw= 4676, for ikpt= 9 -P-0000 wfconv : 8 bands set=0 with npw= 4674, for ikpt= 10 -P-0000 wfconv : 8 bands set=0 with npw= 4663, for ikpt= 11 -P-0000 wfconv : 8 bands set=0 with npw= 4655, for ikpt= 12 -P-0000 wfconv : 8 bands set=0 with npw= 4661, for ikpt= 13 -P-0000 wfconv : 8 bands set=0 with npw= 4665, for ikpt= 14 -P-0000 wfconv : 8 bands set=0 with npw= 4675, for ikpt= 15 -P-0000 wfconv : 8 bands set=0 with npw= 4697, for ikpt= 16 -P-0000 wfconv : 8 bands set=0 with npw= 4697, for ikpt= 17 -P-0000 wfconv : 8 bands set=0 with npw= 4685, for ikpt= 18 -P-0000 wfconv : 8 bands set=0 with npw= 4665, for ikpt= 19 -P-0000 wfconv : 8 bands set=0 with npw= 4651, for ikpt= 20 -P-0000 wfconv : 8 bands set=0 with npw= 4657, for ikpt= 21 -P-0000 wfconv : 8 bands set=0 with npw= 4659, for ikpt= 22 -P-0000 wfconv : 8 bands set=0 with npw= 4666, for ikpt= 23 -P-0000 wfconv : 8 bands set=0 with npw= 4673, for ikpt= 24 -P-0000 wfconv : 8 bands set=0 with npw= 4673, for ikpt= 25 -P-0000 wfconv : 8 bands set=0 with npw= 4666, for ikpt= 26 -P-0000 wfconv : 8 bands set=0 with npw= 4659, for ikpt= 27 -P-0000 wfconv : 8 bands set=0 with npw= 4657, for ikpt= 28 -P-0000 wfconv : 8 bands set=0 with npw= 4651, for ikpt= 29 -P-0000 wfconv : 8 bands set=0 with npw= 4665, for ikpt= 30 -P-0000 wfconv : 8 bands set=0 with npw= 4685, for ikpt= 31 -P-0000 wfconv : 8 bands set=0 with npw= 4697, for ikpt= 32 -P-0000 leave_test : synchronization done... newkpt: loop on k-points done in parallel pareigocc : MPI_ALLREDUCE iter 2DEtotal(Ha) deltaE(Ha) residm vres2 getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 32 32 90 ecut(hartree)= 50.000 => boxcut(ratio)= 2.17101 scfcv3, nstep= 100 -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes -ETOT 1 -39.164356181195 -3.916E+01 2.382E+03 0.000E+00 scfcv3: in loop continue -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 2 -39.282929421301 -1.186E-01 4.827E-01 0.000E+00 scfcv3: in loop continue -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 3 -39.290571739182 -7.642E-03 4.716E-02 0.000E+00 scfcv3: in loop continue -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 4 -39.292596186790 -2.024E-03 1.109E-02 0.000E+00 scfcv3: in loop continue -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 5 -39.293374736610 -7.785E-04 6.439E-03 0.000E+00 scfcv3: in loop continue -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 6 -39.293705058818 -3.303E-04 2.148E-03 0.000E+00 scfcv3: in loop continue -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 7 -39.293849865370 -1.448E-04 1.267E-03 0.000E+00 scfcv3: in loop continue -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 8 -39.293914551180 -6.469E-05 4.311E-04 0.000E+00 scfcv3: in loop continue -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 9 -39.293943665024 -2.911E-05 2.552E-04 0.000E+00 scfcv3: in loop continue -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 10 -39.293956845112 -1.318E-05 8.767E-05 0.000E+00 scfcv3: in loop continue -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 11 -39.293962824548 -5.979E-06 5.201E-05 0.000E+00 scfcv3: in loop continue -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 12 -39.293965543419 -2.719E-06 1.797E-05 0.000E+00 scfcv3: in loop continue -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 13 -39.293966780660 -1.237E-06 1.068E-05 0.000E+00 scfcv3: in loop continue -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 14 -39.293967344299 -5.636E-07 3.702E-06 0.000E+00 scfcv3: in loop continue -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 15 -39.293967601173 -2.569E-07 2.202E-06 0.000E+00 scfcv3: in loop continue -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 16 -39.293967718319 -1.171E-07 7.650E-07 0.000E+00 scfcv3: in loop continue -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 17 -39.293967771757 -5.344E-08 4.558E-07 0.000E+00 scfcv3: in loop continue -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 18 -39.293967796145 -2.439E-08 1.585E-07 0.000E+00 scfcv3: in loop continue -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 19 -39.293967807277 -1.113E-08 9.459E-08 0.000E+00 scfcv3: in loop continue -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 20 -39.293967812360 -5.083E-09 3.291E-08 0.000E+00 scfcv3: in loop continue -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 21 -39.293967814682 -2.322E-09 1.966E-08 0.000E+00 scfcv3: in loop continue -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 22 -39.293967815743 -1.061E-09 6.843E-09 0.000E+00 scfcv3: in loop continue -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 23 -39.293967816228 -4.847E-10 4.094E-09 0.000E+00 scfcv3: in loop continue -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 24 -39.293967816449 -2.215E-10 1.425E-09 0.000E+00 scfcv3: in loop continue -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 25 -39.293967816550 -1.012E-10 8.534E-10 0.000E+00 scfcv3: in loop continue -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 26 -39.293967816597 -4.633E-11 2.972E-10 0.000E+00 scfcv3: in loop continue -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 27 -39.293967816618 -2.112E-11 1.781E-10 0.000E+00 scfcv3: in loop continue -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 28 -39.293967816627 -9.777E-12 6.205E-11 0.000E+00 scfcv3: in loop continue -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 29 -39.293967816632 -4.349E-12 3.719E-11 0.000E+00 scfcv3: in loop continue -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 30 -39.293967816634 -2.103E-12 1.297E-11 0.000E+00 scfcv3: in loop continue -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 31 -39.293967816635 -9.663E-13 7.772E-12 0.000E+00 scfcv3: in loop continue -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 32 -39.293967816635 -4.263E-13 2.713E-12 0.000E+00 scfcv3: in loop continue -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 33 -39.293967816635 -1.137E-13 1.625E-12 0.000E+00 scfcv3: in loop continue -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 34 -39.293967816636 -1.137E-13 5.679E-13 0.000E+00 scfcv3: in loop continue -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 35 -39.293967816636 -8.527E-14 3.401E-13 0.000E+00 scfcv3: in loop continue -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 36 -39.293967816636 -2.842E-14 1.190E-13 0.000E+00 scfcv3: in loop continue -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 37 -39.293967816636 2.842E-14 7.119E-14 0.000E+00 scfcv3: in loop continue -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 38 -39.293967816636 8.527E-14 2.494E-14 0.000E+00 scfcv3: in loop continue -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 39 -39.293967816636 -1.137E-13 1.491E-14 0.000E+00 scfcv3: in loop continue -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 40 -39.293967816636 -2.842E-14 5.231E-15 0.000E+00 scfcv3: in loop continue -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 41 -39.293967816636 5.684E-14 3.124E-15 0.000E+00 scfcv3: in loop continue -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 42 -39.293967816636 -2.842E-14 1.098E-15 0.000E+00 scfcv3: in loop continue -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 43 -39.293967816636 2.842E-14 6.548E-16 0.000E+00 scfcv3: in loop continue -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 44 -39.293967816636 2.842E-14 2.305E-16 0.000E+00 scfcv3: in loop continue -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 45 -39.293967816636 2.842E-14 1.373E-16 0.000E+00 scfcv3: in loop continue -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 46 -39.293967816636 -2.842E-14 4.842E-17 0.000E+00 scfcv3: in loop continue -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 47 -39.293967816635 8.527E-14 2.879E-17 0.000E+00 scfcv3: in loop continue -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 48 -39.293967816636 -5.684E-14 1.018E-17 0.000E+00 scfcv3: in loop continue -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 49 -39.293967816636 -2.842E-14 6.041E-18 0.000E+00 scfcv3: in loop continue -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 50 -39.293967816636 0.000E+00 2.139E-18 0.000E+00 scfcv3: in loop continue -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 51 -39.293967816636 2.842E-14 1.268E-18 0.000E+00 scfcv3: in loop continue -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 52 -39.293967816635 5.684E-14 4.498E-19 0.000E+00 scfcv3: in loop continue -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 53 -39.293967816636 -8.527E-14 2.661E-19 0.000E+00 scfcv3: in loop continue -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 54 -39.293967816636 -2.842E-14 9.460E-20 0.000E+00 scfcv3: in loop continue -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 55 -39.293967816636 0.000E+00 5.587E-20 0.000E+00 scfcv3: in loop continue -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 56 -39.293967816636 0.000E+00 1.990E-20 0.000E+00 scfcv3: in loop continue -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 57 -39.293967816636 2.842E-14 1.173E-20 0.000E+00 scfcv3: in loop continue -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 58 -39.293967816636 -5.684E-14 4.188E-21 0.000E+00 scfcv3: in loop continue -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 59 -39.293967816636 8.527E-14 2.465E-21 0.000E+00 scfcv3: in loop continue -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 60 -39.293967816636 -5.684E-14 8.815E-22 0.000E+00 scfcv3: in loop continue -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 61 -39.293967816636 0.000E+00 5.178E-22 0.000E+00 scfcv3: in loop continue -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 62 -39.293967816636 2.842E-14 1.856E-22 0.000E+00 scfcv3: in loop continue -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 63 -39.293967816636 -8.527E-14 1.088E-22 0.000E+00 scfcv3: in loop continue -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 64 -39.293967816636 0.000E+00 9.999E-23 0.000E+00 At SCF step 64 max residual= 1.00E-22 < tolwfr= 1.00E-22 =>converged. scfcv3: after loop after this 3 -P-0000 leave_test : synchronization done... nstdy3: loop on k-points and spins done in parallel ioarr: writing density data ioarr: file name is graphite_Ramano_DS3_DEN13 ioarr: data written to disk file graphite_Ramano_DS3_DEN13 -P-0000 leave_test : synchronization done... ================================================================================ ----iterations are completed or convergence reached---- outwf : write wavefunction to file graphite_Ramano_DS3_1WF13 -P-0000 leave_test : synchronization done... loper3 : ek2= 7.8554486379E+01 f-sum rule ratio= 9.9714812354E-01 (note : ecutsm/=0) Eight components of 2nd-order total energy (hartree) are 1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions kin0= 1.63812337E+02 eigvalue= -1.16545351E+01 local= -1.24772108E+02 4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs kin1= -7.83304587E+01 Hartree= 0.00000000E+00 xc= 0.00000000E+00 7,8,9: eventually, occupation + non-local contributions edocc= 0.00000000E+00 enl0= 1.19082742E+01 enl1= -2.57476945E-01 1-9 gives the relaxation energy (to be shifted if some occ is /=2.0) erelax= -3.92939678E+01 No Ewald or frozen-wf contrib.: the relaxation energy is the total one 2DEtotal= -0.3929396782E+02 Ha. Also 2DEtotal= -0.106924326679E+04 eV ( non-var. 2DEtotal : -3.9293967817E+01 Ha) -------------------------------------------------------------------------------- Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000 Perturbation : derivative vs k along direction 2 loper3 2 nkpt 512 insy3 : only one element in the set of symmetries for this perturbation : 1 0 0 0 1 0 0 0 1 symatm: atom number 1 is reached starting at atom 1 symatm: atom number 2 is reached starting at atom 2 symatm: atom number 3 is reached starting at atom 3 symatm: atom number 4 is reached starting at atom 4 symkpt : not enough symmetry to change the number of k points. getmpw: optimal value of mpw= 4697 distrb2: enter mpi_enreg%parareel= 0 mpi_enreg%paralbd= 1 mpi_enreg%paral_compil_respfn= 0 distrb2: exit -P-0000 leave_test : synchronization done... kpgio: loop on k-points done in parallel -P-0000 -P-0000 ================================================================================ -P-0000 -P-0000 - hdr_check: checking restart file header for consistency - -P-0000 -P-0000 -P-0000 current calculation restart file -P-0000 ------------------- ------------ -P-0000 -P-0000 calculation expects a wf_planewave | input file contains a wf_planewave -P-0000 . ABINIT code version 5.4.4 | ABINIT code version 5.4.4 -P-0000 . date 20081122 bantot 4096 natom 4 | date 20081122 bantot 4096 natom 4 -P-0000 nkpt 512 nsym 24 ngfft 32, 32, 90 | nkpt 512 nsym 24 ngfft 32, 32, 90 -P-0000 ntypat 1 ecut_eff 55.1250000 | ntypat 1 ecut_eff 55.1250000 -P-0000 usepaw 0 | usepaw 0 -P-0000 usewvl 0 | usewvl 0 -P-0000 rprimd: | rprimd: -P-0000 4.6306156 0.0000000 0.0000000 | 4.6306156 0.0000000 0.0000000 -P-0000 -2.3153078 4.0102307 0.0000000 | -2.3153078 4.0102307 0.0000000 -P-0000 0.0000000 0.0000000 12.8501377 | 0.0000000 0.0000000 12.8501377 -P-0000 nband: | nband: -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 -P-0000 symafm: | symafm: -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 symrel: | symrel: -P-0000 1 0 0 0 1 0 0 0 1 | 1 0 0 0 1 0 0 0 1 -P-0000 -1 0 0 0 -1 0 0 0 -1 | -1 0 0 0 -1 0 0 0 -1 -P-0000 0 1 0 1 0 0 0 0 1 | 0 1 0 1 0 0 0 0 1 -P-0000 0 -1 0 -1 0 0 0 0 -1 | 0 -1 0 -1 0 0 0 0 -1 -P-0000 1 1 0 -1 0 0 0 0 1 | 1 1 0 -1 0 0 0 0 1 -P-0000 -1 -1 0 1 0 0 0 0 -1 | -1 -1 0 1 0 0 0 0 -1 -P-0000 -1 0 0 1 1 0 0 0 1 | -1 0 0 1 1 0 0 0 1 -P-0000 1 0 0 -1 -1 0 0 0 -1 | 1 0 0 -1 -1 0 0 0 -1 -P-0000 0 1 0 -1 -1 0 0 0 1 | 0 1 0 -1 -1 0 0 0 1 -P-0000 0 -1 0 1 1 0 0 0 -1 | 0 -1 0 1 1 0 0 0 -1 -P-0000 -1 -1 0 0 1 0 0 0 1 | -1 -1 0 0 1 0 0 0 1 -P-0000 1 1 0 0 -1 0 0 0 -1 | 1 1 0 0 -1 0 0 0 -1 -P-0000 -1 0 0 0 -1 0 0 0 1 | -1 0 0 0 -1 0 0 0 1 -P-0000 1 0 0 0 1 0 0 0 -1 | 1 0 0 0 1 0 0 0 -1 -P-0000 0 -1 0 -1 0 0 0 0 1 | 0 -1 0 -1 0 0 0 0 1 -P-0000 0 1 0 1 0 0 0 0 -1 | 0 1 0 1 0 0 0 0 -1 -P-0000 -1 -1 0 1 0 0 0 0 1 | -1 -1 0 1 0 0 0 0 1 -P-0000 1 1 0 -1 0 0 0 0 -1 | 1 1 0 -1 0 0 0 0 -1 -P-0000 1 0 0 -1 -1 0 0 0 1 | 1 0 0 -1 -1 0 0 0 1 -P-0000 -1 0 0 1 1 0 0 0 -1 | -1 0 0 1 1 0 0 0 -1 -P-0000 0 -1 0 1 1 0 0 0 1 | 0 -1 0 1 1 0 0 0 1 -P-0000 0 1 0 -1 -1 0 0 0 -1 | 0 1 0 -1 -1 0 0 0 -1 -P-0000 1 1 0 0 -1 0 0 0 1 | 1 1 0 0 -1 0 0 0 1 -P-0000 -1 -1 0 0 1 0 0 0 -1 | -1 -1 0 0 1 0 0 0 -1 -P-0000 typat: | typat: -P-0000 1 1 1 1 | 1 1 1 1 -P-0000 so_psp : | so_psp : -P-0000 1 | 1 -P-0000 istwfk: | istwfk: -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 -P-0000 kpt: | kpt: -P-0000 0.0000000 0.0000000 0.1250000 | 0.0000000 0.0000000 0.1250000 -P-0000 0.0625000 0.0000000 0.1250000 | 0.0625000 0.0000000 0.1250000 -P-0000 0.1250000 0.0000000 0.1250000 | 0.1250000 0.0000000 0.1250000 -P-0000 0.1875000 0.0000000 0.1250000 | 0.1875000 0.0000000 0.1250000 -P-0000 0.2500000 0.0000000 0.1250000 | 0.2500000 0.0000000 0.1250000 -P-0000 wtk: | wtk: -P-0000 0.002 0.002 0.002 0.002 0.002 | 0.002 0.002 0.002 0.002 0.002 -P-0000 occ: | occ: -P-0000 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 | 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 -P-0000 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 | 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 -P-0000 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 | 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 -P-0000 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 | 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 -P-0000 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 | 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 -P-0000 tnons: | tnons: -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 znucl: | znucl: -P-0000 6.00 | 6.00 -P-0000 pseudopotential atom type 1: | pseudopotential atom type 1: -P-0000 pspso 0 pspxc 1 | pspso 0 pspxc 1 -P-0000 pspdat 940714 pspcod 1 zion 4.0 | pspdat 940714 pspcod 1 zion 4.0 -P-0000 xred: | xred: -P-0000 0.0000000 0.0000000 0.2500000 | 0.0000000 0.0000000 0.2500000 -P-0000 0.3333333 0.6666667 0.2500000 | 0.3333333 0.6666667 0.2500000 -P-0000 0.0000000 0.0000000 0.7500000 | 0.0000000 0.0000000 0.7500000 -P-0000 0.6666667 0.3333333 0.7500000 | 0.6666667 0.3333333 0.7500000 -P-0000 hdr_check: Wavefunction file is OK for direct restart of calculation -P-0000 ================================================================================ wfsinp : enter -P-0000 initwf : disk file gives npw= 4693 nband= 8 for k pt number= 1 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4697 nband= 8 for k pt number= 2 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4675 nband= 8 for k pt number= 3 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4665 nband= 8 for k pt number= 4 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4661 nband= 8 for k pt number= 5 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4655 nband= 8 for k pt number= 6 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4663 nband= 8 for k pt number= 7 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4674 nband= 8 for k pt number= 8 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4676 nband= 8 for k pt number= 9 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4674 nband= 8 for k pt number= 10 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4663 nband= 8 for k pt number= 11 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4655 nband= 8 for k pt number= 12 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4661 nband= 8 for k pt number= 13 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4665 nband= 8 for k pt number= 14 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4675 nband= 8 for k pt number= 15 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4697 nband= 8 for k pt number= 16 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4697 nband= 8 for k pt number= 17 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4685 nband= 8 for k pt number= 18 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4665 nband= 8 for k pt number= 19 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4651 nband= 8 for k pt number= 20 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4657 nband= 8 for k pt number= 21 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4659 nband= 8 for k pt number= 22 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4666 nband= 8 for k pt number= 23 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4673 nband= 8 for k pt number= 24 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4673 nband= 8 for k pt number= 25 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4666 nband= 8 for k pt number= 26 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4659 nband= 8 for k pt number= 27 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4657 nband= 8 for k pt number= 28 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4651 nband= 8 for k pt number= 29 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4665 nband= 8 for k pt number= 30 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4685 nband= 8 for k pt number= 31 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4697 nband= 8 for k pt number= 32 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 leave_test : synchronization done... wfsinp: loop on k-points and spins done in parallel pareigocc : MPI_ALLREDUCE -P-0000 leave_test : synchronization done... wfsinp: loop on k-points done in parallel -P-0000 leave_test : synchronization done... newkpt: loop on k-points done in parallel pareigocc : MPI_ALLREDUCE getmpw: optimal value of mpw= 4697 -P-0000 leave_test : synchronization done... kpgio: loop on k-points done in parallel -P-0000 -P-0000 ================================================================================ -P-0000 -P-0000 - hdr_check: checking restart file header for consistency - -P-0000 -P-0000 -P-0000 current calculation restart file -P-0000 ------------------- ------------ -P-0000 -P-0000 calculation expects a wf_planewave | input file contains a wf_planewave -P-0000 . ABINIT code version 5.4.4 | ABINIT code version 5.4.4 -P-0000 . date 20081122 bantot 4096 natom 4 | date 20081122 bantot 4096 natom 4 -P-0000 nkpt 512 nsym 24 ngfft 32, 32, 90 | nkpt 512 nsym 24 ngfft 32, 32, 90 -P-0000 ntypat 1 ecut_eff 55.1250000 | ntypat 1 ecut_eff 55.1250000 -P-0000 usepaw 0 | usepaw 0 -P-0000 usewvl 0 | usewvl 0 -P-0000 rprimd: | rprimd: -P-0000 4.6306156 0.0000000 0.0000000 | 4.6306156 0.0000000 0.0000000 -P-0000 -2.3153078 4.0102307 0.0000000 | -2.3153078 4.0102307 0.0000000 -P-0000 0.0000000 0.0000000 12.8501377 | 0.0000000 0.0000000 12.8501377 -P-0000 nband: | nband: -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 -P-0000 symafm: | symafm: -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 symrel: | symrel: -P-0000 1 0 0 0 1 0 0 0 1 | 1 0 0 0 1 0 0 0 1 -P-0000 -1 0 0 0 -1 0 0 0 -1 | -1 0 0 0 -1 0 0 0 -1 -P-0000 0 1 0 1 0 0 0 0 1 | 0 1 0 1 0 0 0 0 1 -P-0000 0 -1 0 -1 0 0 0 0 -1 | 0 -1 0 -1 0 0 0 0 -1 -P-0000 1 1 0 -1 0 0 0 0 1 | 1 1 0 -1 0 0 0 0 1 -P-0000 -1 -1 0 1 0 0 0 0 -1 | -1 -1 0 1 0 0 0 0 -1 -P-0000 -1 0 0 1 1 0 0 0 1 | -1 0 0 1 1 0 0 0 1 -P-0000 1 0 0 -1 -1 0 0 0 -1 | 1 0 0 -1 -1 0 0 0 -1 -P-0000 0 1 0 -1 -1 0 0 0 1 | 0 1 0 -1 -1 0 0 0 1 -P-0000 0 -1 0 1 1 0 0 0 -1 | 0 -1 0 1 1 0 0 0 -1 -P-0000 -1 -1 0 0 1 0 0 0 1 | -1 -1 0 0 1 0 0 0 1 -P-0000 1 1 0 0 -1 0 0 0 -1 | 1 1 0 0 -1 0 0 0 -1 -P-0000 -1 0 0 0 -1 0 0 0 1 | -1 0 0 0 -1 0 0 0 1 -P-0000 1 0 0 0 1 0 0 0 -1 | 1 0 0 0 1 0 0 0 -1 -P-0000 0 -1 0 -1 0 0 0 0 1 | 0 -1 0 -1 0 0 0 0 1 -P-0000 0 1 0 1 0 0 0 0 -1 | 0 1 0 1 0 0 0 0 -1 -P-0000 -1 -1 0 1 0 0 0 0 1 | -1 -1 0 1 0 0 0 0 1 -P-0000 1 1 0 -1 0 0 0 0 -1 | 1 1 0 -1 0 0 0 0 -1 -P-0000 1 0 0 -1 -1 0 0 0 1 | 1 0 0 -1 -1 0 0 0 1 -P-0000 -1 0 0 1 1 0 0 0 -1 | -1 0 0 1 1 0 0 0 -1 -P-0000 0 -1 0 1 1 0 0 0 1 | 0 -1 0 1 1 0 0 0 1 -P-0000 0 1 0 -1 -1 0 0 0 -1 | 0 1 0 -1 -1 0 0 0 -1 -P-0000 1 1 0 0 -1 0 0 0 1 | 1 1 0 0 -1 0 0 0 1 -P-0000 -1 -1 0 0 1 0 0 0 -1 | -1 -1 0 0 1 0 0 0 -1 -P-0000 typat: | typat: -P-0000 1 1 1 1 | 1 1 1 1 -P-0000 so_psp : | so_psp : -P-0000 1 | 1 -P-0000 istwfk: | istwfk: -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 -P-0000 kpt: | kpt: -P-0000 0.0000000 0.0000000 0.1250000 | 0.0000000 0.0000000 0.1250000 -P-0000 0.0625000 0.0000000 0.1250000 | 0.0625000 0.0000000 0.1250000 -P-0000 0.1250000 0.0000000 0.1250000 | 0.1250000 0.0000000 0.1250000 -P-0000 0.1875000 0.0000000 0.1250000 | 0.1875000 0.0000000 0.1250000 -P-0000 0.2500000 0.0000000 0.1250000 | 0.2500000 0.0000000 0.1250000 -P-0000 wtk: | wtk: -P-0000 0.002 0.002 0.002 0.002 0.002 | 0.002 0.002 0.002 0.002 0.002 -P-0000 occ: | occ: -P-0000 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 | 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 -P-0000 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 | 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 -P-0000 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 | 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 -P-0000 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 | 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 -P-0000 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 | 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 -P-0000 tnons: | tnons: -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 znucl: | znucl: -P-0000 6.00 | 6.00 -P-0000 pseudopotential atom type 1: | pseudopotential atom type 1: -P-0000 pspso 0 pspxc 1 | pspso 0 pspxc 1 -P-0000 pspdat 940714 pspcod 1 zion 4.0 | pspdat 940714 pspcod 1 zion 4.0 -P-0000 xred: | xred: -P-0000 0.0000000 0.0000000 0.2500000 | 0.0000000 0.0000000 0.2500000 -P-0000 0.3333333 0.6666667 0.2500000 | 0.3333333 0.6666667 0.2500000 -P-0000 0.0000000 0.0000000 0.7500000 | 0.0000000 0.0000000 0.7500000 -P-0000 0.6666667 0.3333333 0.7500000 | 0.6666667 0.3333333 0.7500000 -P-0000 hdr_check: Wavefunction file is OK for direct restart of calculation -P-0000 ================================================================================ wfsinp : enter -P-0000 initwf : disk file gives npw= 4693 nband= 8 for k pt number= 1 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4697 nband= 8 for k pt number= 2 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4675 nband= 8 for k pt number= 3 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4665 nband= 8 for k pt number= 4 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4661 nband= 8 for k pt number= 5 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4655 nband= 8 for k pt number= 6 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4663 nband= 8 for k pt number= 7 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4674 nband= 8 for k pt number= 8 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4676 nband= 8 for k pt number= 9 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4674 nband= 8 for k pt number= 10 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4663 nband= 8 for k pt number= 11 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4655 nband= 8 for k pt number= 12 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4661 nband= 8 for k pt number= 13 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4665 nband= 8 for k pt number= 14 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4675 nband= 8 for k pt number= 15 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4697 nband= 8 for k pt number= 16 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4697 nband= 8 for k pt number= 17 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4685 nband= 8 for k pt number= 18 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4665 nband= 8 for k pt number= 19 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4651 nband= 8 for k pt number= 20 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4657 nband= 8 for k pt number= 21 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4659 nband= 8 for k pt number= 22 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4666 nband= 8 for k pt number= 23 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4673 nband= 8 for k pt number= 24 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4673 nband= 8 for k pt number= 25 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4666 nband= 8 for k pt number= 26 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4659 nband= 8 for k pt number= 27 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4657 nband= 8 for k pt number= 28 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4651 nband= 8 for k pt number= 29 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4665 nband= 8 for k pt number= 30 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4685 nband= 8 for k pt number= 31 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4697 nband= 8 for k pt number= 32 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 leave_test : synchronization done... wfsinp: loop on k-points and spins done in parallel pareigocc : MPI_ALLREDUCE -P-0000 leave_test : synchronization done... wfsinp: loop on k-points done in parallel -P-0000 leave_test : synchronization done... newkpt: loop on k-points done in parallel pareigocc : MPI_ALLREDUCE loper3 : eigenq array Initialisation of the first-order wave-functions : ireadwf= 0 -P-0000 wfconv : 8 bands set=0 with npw= 4693, for ikpt= 1 -P-0000 wfconv : 8 bands set=0 with npw= 4697, for ikpt= 2 -P-0000 wfconv : 8 bands set=0 with npw= 4675, for ikpt= 3 -P-0000 wfconv : 8 bands set=0 with npw= 4665, for ikpt= 4 -P-0000 wfconv : 8 bands set=0 with npw= 4661, for ikpt= 5 -P-0000 wfconv : 8 bands set=0 with npw= 4655, for ikpt= 6 -P-0000 wfconv : 8 bands set=0 with npw= 4663, for ikpt= 7 -P-0000 wfconv : 8 bands set=0 with npw= 4674, for ikpt= 8 -P-0000 wfconv : 8 bands set=0 with npw= 4676, for ikpt= 9 -P-0000 wfconv : 8 bands set=0 with npw= 4674, for ikpt= 10 -P-0000 wfconv : 8 bands set=0 with npw= 4663, for ikpt= 11 -P-0000 wfconv : 8 bands set=0 with npw= 4655, for ikpt= 12 -P-0000 wfconv : 8 bands set=0 with npw= 4661, for ikpt= 13 -P-0000 wfconv : 8 bands set=0 with npw= 4665, for ikpt= 14 -P-0000 wfconv : 8 bands set=0 with npw= 4675, for ikpt= 15 -P-0000 wfconv : 8 bands set=0 with npw= 4697, for ikpt= 16 -P-0000 wfconv : 8 bands set=0 with npw= 4697, for ikpt= 17 -P-0000 wfconv : 8 bands set=0 with npw= 4685, for ikpt= 18 -P-0000 wfconv : 8 bands set=0 with npw= 4665, for ikpt= 19 -P-0000 wfconv : 8 bands set=0 with npw= 4651, for ikpt= 20 -P-0000 wfconv : 8 bands set=0 with npw= 4657, for ikpt= 21 -P-0000 wfconv : 8 bands set=0 with npw= 4659, for ikpt= 22 -P-0000 wfconv : 8 bands set=0 with npw= 4666, for ikpt= 23 -P-0000 wfconv : 8 bands set=0 with npw= 4673, for ikpt= 24 -P-0000 wfconv : 8 bands set=0 with npw= 4673, for ikpt= 25 -P-0000 wfconv : 8 bands set=0 with npw= 4666, for ikpt= 26 -P-0000 wfconv : 8 bands set=0 with npw= 4659, for ikpt= 27 -P-0000 wfconv : 8 bands set=0 with npw= 4657, for ikpt= 28 -P-0000 wfconv : 8 bands set=0 with npw= 4651, for ikpt= 29 -P-0000 wfconv : 8 bands set=0 with npw= 4665, for ikpt= 30 -P-0000 wfconv : 8 bands set=0 with npw= 4685, for ikpt= 31 -P-0000 wfconv : 8 bands set=0 with npw= 4697, for ikpt= 32 -P-0000 leave_test : synchronization done... newkpt: loop on k-points done in parallel pareigocc : MPI_ALLREDUCE iter 2DEtotal(Ha) deltaE(Ha) residm vres2 getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 32 32 90 ecut(hartree)= 50.000 => boxcut(ratio)= 2.17101 scfcv3, nstep= 100 -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes -ETOT 1 -39.164402228562 -3.916E+01 2.382E+03 0.000E+00 scfcv3: in loop continue -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 2 -39.282929453299 -1.185E-01 4.827E-01 0.000E+00 scfcv3: in loop continue -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 3 -39.290571738846 -7.642E-03 4.716E-02 0.000E+00 scfcv3: in loop continue -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 4 -39.292596186458 -2.024E-03 1.109E-02 0.000E+00 scfcv3: in loop continue -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 5 -39.293374736278 -7.785E-04 6.439E-03 0.000E+00 scfcv3: in loop continue -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 6 -39.293705058486 -3.303E-04 2.148E-03 0.000E+00 scfcv3: in loop continue -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 7 -39.293849865038 -1.448E-04 1.267E-03 0.000E+00 scfcv3: in loop continue -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 8 -39.293914550848 -6.469E-05 4.311E-04 0.000E+00 scfcv3: in loop continue -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 9 -39.293943664692 -2.911E-05 2.552E-04 0.000E+00 scfcv3: in loop continue -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 10 -39.293956844780 -1.318E-05 8.767E-05 0.000E+00 scfcv3: in loop continue -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 11 -39.293962824216 -5.979E-06 5.201E-05 0.000E+00 scfcv3: in loop continue -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 12 -39.293965543087 -2.719E-06 1.797E-05 0.000E+00 scfcv3: in loop continue -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 13 -39.293966780328 -1.237E-06 1.068E-05 0.000E+00 scfcv3: in loop continue -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 14 -39.293967343967 -5.636E-07 3.702E-06 0.000E+00 scfcv3: in loop continue -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 15 -39.293967600841 -2.569E-07 2.202E-06 0.000E+00 scfcv3: in loop continue -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 16 -39.293967717987 -1.171E-07 7.650E-07 0.000E+00 scfcv3: in loop continue -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 17 -39.293967771425 -5.344E-08 4.558E-07 0.000E+00 scfcv3: in loop continue -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 18 -39.293967795813 -2.439E-08 1.585E-07 0.000E+00 scfcv3: in loop continue -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 19 -39.293967806945 -1.113E-08 9.459E-08 0.000E+00 scfcv3: in loop continue -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 20 -39.293967812029 -5.084E-09 3.291E-08 0.000E+00 scfcv3: in loop continue -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 21 -39.293967814350 -2.322E-09 1.966E-08 0.000E+00 scfcv3: in loop continue -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 22 -39.293967815411 -1.061E-09 6.843E-09 0.000E+00 scfcv3: in loop continue -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 23 -39.293967815896 -4.847E-10 4.094E-09 0.000E+00 scfcv3: in loop continue -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 24 -39.293967816117 -2.215E-10 1.425E-09 0.000E+00 scfcv3: in loop continue -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 25 -39.293967816219 -1.013E-10 8.534E-10 0.000E+00 scfcv3: in loop continue -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 26 -39.293967816265 -4.633E-11 2.972E-10 0.000E+00 scfcv3: in loop continue -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 27 -39.293967816286 -2.103E-11 1.781E-10 0.000E+00 scfcv3: in loop continue -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 28 -39.293967816296 -9.805E-12 6.205E-11 0.000E+00 scfcv3: in loop continue -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 29 -39.293967816300 -4.263E-12 3.719E-11 0.000E+00 scfcv3: in loop continue -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 30 -39.293967816302 -2.075E-12 1.297E-11 0.000E+00 scfcv3: in loop continue -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 31 -39.293967816303 -9.379E-13 7.772E-12 0.000E+00 scfcv3: in loop continue -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 32 -39.293967816303 -3.979E-13 2.713E-12 0.000E+00 scfcv3: in loop continue -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 33 -39.293967816304 -1.990E-13 1.625E-12 0.000E+00 scfcv3: in loop continue -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 34 -39.293967816304 -1.137E-13 5.679E-13 0.000E+00 scfcv3: in loop continue -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 35 -39.293967816304 -8.527E-14 3.401E-13 0.000E+00 scfcv3: in loop continue -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 36 -39.293967816304 0.000E+00 1.190E-13 0.000E+00 scfcv3: in loop continue -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 37 -39.293967816304 5.684E-14 7.119E-14 0.000E+00 scfcv3: in loop continue -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 38 -39.293967816304 -5.684E-14 2.494E-14 0.000E+00 scfcv3: in loop continue -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 39 -39.293967816304 2.842E-14 1.491E-14 0.000E+00 scfcv3: in loop continue -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 40 -39.293967816304 5.684E-14 5.231E-15 0.000E+00 scfcv3: in loop continue -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 41 -39.293967816304 -2.842E-14 3.124E-15 0.000E+00 scfcv3: in loop continue -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 42 -39.293967816304 0.000E+00 1.098E-15 0.000E+00 scfcv3: in loop continue -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 43 -39.293967816304 -2.842E-14 6.548E-16 0.000E+00 scfcv3: in loop continue -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 44 -39.293967816304 5.684E-14 2.305E-16 0.000E+00 scfcv3: in loop continue -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 45 -39.293967816304 -8.527E-14 1.373E-16 0.000E+00 scfcv3: in loop continue -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 46 -39.293967816304 0.000E+00 4.842E-17 0.000E+00 scfcv3: in loop continue -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 47 -39.293967816304 -8.527E-14 2.879E-17 0.000E+00 scfcv3: in loop continue -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 48 -39.293967816304 1.705E-13 1.018E-17 0.000E+00 scfcv3: in loop continue -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 49 -39.293967816304 -8.527E-14 6.041E-18 0.000E+00 scfcv3: in loop continue -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 50 -39.293967816304 2.842E-14 2.139E-18 0.000E+00 scfcv3: in loop continue -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 51 -39.293967816304 0.000E+00 1.268E-18 0.000E+00 scfcv3: in loop continue -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 52 -39.293967816304 -1.421E-13 4.498E-19 0.000E+00 scfcv3: in loop continue -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 53 -39.293967816304 1.137E-13 2.661E-19 0.000E+00 scfcv3: in loop continue -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 54 -39.293967816304 0.000E+00 9.460E-20 0.000E+00 scfcv3: in loop continue -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 55 -39.293967816304 -2.842E-14 5.586E-20 0.000E+00 scfcv3: in loop continue -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 56 -39.293967816304 2.842E-14 1.990E-20 0.000E+00 scfcv3: in loop continue -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 57 -39.293967816304 2.842E-14 1.173E-20 0.000E+00 scfcv3: in loop continue -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 58 -39.293967816304 -2.842E-14 4.188E-21 0.000E+00 scfcv3: in loop continue -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 59 -39.293967816304 0.000E+00 2.464E-21 0.000E+00 scfcv3: in loop continue -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 60 -39.293967816304 0.000E+00 8.816E-22 0.000E+00 scfcv3: in loop continue -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 61 -39.293967816304 -2.842E-14 5.177E-22 0.000E+00 scfcv3: in loop continue -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 62 -39.293967816304 -2.842E-14 1.856E-22 0.000E+00 scfcv3: in loop continue -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 63 -39.293967816304 -2.842E-14 1.088E-22 0.000E+00 scfcv3: in loop continue -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 64 -39.293967816304 5.684E-14 9.999E-23 0.000E+00 At SCF step 64 max residual= 1.00E-22 < tolwfr= 1.00E-22 =>converged. scfcv3: after loop after this 3 -P-0000 leave_test : synchronization done... nstdy3: loop on k-points and spins done in parallel ioarr: writing density data ioarr: file name is graphite_Ramano_DS3_DEN14 ioarr: data written to disk file graphite_Ramano_DS3_DEN14 -P-0000 leave_test : synchronization done... ================================================================================ ----iterations are completed or convergence reached---- outwf : write wavefunction to file graphite_Ramano_DS3_1WF14 -P-0000 leave_test : synchronization done... loper3 : ek2= 7.8554486379E+01 f-sum rule ratio= 9.9714812353E-01 (note : ecutsm/=0) Eight components of 2nd-order total energy (hartree) are 1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions kin0= 1.63812337E+02 eigvalue= -1.16545351E+01 local= -1.24772108E+02 4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs kin1= -7.83304587E+01 Hartree= 0.00000000E+00 xc= 0.00000000E+00 7,8,9: eventually, occupation + non-local contributions edocc= 0.00000000E+00 enl0= 1.19082742E+01 enl1= -2.57476945E-01 1-9 gives the relaxation energy (to be shifted if some occ is /=2.0) erelax= -3.92939678E+01 No Ewald or frozen-wf contrib.: the relaxation energy is the total one 2DEtotal= -0.3929396782E+02 Ha. Also 2DEtotal= -0.106924326678E+04 eV ( non-var. 2DEtotal : -3.9293967816E+01 Ha) -------------------------------------------------------------------------------- Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000 Perturbation : derivative vs k along direction 3 loper3 2 nkpt 512 insy3 : only one element in the set of symmetries for this perturbation : 1 0 0 0 1 0 0 0 1 symatm: atom number 1 is reached starting at atom 1 symatm: atom number 2 is reached starting at atom 2 symatm: atom number 3 is reached starting at atom 3 symatm: atom number 4 is reached starting at atom 4 symkpt : not enough symmetry to change the number of k points. getmpw: optimal value of mpw= 4697 distrb2: enter mpi_enreg%parareel= 0 mpi_enreg%paralbd= 1 mpi_enreg%paral_compil_respfn= 0 distrb2: exit -P-0000 leave_test : synchronization done... kpgio: loop on k-points done in parallel -P-0000 -P-0000 ================================================================================ -P-0000 -P-0000 - hdr_check: checking restart file header for consistency - -P-0000 -P-0000 -P-0000 current calculation restart file -P-0000 ------------------- ------------ -P-0000 -P-0000 calculation expects a wf_planewave | input file contains a wf_planewave -P-0000 . ABINIT code version 5.4.4 | ABINIT code version 5.4.4 -P-0000 . date 20081122 bantot 4096 natom 4 | date 20081122 bantot 4096 natom 4 -P-0000 nkpt 512 nsym 24 ngfft 32, 32, 90 | nkpt 512 nsym 24 ngfft 32, 32, 90 -P-0000 ntypat 1 ecut_eff 55.1250000 | ntypat 1 ecut_eff 55.1250000 -P-0000 usepaw 0 | usepaw 0 -P-0000 usewvl 0 | usewvl 0 -P-0000 rprimd: | rprimd: -P-0000 4.6306156 0.0000000 0.0000000 | 4.6306156 0.0000000 0.0000000 -P-0000 -2.3153078 4.0102307 0.0000000 | -2.3153078 4.0102307 0.0000000 -P-0000 0.0000000 0.0000000 12.8501377 | 0.0000000 0.0000000 12.8501377 -P-0000 nband: | nband: -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 -P-0000 symafm: | symafm: -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 symrel: | symrel: -P-0000 1 0 0 0 1 0 0 0 1 | 1 0 0 0 1 0 0 0 1 -P-0000 -1 0 0 0 -1 0 0 0 -1 | -1 0 0 0 -1 0 0 0 -1 -P-0000 0 1 0 1 0 0 0 0 1 | 0 1 0 1 0 0 0 0 1 -P-0000 0 -1 0 -1 0 0 0 0 -1 | 0 -1 0 -1 0 0 0 0 -1 -P-0000 1 1 0 -1 0 0 0 0 1 | 1 1 0 -1 0 0 0 0 1 -P-0000 -1 -1 0 1 0 0 0 0 -1 | -1 -1 0 1 0 0 0 0 -1 -P-0000 -1 0 0 1 1 0 0 0 1 | -1 0 0 1 1 0 0 0 1 -P-0000 1 0 0 -1 -1 0 0 0 -1 | 1 0 0 -1 -1 0 0 0 -1 -P-0000 0 1 0 -1 -1 0 0 0 1 | 0 1 0 -1 -1 0 0 0 1 -P-0000 0 -1 0 1 1 0 0 0 -1 | 0 -1 0 1 1 0 0 0 -1 -P-0000 -1 -1 0 0 1 0 0 0 1 | -1 -1 0 0 1 0 0 0 1 -P-0000 1 1 0 0 -1 0 0 0 -1 | 1 1 0 0 -1 0 0 0 -1 -P-0000 -1 0 0 0 -1 0 0 0 1 | -1 0 0 0 -1 0 0 0 1 -P-0000 1 0 0 0 1 0 0 0 -1 | 1 0 0 0 1 0 0 0 -1 -P-0000 0 -1 0 -1 0 0 0 0 1 | 0 -1 0 -1 0 0 0 0 1 -P-0000 0 1 0 1 0 0 0 0 -1 | 0 1 0 1 0 0 0 0 -1 -P-0000 -1 -1 0 1 0 0 0 0 1 | -1 -1 0 1 0 0 0 0 1 -P-0000 1 1 0 -1 0 0 0 0 -1 | 1 1 0 -1 0 0 0 0 -1 -P-0000 1 0 0 -1 -1 0 0 0 1 | 1 0 0 -1 -1 0 0 0 1 -P-0000 -1 0 0 1 1 0 0 0 -1 | -1 0 0 1 1 0 0 0 -1 -P-0000 0 -1 0 1 1 0 0 0 1 | 0 -1 0 1 1 0 0 0 1 -P-0000 0 1 0 -1 -1 0 0 0 -1 | 0 1 0 -1 -1 0 0 0 -1 -P-0000 1 1 0 0 -1 0 0 0 1 | 1 1 0 0 -1 0 0 0 1 -P-0000 -1 -1 0 0 1 0 0 0 -1 | -1 -1 0 0 1 0 0 0 -1 -P-0000 typat: | typat: -P-0000 1 1 1 1 | 1 1 1 1 -P-0000 so_psp : | so_psp : -P-0000 1 | 1 -P-0000 istwfk: | istwfk: -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 -P-0000 kpt: | kpt: -P-0000 0.0000000 0.0000000 0.1250000 | 0.0000000 0.0000000 0.1250000 -P-0000 0.0625000 0.0000000 0.1250000 | 0.0625000 0.0000000 0.1250000 -P-0000 0.1250000 0.0000000 0.1250000 | 0.1250000 0.0000000 0.1250000 -P-0000 0.1875000 0.0000000 0.1250000 | 0.1875000 0.0000000 0.1250000 -P-0000 0.2500000 0.0000000 0.1250000 | 0.2500000 0.0000000 0.1250000 -P-0000 wtk: | wtk: -P-0000 0.002 0.002 0.002 0.002 0.002 | 0.002 0.002 0.002 0.002 0.002 -P-0000 occ: | occ: -P-0000 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 | 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 -P-0000 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 | 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 -P-0000 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 | 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 -P-0000 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 | 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 -P-0000 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 | 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 -P-0000 tnons: | tnons: -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 znucl: | znucl: -P-0000 6.00 | 6.00 -P-0000 pseudopotential atom type 1: | pseudopotential atom type 1: -P-0000 pspso 0 pspxc 1 | pspso 0 pspxc 1 -P-0000 pspdat 940714 pspcod 1 zion 4.0 | pspdat 940714 pspcod 1 zion 4.0 -P-0000 xred: | xred: -P-0000 0.0000000 0.0000000 0.2500000 | 0.0000000 0.0000000 0.2500000 -P-0000 0.3333333 0.6666667 0.2500000 | 0.3333333 0.6666667 0.2500000 -P-0000 0.0000000 0.0000000 0.7500000 | 0.0000000 0.0000000 0.7500000 -P-0000 0.6666667 0.3333333 0.7500000 | 0.6666667 0.3333333 0.7500000 -P-0000 hdr_check: Wavefunction file is OK for direct restart of calculation -P-0000 ================================================================================ wfsinp : enter -P-0000 initwf : disk file gives npw= 4693 nband= 8 for k pt number= 1 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4697 nband= 8 for k pt number= 2 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4675 nband= 8 for k pt number= 3 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4665 nband= 8 for k pt number= 4 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4661 nband= 8 for k pt number= 5 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4655 nband= 8 for k pt number= 6 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4663 nband= 8 for k pt number= 7 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4674 nband= 8 for k pt number= 8 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4676 nband= 8 for k pt number= 9 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4674 nband= 8 for k pt number= 10 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4663 nband= 8 for k pt number= 11 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4655 nband= 8 for k pt number= 12 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4661 nband= 8 for k pt number= 13 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4665 nband= 8 for k pt number= 14 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4675 nband= 8 for k pt number= 15 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4697 nband= 8 for k pt number= 16 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4697 nband= 8 for k pt number= 17 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4685 nband= 8 for k pt number= 18 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4665 nband= 8 for k pt number= 19 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4651 nband= 8 for k pt number= 20 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4657 nband= 8 for k pt number= 21 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4659 nband= 8 for k pt number= 22 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4666 nband= 8 for k pt number= 23 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4673 nband= 8 for k pt number= 24 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4673 nband= 8 for k pt number= 25 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4666 nband= 8 for k pt number= 26 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4659 nband= 8 for k pt number= 27 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4657 nband= 8 for k pt number= 28 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4651 nband= 8 for k pt number= 29 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4665 nband= 8 for k pt number= 30 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4685 nband= 8 for k pt number= 31 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4697 nband= 8 for k pt number= 32 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 leave_test : synchronization done... wfsinp: loop on k-points and spins done in parallel pareigocc : MPI_ALLREDUCE -P-0000 leave_test : synchronization done... wfsinp: loop on k-points done in parallel -P-0000 leave_test : synchronization done... newkpt: loop on k-points done in parallel pareigocc : MPI_ALLREDUCE getmpw: optimal value of mpw= 4697 -P-0000 leave_test : synchronization done... kpgio: loop on k-points done in parallel -P-0000 -P-0000 ================================================================================ -P-0000 -P-0000 - hdr_check: checking restart file header for consistency - -P-0000 -P-0000 -P-0000 current calculation restart file -P-0000 ------------------- ------------ -P-0000 -P-0000 calculation expects a wf_planewave | input file contains a wf_planewave -P-0000 . ABINIT code version 5.4.4 | ABINIT code version 5.4.4 -P-0000 . date 20081122 bantot 4096 natom 4 | date 20081122 bantot 4096 natom 4 -P-0000 nkpt 512 nsym 24 ngfft 32, 32, 90 | nkpt 512 nsym 24 ngfft 32, 32, 90 -P-0000 ntypat 1 ecut_eff 55.1250000 | ntypat 1 ecut_eff 55.1250000 -P-0000 usepaw 0 | usepaw 0 -P-0000 usewvl 0 | usewvl 0 -P-0000 rprimd: | rprimd: -P-0000 4.6306156 0.0000000 0.0000000 | 4.6306156 0.0000000 0.0000000 -P-0000 -2.3153078 4.0102307 0.0000000 | -2.3153078 4.0102307 0.0000000 -P-0000 0.0000000 0.0000000 12.8501377 | 0.0000000 0.0000000 12.8501377 -P-0000 nband: | nband: -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 -P-0000 symafm: | symafm: -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 symrel: | symrel: -P-0000 1 0 0 0 1 0 0 0 1 | 1 0 0 0 1 0 0 0 1 -P-0000 -1 0 0 0 -1 0 0 0 -1 | -1 0 0 0 -1 0 0 0 -1 -P-0000 0 1 0 1 0 0 0 0 1 | 0 1 0 1 0 0 0 0 1 -P-0000 0 -1 0 -1 0 0 0 0 -1 | 0 -1 0 -1 0 0 0 0 -1 -P-0000 1 1 0 -1 0 0 0 0 1 | 1 1 0 -1 0 0 0 0 1 -P-0000 -1 -1 0 1 0 0 0 0 -1 | -1 -1 0 1 0 0 0 0 -1 -P-0000 -1 0 0 1 1 0 0 0 1 | -1 0 0 1 1 0 0 0 1 -P-0000 1 0 0 -1 -1 0 0 0 -1 | 1 0 0 -1 -1 0 0 0 -1 -P-0000 0 1 0 -1 -1 0 0 0 1 | 0 1 0 -1 -1 0 0 0 1 -P-0000 0 -1 0 1 1 0 0 0 -1 | 0 -1 0 1 1 0 0 0 -1 -P-0000 -1 -1 0 0 1 0 0 0 1 | -1 -1 0 0 1 0 0 0 1 -P-0000 1 1 0 0 -1 0 0 0 -1 | 1 1 0 0 -1 0 0 0 -1 -P-0000 -1 0 0 0 -1 0 0 0 1 | -1 0 0 0 -1 0 0 0 1 -P-0000 1 0 0 0 1 0 0 0 -1 | 1 0 0 0 1 0 0 0 -1 -P-0000 0 -1 0 -1 0 0 0 0 1 | 0 -1 0 -1 0 0 0 0 1 -P-0000 0 1 0 1 0 0 0 0 -1 | 0 1 0 1 0 0 0 0 -1 -P-0000 -1 -1 0 1 0 0 0 0 1 | -1 -1 0 1 0 0 0 0 1 -P-0000 1 1 0 -1 0 0 0 0 -1 | 1 1 0 -1 0 0 0 0 -1 -P-0000 1 0 0 -1 -1 0 0 0 1 | 1 0 0 -1 -1 0 0 0 1 -P-0000 -1 0 0 1 1 0 0 0 -1 | -1 0 0 1 1 0 0 0 -1 -P-0000 0 -1 0 1 1 0 0 0 1 | 0 -1 0 1 1 0 0 0 1 -P-0000 0 1 0 -1 -1 0 0 0 -1 | 0 1 0 -1 -1 0 0 0 -1 -P-0000 1 1 0 0 -1 0 0 0 1 | 1 1 0 0 -1 0 0 0 1 -P-0000 -1 -1 0 0 1 0 0 0 -1 | -1 -1 0 0 1 0 0 0 -1 -P-0000 typat: | typat: -P-0000 1 1 1 1 | 1 1 1 1 -P-0000 so_psp : | so_psp : -P-0000 1 | 1 -P-0000 istwfk: | istwfk: -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 -P-0000 kpt: | kpt: -P-0000 0.0000000 0.0000000 0.1250000 | 0.0000000 0.0000000 0.1250000 -P-0000 0.0625000 0.0000000 0.1250000 | 0.0625000 0.0000000 0.1250000 -P-0000 0.1250000 0.0000000 0.1250000 | 0.1250000 0.0000000 0.1250000 -P-0000 0.1875000 0.0000000 0.1250000 | 0.1875000 0.0000000 0.1250000 -P-0000 0.2500000 0.0000000 0.1250000 | 0.2500000 0.0000000 0.1250000 -P-0000 wtk: | wtk: -P-0000 0.002 0.002 0.002 0.002 0.002 | 0.002 0.002 0.002 0.002 0.002 -P-0000 occ: | occ: -P-0000 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 | 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 -P-0000 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 | 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 -P-0000 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 | 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 -P-0000 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 | 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 -P-0000 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 | 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 -P-0000 tnons: | tnons: -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 znucl: | znucl: -P-0000 6.00 | 6.00 -P-0000 pseudopotential atom type 1: | pseudopotential atom type 1: -P-0000 pspso 0 pspxc 1 | pspso 0 pspxc 1 -P-0000 pspdat 940714 pspcod 1 zion 4.0 | pspdat 940714 pspcod 1 zion 4.0 -P-0000 xred: | xred: -P-0000 0.0000000 0.0000000 0.2500000 | 0.0000000 0.0000000 0.2500000 -P-0000 0.3333333 0.6666667 0.2500000 | 0.3333333 0.6666667 0.2500000 -P-0000 0.0000000 0.0000000 0.7500000 | 0.0000000 0.0000000 0.7500000 -P-0000 0.6666667 0.3333333 0.7500000 | 0.6666667 0.3333333 0.7500000 -P-0000 hdr_check: Wavefunction file is OK for direct restart of calculation -P-0000 ================================================================================ wfsinp : enter -P-0000 initwf : disk file gives npw= 4693 nband= 8 for k pt number= 1 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4697 nband= 8 for k pt number= 2 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4675 nband= 8 for k pt number= 3 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4665 nband= 8 for k pt number= 4 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4661 nband= 8 for k pt number= 5 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4655 nband= 8 for k pt number= 6 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4663 nband= 8 for k pt number= 7 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4674 nband= 8 for k pt number= 8 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4676 nband= 8 for k pt number= 9 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4674 nband= 8 for k pt number= 10 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4663 nband= 8 for k pt number= 11 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4655 nband= 8 for k pt number= 12 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4661 nband= 8 for k pt number= 13 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4665 nband= 8 for k pt number= 14 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4675 nband= 8 for k pt number= 15 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4697 nband= 8 for k pt number= 16 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4697 nband= 8 for k pt number= 17 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4685 nband= 8 for k pt number= 18 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4665 nband= 8 for k pt number= 19 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4651 nband= 8 for k pt number= 20 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4657 nband= 8 for k pt number= 21 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4659 nband= 8 for k pt number= 22 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4666 nband= 8 for k pt number= 23 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4673 nband= 8 for k pt number= 24 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4673 nband= 8 for k pt number= 25 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4666 nband= 8 for k pt number= 26 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4659 nband= 8 for k pt number= 27 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4657 nband= 8 for k pt number= 28 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4651 nband= 8 for k pt number= 29 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4665 nband= 8 for k pt number= 30 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4685 nband= 8 for k pt number= 31 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4697 nband= 8 for k pt number= 32 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 leave_test : synchronization done... wfsinp: loop on k-points and spins done in parallel pareigocc : MPI_ALLREDUCE -P-0000 leave_test : synchronization done... wfsinp: loop on k-points done in parallel -P-0000 leave_test : synchronization done... newkpt: loop on k-points done in parallel pareigocc : MPI_ALLREDUCE loper3 : eigenq array Initialisation of the first-order wave-functions : ireadwf= 0 -P-0000 wfconv : 8 bands set=0 with npw= 4693, for ikpt= 1 -P-0000 wfconv : 8 bands set=0 with npw= 4697, for ikpt= 2 -P-0000 wfconv : 8 bands set=0 with npw= 4675, for ikpt= 3 -P-0000 wfconv : 8 bands set=0 with npw= 4665, for ikpt= 4 -P-0000 wfconv : 8 bands set=0 with npw= 4661, for ikpt= 5 -P-0000 wfconv : 8 bands set=0 with npw= 4655, for ikpt= 6 -P-0000 wfconv : 8 bands set=0 with npw= 4663, for ikpt= 7 -P-0000 wfconv : 8 bands set=0 with npw= 4674, for ikpt= 8 -P-0000 wfconv : 8 bands set=0 with npw= 4676, for ikpt= 9 -P-0000 wfconv : 8 bands set=0 with npw= 4674, for ikpt= 10 -P-0000 wfconv : 8 bands set=0 with npw= 4663, for ikpt= 11 -P-0000 wfconv : 8 bands set=0 with npw= 4655, for ikpt= 12 -P-0000 wfconv : 8 bands set=0 with npw= 4661, for ikpt= 13 -P-0000 wfconv : 8 bands set=0 with npw= 4665, for ikpt= 14 -P-0000 wfconv : 8 bands set=0 with npw= 4675, for ikpt= 15 -P-0000 wfconv : 8 bands set=0 with npw= 4697, for ikpt= 16 -P-0000 wfconv : 8 bands set=0 with npw= 4697, for ikpt= 17 -P-0000 wfconv : 8 bands set=0 with npw= 4685, for ikpt= 18 -P-0000 wfconv : 8 bands set=0 with npw= 4665, for ikpt= 19 -P-0000 wfconv : 8 bands set=0 with npw= 4651, for ikpt= 20 -P-0000 wfconv : 8 bands set=0 with npw= 4657, for ikpt= 21 -P-0000 wfconv : 8 bands set=0 with npw= 4659, for ikpt= 22 -P-0000 wfconv : 8 bands set=0 with npw= 4666, for ikpt= 23 -P-0000 wfconv : 8 bands set=0 with npw= 4673, for ikpt= 24 -P-0000 wfconv : 8 bands set=0 with npw= 4673, for ikpt= 25 -P-0000 wfconv : 8 bands set=0 with npw= 4666, for ikpt= 26 -P-0000 wfconv : 8 bands set=0 with npw= 4659, for ikpt= 27 -P-0000 wfconv : 8 bands set=0 with npw= 4657, for ikpt= 28 -P-0000 wfconv : 8 bands set=0 with npw= 4651, for ikpt= 29 -P-0000 wfconv : 8 bands set=0 with npw= 4665, for ikpt= 30 -P-0000 wfconv : 8 bands set=0 with npw= 4685, for ikpt= 31 -P-0000 wfconv : 8 bands set=0 with npw= 4697, for ikpt= 32 -P-0000 leave_test : synchronization done... newkpt: loop on k-points done in parallel pareigocc : MPI_ALLREDUCE iter 2DEtotal(Ha) deltaE(Ha) residm vres2 getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 32 32 90 ecut(hartree)= 50.000 => boxcut(ratio)= 2.17101 scfcv3, nstep= 100 -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes -ETOT 1 -3.8076874323222 -3.808E+00 1.722E+01 0.000E+00 scfcv3: in loop continue -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 2 -3.8154042460326 -7.717E-03 1.418E-01 0.000E+00 scfcv3: in loop continue -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 3 -3.8156220894914 -2.178E-04 2.572E-04 0.000E+00 scfcv3: in loop continue -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 4 -3.8156400361945 -1.795E-05 8.390E-05 0.000E+00 scfcv3: in loop continue -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 5 -3.8156418680967 -1.832E-06 1.340E-06 0.000E+00 scfcv3: in loop continue -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 6 -3.8156420681668 -2.001E-07 5.858E-07 0.000E+00 scfcv3: in loop continue -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 7 -3.8156420908261 -2.266E-08 1.811E-08 0.000E+00 scfcv3: in loop continue -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 8 -3.8156420934339 -2.608E-09 7.633E-09 0.000E+00 scfcv3: in loop continue -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 9 -3.8156420937379 -3.040E-10 2.598E-10 0.000E+00 scfcv3: in loop continue -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 10 -3.8156420937736 -3.569E-11 1.025E-10 0.000E+00 scfcv3: in loop continue -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 11 -3.8156420937778 -4.221E-12 3.811E-12 0.000E+00 scfcv3: in loop continue -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 12 -3.8156420937783 -5.000E-13 1.462E-12 0.000E+00 scfcv3: in loop continue -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 13 -3.8156420937783 -5.596E-14 5.647E-14 0.000E+00 scfcv3: in loop continue -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 14 -3.8156420937783 -8.882E-15 2.178E-14 0.000E+00 scfcv3: in loop continue -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 15 -3.8156420937783 -4.441E-15 8.424E-16 0.000E+00 scfcv3: in loop continue -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 16 -3.8156420937783 1.776E-15 3.264E-16 0.000E+00 scfcv3: in loop continue -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 17 -3.8156420937783 -1.776E-15 1.263E-17 0.000E+00 scfcv3: in loop continue -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 18 -3.8156420937783 8.882E-16 4.911E-18 0.000E+00 scfcv3: in loop continue -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 19 -3.8156420937783 -8.882E-16 1.900E-19 0.000E+00 scfcv3: in loop continue -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 20 -3.8156420937783 8.882E-16 7.415E-20 0.000E+00 scfcv3: in loop continue -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 21 -3.8156420937783 8.882E-16 2.870E-21 0.000E+00 scfcv3: in loop continue -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 22 -3.8156420937783 -2.665E-15 1.123E-21 0.000E+00 scfcv3: in loop continue -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 23 -3.8156420937783 2.665E-15 9.915E-23 0.000E+00 At SCF step 23 max residual= 9.92E-23 < tolwfr= 1.00E-22 =>converged. scfcv3: after loop after this 3 -P-0000 leave_test : synchronization done... nstdy3: loop on k-points and spins done in parallel ioarr: writing density data ioarr: file name is graphite_Ramano_DS3_DEN15 ioarr: data written to disk file graphite_Ramano_DS3_DEN15 -P-0000 leave_test : synchronization done... ================================================================================ ----iterations are completed or convergence reached---- outwf : write wavefunction to file graphite_Ramano_DS3_1WF15 -P-0000 leave_test : synchronization done... loper3 : ek2= 7.6505763810E+00 f-sum rule ratio= 1.0016872948E+00 (note : ecutsm/=0) Eight components of 2nd-order total energy (hartree) are 1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions kin0= 6.26669493E+00 eigvalue= -7.46030004E-02 local= -2.61973101E+00 4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs kin1= -7.66348516E+00 Hartree= 0.00000000E+00 xc= 0.00000000E+00 7,8,9: eventually, occupation + non-local contributions edocc= 0.00000000E+00 enl0= 2.43281174E-01 enl1= 3.22009709E-02 1-9 gives the relaxation energy (to be shifted if some occ is /=2.0) erelax= -3.81564209E+00 No Ewald or frozen-wf contrib.: the relaxation energy is the total one 2DEtotal= -0.3815642094E+01 Ha. Also 2DEtotal= -0.103828904128E+03 eV ( non-var. 2DEtotal : -3.8156420938E+00 Ha) loper3 : exiting ================================================================================ ---- first-order wavefunction calculations are completed ---- Total localisation tensor (bohr^2) in cartesian coordinates WARNING : still subject to testing - especially symmetries. WARNING : Localization tensor in reciprocal space incomplete, transformation to cartesian coordinates may be wrong. respfn : d/dk was computed, but no 2DTE, so no DDB output. respfn : exiting driver : after respfn driver : 0 driver : 1 driver : 2 -P-0000 -P-0000 ================================================================================ -P-0000 == DATASET 4 ================================================================== -P-0000 dtsetcopy : copying area algalch the actual size () of the index () differs from its standard size () dtsetcopy : copying area kberry the actual size () of the index () differs from its standard size () dtsetcopy : copying area nband the actual size () of the index () differs from its standard size () dtsetcopy : allocated densty= T dtsetcopy : copying area mixalch the actual size () of the index () differs from its standard size () dtsetcopy : copying area mixalch the actual size () of the index () differs from its standard size () dtsetcopy : copying area occ_orig the actual size () of the index () differs from its standard size () dtsetcopy : copying area shiftk the actual size () of the index () differs from its standard size () mkfilename : getwfk/=0, take file _WFK from output of DATASET 2. mkfilename : getddk/=0, take file _1WF from output of DATASET 3. getdim_nloc : deduce lmnmax = 1, lnmax = 1, lmnmaxso= 1, lnmaxso= 1. distrb2: enter mpi_enreg%parareel= 0 mpi_enreg%paralbd= 1 mpi_enreg%paral_compil_respfn= 0 distrb2: exit Unit cell volume ucvol= 2.3862496E+02 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 1.20000000E+02 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 32 32 90 ecut(hartree)= 55.125 => boxcut(ratio)= 2.06763 -P-0000 leave_test : synchronization done... kpgio: loop on k-points done in parallel -P-0000 -P-0000 ================================================================================ -P-0000 -P-0000 - hdr_check: checking restart file header for consistency - -P-0000 -P-0000 -P-0000 current calculation restart file -P-0000 ------------------- ------------ -P-0000 -P-0000 calculation expects a wf_planewave | input file contains a wf_planewave -P-0000 . ABINIT code version 5.4.4 | ABINIT code version 5.4.4 -P-0000 . date 20081122 bantot 4096 natom 4 | date 20081122 bantot 4096 natom 4 -P-0000 nkpt 512 nsym 24 ngfft 32, 32, 90 | nkpt 512 nsym 24 ngfft 32, 32, 90 -P-0000 ntypat 1 ecut_eff 55.1250000 | ntypat 1 ecut_eff 55.1250000 -P-0000 usepaw 0 | usepaw 0 -P-0000 usewvl 0 | usewvl 0 -P-0000 rprimd: | rprimd: -P-0000 4.6306156 0.0000000 0.0000000 | 4.6306156 0.0000000 0.0000000 -P-0000 -2.3153078 4.0102307 0.0000000 | -2.3153078 4.0102307 0.0000000 -P-0000 0.0000000 0.0000000 12.8501377 | 0.0000000 0.0000000 12.8501377 -P-0000 nband: | nband: -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 -P-0000 symafm: | symafm: -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 symrel: | symrel: -P-0000 1 0 0 0 1 0 0 0 1 | 1 0 0 0 1 0 0 0 1 -P-0000 -1 0 0 0 -1 0 0 0 -1 | -1 0 0 0 -1 0 0 0 -1 -P-0000 0 1 0 1 0 0 0 0 1 | 0 1 0 1 0 0 0 0 1 -P-0000 0 -1 0 -1 0 0 0 0 -1 | 0 -1 0 -1 0 0 0 0 -1 -P-0000 1 1 0 -1 0 0 0 0 1 | 1 1 0 -1 0 0 0 0 1 -P-0000 -1 -1 0 1 0 0 0 0 -1 | -1 -1 0 1 0 0 0 0 -1 -P-0000 -1 0 0 1 1 0 0 0 1 | -1 0 0 1 1 0 0 0 1 -P-0000 1 0 0 -1 -1 0 0 0 -1 | 1 0 0 -1 -1 0 0 0 -1 -P-0000 0 1 0 -1 -1 0 0 0 1 | 0 1 0 -1 -1 0 0 0 1 -P-0000 0 -1 0 1 1 0 0 0 -1 | 0 -1 0 1 1 0 0 0 -1 -P-0000 -1 -1 0 0 1 0 0 0 1 | -1 -1 0 0 1 0 0 0 1 -P-0000 1 1 0 0 -1 0 0 0 -1 | 1 1 0 0 -1 0 0 0 -1 -P-0000 -1 0 0 0 -1 0 0 0 1 | -1 0 0 0 -1 0 0 0 1 -P-0000 1 0 0 0 1 0 0 0 -1 | 1 0 0 0 1 0 0 0 -1 -P-0000 0 -1 0 -1 0 0 0 0 1 | 0 -1 0 -1 0 0 0 0 1 -P-0000 0 1 0 1 0 0 0 0 -1 | 0 1 0 1 0 0 0 0 -1 -P-0000 -1 -1 0 1 0 0 0 0 1 | -1 -1 0 1 0 0 0 0 1 -P-0000 1 1 0 -1 0 0 0 0 -1 | 1 1 0 -1 0 0 0 0 -1 -P-0000 1 0 0 -1 -1 0 0 0 1 | 1 0 0 -1 -1 0 0 0 1 -P-0000 -1 0 0 1 1 0 0 0 -1 | -1 0 0 1 1 0 0 0 -1 -P-0000 0 -1 0 1 1 0 0 0 1 | 0 -1 0 1 1 0 0 0 1 -P-0000 0 1 0 -1 -1 0 0 0 -1 | 0 1 0 -1 -1 0 0 0 -1 -P-0000 1 1 0 0 -1 0 0 0 1 | 1 1 0 0 -1 0 0 0 1 -P-0000 -1 -1 0 0 1 0 0 0 -1 | -1 -1 0 0 1 0 0 0 -1 -P-0000 typat: | typat: -P-0000 1 1 1 1 | 1 1 1 1 -P-0000 so_psp : | so_psp : -P-0000 1 | 1 -P-0000 istwfk: | istwfk: -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 -P-0000 kpt: | kpt: -P-0000 0.0000000 0.0000000 0.1250000 | 0.0000000 0.0000000 0.1250000 -P-0000 0.0625000 0.0000000 0.1250000 | 0.0625000 0.0000000 0.1250000 -P-0000 0.1250000 0.0000000 0.1250000 | 0.1250000 0.0000000 0.1250000 -P-0000 0.1875000 0.0000000 0.1250000 | 0.1875000 0.0000000 0.1250000 -P-0000 0.2500000 0.0000000 0.1250000 | 0.2500000 0.0000000 0.1250000 -P-0000 wtk: | wtk: -P-0000 0.002 0.002 0.002 0.002 0.002 | 0.002 0.002 0.002 0.002 0.002 -P-0000 occ: | occ: -P-0000 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 | 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 -P-0000 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 | 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 -P-0000 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 | 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 -P-0000 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 | 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 -P-0000 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 | 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 -P-0000 tnons: | tnons: -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 znucl: | znucl: -P-0000 6.00 | 6.00 -P-0000 pseudopotential atom type 1: | pseudopotential atom type 1: -P-0000 pspso 0 pspxc 1 | pspso 0 pspxc 1 -P-0000 pspdat 940714 pspcod 1 zion 4.0 | pspdat 940714 pspcod 1 zion 4.0 -P-0000 xred: | xred: -P-0000 0.0000000 0.0000000 0.2500000 | 0.0000000 0.0000000 0.2500000 -P-0000 0.3333333 0.6666667 0.2500000 | 0.3333333 0.6666667 0.2500000 -P-0000 0.0000000 0.0000000 0.7500000 | 0.0000000 0.0000000 0.7500000 -P-0000 0.6666667 0.3333333 0.7500000 | 0.6666667 0.3333333 0.7500000 -P-0000 hdr_check: Wavefunction file is OK for direct restart of calculation -P-0000 ================================================================================ wfsinp : enter -P-0000 initwf : disk file gives npw= 4693 nband= 8 for k pt number= 1 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4697 nband= 8 for k pt number= 2 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4675 nband= 8 for k pt number= 3 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4665 nband= 8 for k pt number= 4 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4661 nband= 8 for k pt number= 5 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4655 nband= 8 for k pt number= 6 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4663 nband= 8 for k pt number= 7 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4674 nband= 8 for k pt number= 8 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4676 nband= 8 for k pt number= 9 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4674 nband= 8 for k pt number= 10 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4663 nband= 8 for k pt number= 11 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4655 nband= 8 for k pt number= 12 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4661 nband= 8 for k pt number= 13 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4665 nband= 8 for k pt number= 14 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4675 nband= 8 for k pt number= 15 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4697 nband= 8 for k pt number= 16 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4697 nband= 8 for k pt number= 17 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4685 nband= 8 for k pt number= 18 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4665 nband= 8 for k pt number= 19 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4651 nband= 8 for k pt number= 20 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4657 nband= 8 for k pt number= 21 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4659 nband= 8 for k pt number= 22 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4666 nband= 8 for k pt number= 23 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4673 nband= 8 for k pt number= 24 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4673 nband= 8 for k pt number= 25 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4666 nband= 8 for k pt number= 26 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4659 nband= 8 for k pt number= 27 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4657 nband= 8 for k pt number= 28 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4651 nband= 8 for k pt number= 29 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4665 nband= 8 for k pt number= 30 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4685 nband= 8 for k pt number= 31 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4697 nband= 8 for k pt number= 32 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 leave_test : synchronization done... wfsinp: loop on k-points and spins done in parallel pareigocc : MPI_ALLREDUCE -P-0000 leave_test : synchronization done... wfsinp: loop on k-points done in parallel -P-0000 leave_test : synchronization done... newkpt: loop on k-points done in parallel pareigocc : MPI_ALLREDUCE respfn : eigen0 array symatm: atom number 1 is reached starting at atom 1 3 3 1 3 1 1 3 1 3 3 1 3 1 1 3 1 3 3 1 3 1 1 3 symatm: atom number 2 is reached starting at atom 2 4 4 2 4 2 2 4 2 4 4 2 4 2 2 4 2 4 4 2 4 2 2 4 symatm: atom number 3 is reached starting at atom 3 1 1 3 1 3 3 1 3 1 1 3 1 3 3 1 3 1 1 3 1 3 3 1 symatm: atom number 4 is reached starting at atom 4 2 2 4 2 4 4 2 4 2 2 4 2 4 4 2 4 2 2 4 2 4 4 2 -P-0000 leave_test : synchronization done... mkrho: loop on k-points and spins done in parallel ,Min el dens= 3.4278E-03 el/bohr^3 at reduced coord. 0.6563 0.3125 0.0222 ,Max el dens= 3.4348E-01 el/bohr^3 at reduced coord. 0.9063 0.8125 0.7556 getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 32 32 90 ecut(hartree)= 50.000 => boxcut(ratio)= 2.17101 forstrnps: loop on k-points and spins done in parallel -P-0000 leave_test : synchronization done... ==> initialize data related to q vector <== respfn : the norm of the phonon wavelength (as input) was small (<1.d-7). q has been set exactly to (0 0 0) symq3 : found symmetry 1 preserves q symq3 : found symmetry 1 + TimeReversal preserves q symq3 : found symmetry 2 preserves q symq3 : found symmetry 2 + TimeReversal preserves q symq3 : found symmetry 3 preserves q symq3 : found symmetry 3 + TimeReversal preserves q symq3 : found symmetry 4 preserves q symq3 : found symmetry 4 + TimeReversal preserves q symq3 : found symmetry 5 preserves q symq3 : found symmetry 5 + TimeReversal preserves q symq3 : found symmetry 6 preserves q symq3 : found symmetry 6 + TimeReversal preserves q symq3 : found symmetry 7 preserves q symq3 : found symmetry 7 + TimeReversal preserves q symq3 : found symmetry 8 preserves q symq3 : found symmetry 8 + TimeReversal preserves q symq3 : found symmetry 9 preserves q symq3 : found symmetry 9 + TimeReversal preserves q symq3 : found symmetry 10 preserves q symq3 : found symmetry 10 + TimeReversal preserves q symq3 : found symmetry 11 preserves q symq3 : found symmetry 11 + TimeReversal preserves q symq3 : found symmetry 12 preserves q symq3 : found symmetry 12 + TimeReversal preserves q symq3 : found symmetry 13 preserves q symq3 : found symmetry 13 + TimeReversal preserves q symq3 : found symmetry 14 preserves q symq3 : found symmetry 14 + TimeReversal preserves q symq3 : found symmetry 15 preserves q symq3 : found symmetry 15 + TimeReversal preserves q symq3 : found symmetry 16 preserves q symq3 : found symmetry 16 + TimeReversal preserves q symq3 : found symmetry 17 preserves q symq3 : found symmetry 17 + TimeReversal preserves q symq3 : found symmetry 18 preserves q symq3 : found symmetry 18 + TimeReversal preserves q symq3 : found symmetry 19 preserves q symq3 : found symmetry 19 + TimeReversal preserves q symq3 : found symmetry 20 preserves q symq3 : found symmetry 20 + TimeReversal preserves q symq3 : found symmetry 21 preserves q symq3 : found symmetry 21 + TimeReversal preserves q symq3 : found symmetry 22 preserves q symq3 : found symmetry 22 + TimeReversal preserves q symq3 : found symmetry 23 preserves q symq3 : found symmetry 23 + TimeReversal preserves q symq3 : found symmetry 24 preserves q symq3 : found symmetry 24 + TimeReversal preserves q symq3 : able to use time-reversal symmetry. (except for gamma, not yet able to use time-reversal symmetry) ================================================================================ Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 4.6306156 0.0000000 0.0000000 G(1)= 0.2159540 0.1246811 0.0000000 R(2)= -2.3153078 4.0102307 0.0000000 G(2)= 0.0000000 0.2493622 0.0000000 R(3)= 0.0000000 0.0000000 12.8501377 G(3)= 0.0000000 0.0000000 0.0778202 Unit cell volume ucvol= 2.3862496E+02 bohr^3 Unit cell volume ucvol= 2.3862496E+02 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 1.20000000E+02 degrees Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 1.20000000E+02 degrees The perturbation idir= 2 ipert= 1 is symmetric of a previously calculated perturbation. So, its SCF calculation is not needed. The perturbation idir= 2 ipert= 2 is symmetric of a previously calculated perturbation. So, its SCF calculation is not needed. The perturbation idir= 1 ipert= 3 is symmetric of a previously calculated perturbation. So, its SCF calculation is not needed. The perturbation idir= 2 ipert= 3 is symmetric of a previously calculated perturbation. So, its SCF calculation is not needed. The perturbation idir= 3 ipert= 3 is symmetric of a previously calculated perturbation. So, its SCF calculation is not needed. The perturbation idir= 1 ipert= 4 is symmetric of a previously calculated perturbation. So, its SCF calculation is not needed. The perturbation idir= 2 ipert= 4 is symmetric of a previously calculated perturbation. So, its SCF calculation is not needed. The perturbation idir= 3 ipert= 4 is symmetric of a previously calculated perturbation. So, its SCF calculation is not needed. -------------------------------------------------------------------------------- Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000 Perturbation : displacement of atom 1 along direction 1 loper3 2 nkpt 512 symatm: atom number 1 is reached starting at atom 1 symatm: atom number 2 is reached starting at atom 2 symatm: atom number 3 is reached starting at atom 3 symatm: atom number 4 is reached starting at atom 4 symkpt : not enough symmetry to change the number of k points. getmpw: optimal value of mpw= 4697 distrb2: enter mpi_enreg%parareel= 0 mpi_enreg%paralbd= 1 mpi_enreg%paral_compil_respfn= 0 distrb2: exit -P-0000 leave_test : synchronization done... kpgio: loop on k-points done in parallel -P-0000 -P-0000 ================================================================================ -P-0000 -P-0000 - hdr_check: checking restart file header for consistency - -P-0000 -P-0000 -P-0000 current calculation restart file -P-0000 ------------------- ------------ -P-0000 -P-0000 calculation expects a wf_planewave | input file contains a wf_planewave -P-0000 . ABINIT code version 5.4.4 | ABINIT code version 5.4.4 -P-0000 . date 20081122 bantot 4096 natom 4 | date 20081122 bantot 4096 natom 4 -P-0000 nkpt 512 nsym 24 ngfft 32, 32, 90 | nkpt 512 nsym 24 ngfft 32, 32, 90 -P-0000 ntypat 1 ecut_eff 55.1250000 | ntypat 1 ecut_eff 55.1250000 -P-0000 usepaw 0 | usepaw 0 -P-0000 usewvl 0 | usewvl 0 -P-0000 rprimd: | rprimd: -P-0000 4.6306156 0.0000000 0.0000000 | 4.6306156 0.0000000 0.0000000 -P-0000 -2.3153078 4.0102307 0.0000000 | -2.3153078 4.0102307 0.0000000 -P-0000 0.0000000 0.0000000 12.8501377 | 0.0000000 0.0000000 12.8501377 -P-0000 nband: | nband: -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 -P-0000 symafm: | symafm: -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 symrel: | symrel: -P-0000 1 0 0 0 1 0 0 0 1 | 1 0 0 0 1 0 0 0 1 -P-0000 -1 0 0 0 -1 0 0 0 -1 | -1 0 0 0 -1 0 0 0 -1 -P-0000 0 1 0 1 0 0 0 0 1 | 0 1 0 1 0 0 0 0 1 -P-0000 0 -1 0 -1 0 0 0 0 -1 | 0 -1 0 -1 0 0 0 0 -1 -P-0000 1 1 0 -1 0 0 0 0 1 | 1 1 0 -1 0 0 0 0 1 -P-0000 -1 -1 0 1 0 0 0 0 -1 | -1 -1 0 1 0 0 0 0 -1 -P-0000 -1 0 0 1 1 0 0 0 1 | -1 0 0 1 1 0 0 0 1 -P-0000 1 0 0 -1 -1 0 0 0 -1 | 1 0 0 -1 -1 0 0 0 -1 -P-0000 0 1 0 -1 -1 0 0 0 1 | 0 1 0 -1 -1 0 0 0 1 -P-0000 0 -1 0 1 1 0 0 0 -1 | 0 -1 0 1 1 0 0 0 -1 -P-0000 -1 -1 0 0 1 0 0 0 1 | -1 -1 0 0 1 0 0 0 1 -P-0000 1 1 0 0 -1 0 0 0 -1 | 1 1 0 0 -1 0 0 0 -1 -P-0000 -1 0 0 0 -1 0 0 0 1 | -1 0 0 0 -1 0 0 0 1 -P-0000 1 0 0 0 1 0 0 0 -1 | 1 0 0 0 1 0 0 0 -1 -P-0000 0 -1 0 -1 0 0 0 0 1 | 0 -1 0 -1 0 0 0 0 1 -P-0000 0 1 0 1 0 0 0 0 -1 | 0 1 0 1 0 0 0 0 -1 -P-0000 -1 -1 0 1 0 0 0 0 1 | -1 -1 0 1 0 0 0 0 1 -P-0000 1 1 0 -1 0 0 0 0 -1 | 1 1 0 -1 0 0 0 0 -1 -P-0000 1 0 0 -1 -1 0 0 0 1 | 1 0 0 -1 -1 0 0 0 1 -P-0000 -1 0 0 1 1 0 0 0 -1 | -1 0 0 1 1 0 0 0 -1 -P-0000 0 -1 0 1 1 0 0 0 1 | 0 -1 0 1 1 0 0 0 1 -P-0000 0 1 0 -1 -1 0 0 0 -1 | 0 1 0 -1 -1 0 0 0 -1 -P-0000 1 1 0 0 -1 0 0 0 1 | 1 1 0 0 -1 0 0 0 1 -P-0000 -1 -1 0 0 1 0 0 0 -1 | -1 -1 0 0 1 0 0 0 -1 -P-0000 typat: | typat: -P-0000 1 1 1 1 | 1 1 1 1 -P-0000 so_psp : | so_psp : -P-0000 1 | 1 -P-0000 istwfk: | istwfk: -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 -P-0000 kpt: | kpt: -P-0000 0.0000000 0.0000000 0.1250000 | 0.0000000 0.0000000 0.1250000 -P-0000 0.0625000 0.0000000 0.1250000 | 0.0625000 0.0000000 0.1250000 -P-0000 0.1250000 0.0000000 0.1250000 | 0.1250000 0.0000000 0.1250000 -P-0000 0.1875000 0.0000000 0.1250000 | 0.1875000 0.0000000 0.1250000 -P-0000 0.2500000 0.0000000 0.1250000 | 0.2500000 0.0000000 0.1250000 -P-0000 wtk: | wtk: -P-0000 0.002 0.002 0.002 0.002 0.002 | 0.002 0.002 0.002 0.002 0.002 -P-0000 occ: | occ: -P-0000 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 | 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 -P-0000 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 | 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 -P-0000 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 | 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 -P-0000 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 | 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 -P-0000 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 | 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 -P-0000 tnons: | tnons: -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 znucl: | znucl: -P-0000 6.00 | 6.00 -P-0000 pseudopotential atom type 1: | pseudopotential atom type 1: -P-0000 pspso 0 pspxc 1 | pspso 0 pspxc 1 -P-0000 pspdat 940714 pspcod 1 zion 4.0 | pspdat 940714 pspcod 1 zion 4.0 -P-0000 xred: | xred: -P-0000 0.0000000 0.0000000 0.2500000 | 0.0000000 0.0000000 0.2500000 -P-0000 0.3333333 0.6666667 0.2500000 | 0.3333333 0.6666667 0.2500000 -P-0000 0.0000000 0.0000000 0.7500000 | 0.0000000 0.0000000 0.7500000 -P-0000 0.6666667 0.3333333 0.7500000 | 0.6666667 0.3333333 0.7500000 -P-0000 hdr_check: Wavefunction file is OK for direct restart of calculation -P-0000 ================================================================================ wfsinp : enter -P-0000 initwf : disk file gives npw= 4693 nband= 8 for k pt number= 1 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4697 nband= 8 for k pt number= 2 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4675 nband= 8 for k pt number= 3 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4665 nband= 8 for k pt number= 4 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4661 nband= 8 for k pt number= 5 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4655 nband= 8 for k pt number= 6 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4663 nband= 8 for k pt number= 7 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4674 nband= 8 for k pt number= 8 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4676 nband= 8 for k pt number= 9 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4674 nband= 8 for k pt number= 10 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4663 nband= 8 for k pt number= 11 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4655 nband= 8 for k pt number= 12 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4661 nband= 8 for k pt number= 13 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4665 nband= 8 for k pt number= 14 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4675 nband= 8 for k pt number= 15 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4697 nband= 8 for k pt number= 16 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4697 nband= 8 for k pt number= 17 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4685 nband= 8 for k pt number= 18 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4665 nband= 8 for k pt number= 19 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4651 nband= 8 for k pt number= 20 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4657 nband= 8 for k pt number= 21 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4659 nband= 8 for k pt number= 22 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4666 nband= 8 for k pt number= 23 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4673 nband= 8 for k pt number= 24 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4673 nband= 8 for k pt number= 25 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4666 nband= 8 for k pt number= 26 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4659 nband= 8 for k pt number= 27 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4657 nband= 8 for k pt number= 28 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4651 nband= 8 for k pt number= 29 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4665 nband= 8 for k pt number= 30 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4685 nband= 8 for k pt number= 31 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4697 nband= 8 for k pt number= 32 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 leave_test : synchronization done... wfsinp: loop on k-points and spins done in parallel pareigocc : MPI_ALLREDUCE -P-0000 leave_test : synchronization done... wfsinp: loop on k-points done in parallel -P-0000 leave_test : synchronization done... newkpt: loop on k-points done in parallel pareigocc : MPI_ALLREDUCE getmpw: optimal value of mpw= 4697 -P-0000 leave_test : synchronization done... kpgio: loop on k-points done in parallel -P-0000 -P-0000 ================================================================================ -P-0000 -P-0000 - hdr_check: checking restart file header for consistency - -P-0000 -P-0000 -P-0000 current calculation restart file -P-0000 ------------------- ------------ -P-0000 -P-0000 calculation expects a wf_planewave | input file contains a wf_planewave -P-0000 . ABINIT code version 5.4.4 | ABINIT code version 5.4.4 -P-0000 . date 20081122 bantot 4096 natom 4 | date 20081122 bantot 4096 natom 4 -P-0000 nkpt 512 nsym 24 ngfft 32, 32, 90 | nkpt 512 nsym 24 ngfft 32, 32, 90 -P-0000 ntypat 1 ecut_eff 55.1250000 | ntypat 1 ecut_eff 55.1250000 -P-0000 usepaw 0 | usepaw 0 -P-0000 usewvl 0 | usewvl 0 -P-0000 rprimd: | rprimd: -P-0000 4.6306156 0.0000000 0.0000000 | 4.6306156 0.0000000 0.0000000 -P-0000 -2.3153078 4.0102307 0.0000000 | -2.3153078 4.0102307 0.0000000 -P-0000 0.0000000 0.0000000 12.8501377 | 0.0000000 0.0000000 12.8501377 -P-0000 nband: | nband: -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 -P-0000 symafm: | symafm: -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 symrel: | symrel: -P-0000 1 0 0 0 1 0 0 0 1 | 1 0 0 0 1 0 0 0 1 -P-0000 -1 0 0 0 -1 0 0 0 -1 | -1 0 0 0 -1 0 0 0 -1 -P-0000 0 1 0 1 0 0 0 0 1 | 0 1 0 1 0 0 0 0 1 -P-0000 0 -1 0 -1 0 0 0 0 -1 | 0 -1 0 -1 0 0 0 0 -1 -P-0000 1 1 0 -1 0 0 0 0 1 | 1 1 0 -1 0 0 0 0 1 -P-0000 -1 -1 0 1 0 0 0 0 -1 | -1 -1 0 1 0 0 0 0 -1 -P-0000 -1 0 0 1 1 0 0 0 1 | -1 0 0 1 1 0 0 0 1 -P-0000 1 0 0 -1 -1 0 0 0 -1 | 1 0 0 -1 -1 0 0 0 -1 -P-0000 0 1 0 -1 -1 0 0 0 1 | 0 1 0 -1 -1 0 0 0 1 -P-0000 0 -1 0 1 1 0 0 0 -1 | 0 -1 0 1 1 0 0 0 -1 -P-0000 -1 -1 0 0 1 0 0 0 1 | -1 -1 0 0 1 0 0 0 1 -P-0000 1 1 0 0 -1 0 0 0 -1 | 1 1 0 0 -1 0 0 0 -1 -P-0000 -1 0 0 0 -1 0 0 0 1 | -1 0 0 0 -1 0 0 0 1 -P-0000 1 0 0 0 1 0 0 0 -1 | 1 0 0 0 1 0 0 0 -1 -P-0000 0 -1 0 -1 0 0 0 0 1 | 0 -1 0 -1 0 0 0 0 1 -P-0000 0 1 0 1 0 0 0 0 -1 | 0 1 0 1 0 0 0 0 -1 -P-0000 -1 -1 0 1 0 0 0 0 1 | -1 -1 0 1 0 0 0 0 1 -P-0000 1 1 0 -1 0 0 0 0 -1 | 1 1 0 -1 0 0 0 0 -1 -P-0000 1 0 0 -1 -1 0 0 0 1 | 1 0 0 -1 -1 0 0 0 1 -P-0000 -1 0 0 1 1 0 0 0 -1 | -1 0 0 1 1 0 0 0 -1 -P-0000 0 -1 0 1 1 0 0 0 1 | 0 -1 0 1 1 0 0 0 1 -P-0000 0 1 0 -1 -1 0 0 0 -1 | 0 1 0 -1 -1 0 0 0 -1 -P-0000 1 1 0 0 -1 0 0 0 1 | 1 1 0 0 -1 0 0 0 1 -P-0000 -1 -1 0 0 1 0 0 0 -1 | -1 -1 0 0 1 0 0 0 -1 -P-0000 typat: | typat: -P-0000 1 1 1 1 | 1 1 1 1 -P-0000 so_psp : | so_psp : -P-0000 1 | 1 -P-0000 istwfk: | istwfk: -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 -P-0000 kpt: | kpt: -P-0000 0.0000000 0.0000000 0.1250000 | 0.0000000 0.0000000 0.1250000 -P-0000 0.0625000 0.0000000 0.1250000 | 0.0625000 0.0000000 0.1250000 -P-0000 0.1250000 0.0000000 0.1250000 | 0.1250000 0.0000000 0.1250000 -P-0000 0.1875000 0.0000000 0.1250000 | 0.1875000 0.0000000 0.1250000 -P-0000 0.2500000 0.0000000 0.1250000 | 0.2500000 0.0000000 0.1250000 -P-0000 wtk: | wtk: -P-0000 0.002 0.002 0.002 0.002 0.002 | 0.002 0.002 0.002 0.002 0.002 -P-0000 occ: | occ: -P-0000 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 | 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 -P-0000 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 | 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 -P-0000 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 | 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 -P-0000 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 | 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 -P-0000 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 | 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 -P-0000 tnons: | tnons: -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 znucl: | znucl: -P-0000 6.00 | 6.00 -P-0000 pseudopotential atom type 1: | pseudopotential atom type 1: -P-0000 pspso 0 pspxc 1 | pspso 0 pspxc 1 -P-0000 pspdat 940714 pspcod 1 zion 4.0 | pspdat 940714 pspcod 1 zion 4.0 -P-0000 xred: | xred: -P-0000 0.0000000 0.0000000 0.2500000 | 0.0000000 0.0000000 0.2500000 -P-0000 0.3333333 0.6666667 0.2500000 | 0.3333333 0.6666667 0.2500000 -P-0000 0.0000000 0.0000000 0.7500000 | 0.0000000 0.0000000 0.7500000 -P-0000 0.6666667 0.3333333 0.7500000 | 0.6666667 0.3333333 0.7500000 -P-0000 hdr_check: Wavefunction file is OK for direct restart of calculation -P-0000 ================================================================================ wfsinp : enter -P-0000 initwf : disk file gives npw= 4693 nband= 8 for k pt number= 1 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4697 nband= 8 for k pt number= 2 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4675 nband= 8 for k pt number= 3 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4665 nband= 8 for k pt number= 4 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4661 nband= 8 for k pt number= 5 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4655 nband= 8 for k pt number= 6 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4663 nband= 8 for k pt number= 7 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4674 nband= 8 for k pt number= 8 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4676 nband= 8 for k pt number= 9 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4674 nband= 8 for k pt number= 10 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4663 nband= 8 for k pt number= 11 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4655 nband= 8 for k pt number= 12 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4661 nband= 8 for k pt number= 13 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4665 nband= 8 for k pt number= 14 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4675 nband= 8 for k pt number= 15 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4697 nband= 8 for k pt number= 16 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4697 nband= 8 for k pt number= 17 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4685 nband= 8 for k pt number= 18 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4665 nband= 8 for k pt number= 19 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4651 nband= 8 for k pt number= 20 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4657 nband= 8 for k pt number= 21 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4659 nband= 8 for k pt number= 22 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4666 nband= 8 for k pt number= 23 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4673 nband= 8 for k pt number= 24 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4673 nband= 8 for k pt number= 25 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4666 nband= 8 for k pt number= 26 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4659 nband= 8 for k pt number= 27 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4657 nband= 8 for k pt number= 28 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4651 nband= 8 for k pt number= 29 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4665 nband= 8 for k pt number= 30 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4685 nband= 8 for k pt number= 31 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4697 nband= 8 for k pt number= 32 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 leave_test : synchronization done... wfsinp: loop on k-points and spins done in parallel pareigocc : MPI_ALLREDUCE -P-0000 leave_test : synchronization done... wfsinp: loop on k-points done in parallel -P-0000 leave_test : synchronization done... newkpt: loop on k-points done in parallel pareigocc : MPI_ALLREDUCE loper3 : eigenq array Initialisation of the first-order wave-functions : ireadwf= 0 -P-0000 wfconv : 8 bands set=0 with npw= 4693, for ikpt= 1 -P-0000 wfconv : 8 bands set=0 with npw= 4697, for ikpt= 2 -P-0000 wfconv : 8 bands set=0 with npw= 4675, for ikpt= 3 -P-0000 wfconv : 8 bands set=0 with npw= 4665, for ikpt= 4 -P-0000 wfconv : 8 bands set=0 with npw= 4661, for ikpt= 5 -P-0000 wfconv : 8 bands set=0 with npw= 4655, for ikpt= 6 -P-0000 wfconv : 8 bands set=0 with npw= 4663, for ikpt= 7 -P-0000 wfconv : 8 bands set=0 with npw= 4674, for ikpt= 8 -P-0000 wfconv : 8 bands set=0 with npw= 4676, for ikpt= 9 -P-0000 wfconv : 8 bands set=0 with npw= 4674, for ikpt= 10 -P-0000 wfconv : 8 bands set=0 with npw= 4663, for ikpt= 11 -P-0000 wfconv : 8 bands set=0 with npw= 4655, for ikpt= 12 -P-0000 wfconv : 8 bands set=0 with npw= 4661, for ikpt= 13 -P-0000 wfconv : 8 bands set=0 with npw= 4665, for ikpt= 14 -P-0000 wfconv : 8 bands set=0 with npw= 4675, for ikpt= 15 -P-0000 wfconv : 8 bands set=0 with npw= 4697, for ikpt= 16 -P-0000 wfconv : 8 bands set=0 with npw= 4697, for ikpt= 17 -P-0000 wfconv : 8 bands set=0 with npw= 4685, for ikpt= 18 -P-0000 wfconv : 8 bands set=0 with npw= 4665, for ikpt= 19 -P-0000 wfconv : 8 bands set=0 with npw= 4651, for ikpt= 20 -P-0000 wfconv : 8 bands set=0 with npw= 4657, for ikpt= 21 -P-0000 wfconv : 8 bands set=0 with npw= 4659, for ikpt= 22 -P-0000 wfconv : 8 bands set=0 with npw= 4666, for ikpt= 23 -P-0000 wfconv : 8 bands set=0 with npw= 4673, for ikpt= 24 -P-0000 wfconv : 8 bands set=0 with npw= 4673, for ikpt= 25 -P-0000 wfconv : 8 bands set=0 with npw= 4666, for ikpt= 26 -P-0000 wfconv : 8 bands set=0 with npw= 4659, for ikpt= 27 -P-0000 wfconv : 8 bands set=0 with npw= 4657, for ikpt= 28 -P-0000 wfconv : 8 bands set=0 with npw= 4651, for ikpt= 29 -P-0000 wfconv : 8 bands set=0 with npw= 4665, for ikpt= 30 -P-0000 wfconv : 8 bands set=0 with npw= 4685, for ikpt= 31 -P-0000 wfconv : 8 bands set=0 with npw= 4697, for ikpt= 32 -P-0000 leave_test : synchronization done... newkpt: loop on k-points done in parallel pareigocc : MPI_ALLREDUCE iter 2DEtotal(Ha) deltaE(Ha) residm vres2 getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 32 32 90 ecut(hartree)= 50.000 => boxcut(ratio)= 2.17101 scfcv3, nstep= 100 ITER STEP NUMBER 1 -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes -ETOT 1 23.414676208212 -2.341E+02 1.167E+01 4.477E+04 Simple mixing update: residual square of the potential : 6944.996382293572 scfcv3: in loop continue ITER STEP NUMBER 2 -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 2 14.555230382771 -8.859E+00 8.226E-02 9.112E+03 Pulay update with 1 previous iterations: mixing of old trial potential : alpha(m:m-4)= 1.81 -0.812 scfcv3: in loop continue ITER STEP NUMBER 3 -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 3 12.437382896780 -2.118E+00 2.089E-01 1.921E+01 Pulay update with 2 previous iterations: mixing of old trial potential : alpha(m:m-4)= 1.90 -1.63 0.735 scfcv3: in loop continue ITER STEP NUMBER 4 -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 4 12.429313420287 -8.069E-03 2.571E-03 1.355E+00 Pulay update with 3 previous iterations: mixing of old trial potential : alpha(m:m-4)= 1.23 -0.276 0.986E-01 -0.491E-01 scfcv3: in loop continue ITER STEP NUMBER 5 -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 5 12.428775394629 -5.380E-04 3.422E-03 6.131E-02 Pulay update with 4 previous iterations: mixing of old trial potential : alpha(m:m-4)= 2.11 -1.28 0.143 0.301E-01 -0.768E-02 scfcv3: in loop continue ITER STEP NUMBER 6 -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 6 12.428674086709 -1.013E-04 3.863E-04 1.624E-03 Pulay update with 5 previous iterations: mixing of old trial potential : alpha(m:m-4)= 1.47 -0.920 0.522 -0.619E-01 -0.781E-02 scfcv3: in loop continue ITER STEP NUMBER 7 -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 7 12.428640523087 -3.356E-05 3.418E-04 3.738E-04 Pulay update with 6 previous iterations: mixing of old trial potential : alpha(m:m-4)= 1.47 -0.447 -0.101 0.851E-01 -0.106E-01 scfcv3: in loop continue ITER STEP NUMBER 8 -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 8 12.428627215569 -1.331E-05 7.046E-05 4.856E-06 Pulay update with 7 previous iterations: mixing of old trial potential : alpha(m:m-4)= 1.76 -1.11 0.337 0.602E-01 -0.538E-01 scfcv3: in loop continue ITER STEP NUMBER 9 -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 9 12.428621650639 -5.565E-06 6.253E-05 3.093E-06 Pulay update with 7 previous iterations: mixing of old trial potential : alpha(m:m-4)= 1.34 -0.585E-01 -0.463 0.200 -0.220E-01 scfcv3: in loop continue ITER STEP NUMBER 10 -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 10 12.428619251646 -2.399E-06 1.315E-05 2.007E-07 Pulay update with 7 previous iterations: mixing of old trial potential : alpha(m:m-4)= 1.70 -0.900 0.907E-01 0.175 -0.642E-01 scfcv3: in loop continue ITER STEP NUMBER 11 -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 11 12.428618205916 -1.046E-06 1.169E-05 1.212E-07 Pulay update with 7 previous iterations: mixing of old trial potential : alpha(m:m-4)= 1.35 0.803E-01 -0.581 0.171 -0.374E-01 scfcv3: in loop continue ITER STEP NUMBER 12 -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 12 12.428617747753 -4.582E-07 2.486E-06 5.767E-09 Pulay update with 7 previous iterations: mixing of old trial potential : alpha(m:m-4)= 1.63 -0.823 -0.687E-01 0.302 -0.526E-01 scfcv3: in loop continue ITER STEP NUMBER 13 -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 13 12.428617546679 -2.011E-07 2.209E-06 5.964E-08 Pulay update with 7 previous iterations: mixing of old trial potential : alpha(m:m-4)= 1.05 0.655 -0.903 0.147 0.948E-01 scfcv3: in loop continue ITER STEP NUMBER 14 -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 14 12.428617458271 -8.841E-08 4.733E-07 9.316E-10 Pulay update with 7 previous iterations: mixing of old trial potential : alpha(m:m-4)= 1.13 -0.226E-01 -0.982E-01 -0.653E-01 0.639E-01 scfcv3: in loop continue ITER STEP NUMBER 15 -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 15 12.428617419396 -3.888E-08 4.198E-07 6.530E-09 Pulay update with 7 previous iterations: mixing of old trial potential : alpha(m:m-4)= 1.46 -0.207 -0.279 0.149 -0.170 scfcv3: in loop continue ITER STEP NUMBER 16 -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 16 12.428617402274 -1.712E-08 9.052E-08 2.958E-10 Pulay update with 7 previous iterations: mixing of old trial potential : alpha(m:m-4)= 1.14 -0.452 0.110 0.223 -0.222E-01 scfcv3: in loop continue ITER STEP NUMBER 17 -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 17 12.428617394733 -7.541E-09 8.023E-08 5.440E-09 Pulay update with 7 previous iterations: mixing of old trial potential : alpha(m:m-4)= 0.285 1.00 -0.482 0.798E-01 0.113 scfcv3: in loop continue ITER STEP NUMBER 18 -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 18 12.428617391406 -3.328E-09 1.739E-08 3.357E-09 Pulay update with 7 previous iterations: mixing of old trial potential : alpha(m:m-4)= -3.44 4.83 0.878 -1.74 0.610 scfcv3: in loop continue ITER STEP NUMBER 19 -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 19 12.428617389949 -1.457E-09 1.537E-08 3.789E-09 Pulay update with 7 previous iterations: mixing of old trial potential : alpha(m:m-4)= 0.641 -2.65 2.81 0.894 -0.821 scfcv3: in loop continue ITER STEP NUMBER 20 -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 20 12.428617389304 -6.449E-10 3.352E-09 2.660E-09 Pulay update with 7 previous iterations: mixing of old trial potential : alpha(m:m-4)= -3.59 2.86 1.98 -0.614 0.886 scfcv3: in loop continue ITER STEP NUMBER 21 -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 21 12.428617389014 -2.897E-10 2.957E-09 4.794E-09 Pulay update with 7 previous iterations: mixing of old trial potential : alpha(m:m-4)= 0.582E-01 -3.48 2.74 1.91 -0.581 scfcv3: in loop continue ITER STEP NUMBER 22 -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 22 12.428617388892 -1.223E-10 6.478E-10 4.588E-09 Pulay update with 7 previous iterations: mixing of old trial potential : alpha(m:m-4)= -16.9 17.4 -0.842 1.27 2.60 scfcv3: in loop continue ITER STEP NUMBER 23 -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 23 12.428617388836 -5.542E-11 5.650E-10 7.138E-10 Pulay update with 7 previous iterations: mixing of old trial potential : alpha(m:m-4)= 1.79 -17.9 16.2 -0.961 0.992 scfcv3: in loop continue ITER STEP NUMBER 24 -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 24 12.428617388809 -2.723E-11 1.266E-10 3.338E-09 Pulay update with 7 previous iterations: mixing of old trial potential : alpha(m:m-4)= 0.492E-01 1.68 -18.6 17.1 -0.855 scfcv3: in loop continue ITER STEP NUMBER 25 -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 25 12.428617388800 -8.754E-12 1.094E-10 3.357E-09 Pulay update with 7 previous iterations: mixing of old trial potential : alpha(m:m-4)= -6.11 6.39 2.02 -16.4 14.7 scfcv3: in loop continue ITER STEP NUMBER 26 -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 26 12.428617388791 -9.493E-12 2.477E-11 4.380E-09 Pulay update with 7 previous iterations: mixing of old trial potential : alpha(m:m-4)= 1.96 -2.05 0.191 2.68 -20.3 scfcv3: in loop continue ITER STEP NUMBER 27 -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 27 12.428617388789 -1.421E-12 2.085E-11 2.399E-09 Pulay update with 7 previous iterations: mixing of old trial potential : alpha(m:m-4)= 2.01 -1.16 0.103 -0.784 1.66 scfcv3: in loop continue ITER STEP NUMBER 28 -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 28 12.428617388797 7.333E-12 4.917E-12 3.663E-09 Pulay update with 7 previous iterations: mixing of old trial potential : alpha(m:m-4)= -5.51 14.4 -13.2 7.89 -1.88 scfcv3: in loop continue ITER STEP NUMBER 29 -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 29 12.428617388790 -7.049E-12 3.919E-12 1.599E-09 Pulay update with 7 previous iterations: mixing of old trial potential : alpha(m:m-4)= 3.44 3.53 -12.8 13.5 -5.74 scfcv3: in loop continue ITER STEP NUMBER 30 -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 30 12.428617388789 -9.663E-13 8.194E-13 2.533E-10 Pulay update with 7 previous iterations: mixing of old trial potential : alpha(m:m-4)= 1.22 -0.749 0.503 -0.946 0.563 scfcv3: in loop continue ITER STEP NUMBER 31 -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 31 12.428617388789 -5.684E-14 8.432E-13 5.940E-12 Pulay update with 7 previous iterations: mixing of old trial potential : alpha(m:m-4)= 1.33 -0.360 0.194 -0.103 0.364 scfcv3: in loop continue ITER STEP NUMBER 32 -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 32 12.428617388794 5.684E-12 1.531E-13 4.130E-13 At SCF step 32 vres2 = 4.13E-13 < tolvrs= 1.00E-12 =>converged. scfcv3: after loop after this 3 -open ddk wf file :graphite_Ramano_DS3_1WF13 -open ddk wf file :graphite_Ramano_DS3_1WF14 -open ddk wf file :graphite_Ramano_DS3_1WF15 -P-0000 leave_test : synchronization done... nstdy3: loop on k-points and spins done in parallel ioarr: writing density data ioarr: file name is graphite_Ramano_DS4_DEN1 ioarr: data written to disk file graphite_Ramano_DS4_DEN1 -P-0000 leave_test : synchronization done... ================================================================================ ----iterations are completed or convergence reached---- outwf : write wavefunction to file graphite_Ramano_DS4_1WF1 -P-0000 leave_test : synchronization done... Thirteen components of 2nd-order total energy (hartree) are 1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions kin0= 3.77360173E+02 eigvalue= -2.05213621E+00 local= -2.54104805E+02 4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs loc psp = -1.65685425E+02 Hartree= 2.79684842E+01 xc= -8.80286487E+00 note that "loc psp" includes a xc core correction that could be resolved 7,8,9: eventually, occupation + non-local contributions edocc= 0.00000000E+00 enl0= 1.04757026E+02 enl1= -3.24566330E+02 1-9 gives the relaxation energy (to be shifted if some occ is /=2.0) erelax= -2.45125877E+02 10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald fr.local= 3.79505659E+01 fr.nonlo= 1.81238368E+02 Ewald= 3.99723433E+01 prtene3 : non-relax= 2.591613E+02 13,14 Frozen wf xc core corrections (1) and (2) frxc 1 = -1.00317447E+01 frxc 2 = 8.42496235E+00 Resulting in : 2DEtotal= 0.1242861739E+02 Ha. Also 2DEtotal= 0.338199886570E+03 eV (2DErelax= -2.4512587741E+02 Ha. 2DEnonrelax= 2.5755449480E+02 Ha) ( non-var. 2DEtotal : 1.2428617466E+01 Ha) -------------------------------------------------------------------------------- Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000 Perturbation : displacement of atom 1 along direction 3 loper3 2 nkpt 512 symatm: atom number 1 is reached starting at atom 1 symatm: atom number 2 is reached starting at atom 2 symatm: atom number 3 is reached starting at atom 3 symatm: atom number 4 is reached starting at atom 4 symkpt : not enough symmetry to change the number of k points. getmpw: optimal value of mpw= 4697 distrb2: enter mpi_enreg%parareel= 0 mpi_enreg%paralbd= 1 mpi_enreg%paral_compil_respfn= 0 distrb2: exit -P-0000 leave_test : synchronization done... kpgio: loop on k-points done in parallel -P-0000 -P-0000 ================================================================================ -P-0000 -P-0000 - hdr_check: checking restart file header for consistency - -P-0000 -P-0000 -P-0000 current calculation restart file -P-0000 ------------------- ------------ -P-0000 -P-0000 calculation expects a wf_planewave | input file contains a wf_planewave -P-0000 . ABINIT code version 5.4.4 | ABINIT code version 5.4.4 -P-0000 . date 20081122 bantot 4096 natom 4 | date 20081122 bantot 4096 natom 4 -P-0000 nkpt 512 nsym 24 ngfft 32, 32, 90 | nkpt 512 nsym 24 ngfft 32, 32, 90 -P-0000 ntypat 1 ecut_eff 55.1250000 | ntypat 1 ecut_eff 55.1250000 -P-0000 usepaw 0 | usepaw 0 -P-0000 usewvl 0 | usewvl 0 -P-0000 rprimd: | rprimd: -P-0000 4.6306156 0.0000000 0.0000000 | 4.6306156 0.0000000 0.0000000 -P-0000 -2.3153078 4.0102307 0.0000000 | -2.3153078 4.0102307 0.0000000 -P-0000 0.0000000 0.0000000 12.8501377 | 0.0000000 0.0000000 12.8501377 -P-0000 nband: | nband: -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 -P-0000 symafm: | symafm: -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 symrel: | symrel: -P-0000 1 0 0 0 1 0 0 0 1 | 1 0 0 0 1 0 0 0 1 -P-0000 -1 0 0 0 -1 0 0 0 -1 | -1 0 0 0 -1 0 0 0 -1 -P-0000 0 1 0 1 0 0 0 0 1 | 0 1 0 1 0 0 0 0 1 -P-0000 0 -1 0 -1 0 0 0 0 -1 | 0 -1 0 -1 0 0 0 0 -1 -P-0000 1 1 0 -1 0 0 0 0 1 | 1 1 0 -1 0 0 0 0 1 -P-0000 -1 -1 0 1 0 0 0 0 -1 | -1 -1 0 1 0 0 0 0 -1 -P-0000 -1 0 0 1 1 0 0 0 1 | -1 0 0 1 1 0 0 0 1 -P-0000 1 0 0 -1 -1 0 0 0 -1 | 1 0 0 -1 -1 0 0 0 -1 -P-0000 0 1 0 -1 -1 0 0 0 1 | 0 1 0 -1 -1 0 0 0 1 -P-0000 0 -1 0 1 1 0 0 0 -1 | 0 -1 0 1 1 0 0 0 -1 -P-0000 -1 -1 0 0 1 0 0 0 1 | -1 -1 0 0 1 0 0 0 1 -P-0000 1 1 0 0 -1 0 0 0 -1 | 1 1 0 0 -1 0 0 0 -1 -P-0000 -1 0 0 0 -1 0 0 0 1 | -1 0 0 0 -1 0 0 0 1 -P-0000 1 0 0 0 1 0 0 0 -1 | 1 0 0 0 1 0 0 0 -1 -P-0000 0 -1 0 -1 0 0 0 0 1 | 0 -1 0 -1 0 0 0 0 1 -P-0000 0 1 0 1 0 0 0 0 -1 | 0 1 0 1 0 0 0 0 -1 -P-0000 -1 -1 0 1 0 0 0 0 1 | -1 -1 0 1 0 0 0 0 1 -P-0000 1 1 0 -1 0 0 0 0 -1 | 1 1 0 -1 0 0 0 0 -1 -P-0000 1 0 0 -1 -1 0 0 0 1 | 1 0 0 -1 -1 0 0 0 1 -P-0000 -1 0 0 1 1 0 0 0 -1 | -1 0 0 1 1 0 0 0 -1 -P-0000 0 -1 0 1 1 0 0 0 1 | 0 -1 0 1 1 0 0 0 1 -P-0000 0 1 0 -1 -1 0 0 0 -1 | 0 1 0 -1 -1 0 0 0 -1 -P-0000 1 1 0 0 -1 0 0 0 1 | 1 1 0 0 -1 0 0 0 1 -P-0000 -1 -1 0 0 1 0 0 0 -1 | -1 -1 0 0 1 0 0 0 -1 -P-0000 typat: | typat: -P-0000 1 1 1 1 | 1 1 1 1 -P-0000 so_psp : | so_psp : -P-0000 1 | 1 -P-0000 istwfk: | istwfk: -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 -P-0000 kpt: | kpt: -P-0000 0.0000000 0.0000000 0.1250000 | 0.0000000 0.0000000 0.1250000 -P-0000 0.0625000 0.0000000 0.1250000 | 0.0625000 0.0000000 0.1250000 -P-0000 0.1250000 0.0000000 0.1250000 | 0.1250000 0.0000000 0.1250000 -P-0000 0.1875000 0.0000000 0.1250000 | 0.1875000 0.0000000 0.1250000 -P-0000 0.2500000 0.0000000 0.1250000 | 0.2500000 0.0000000 0.1250000 -P-0000 wtk: | wtk: -P-0000 0.002 0.002 0.002 0.002 0.002 | 0.002 0.002 0.002 0.002 0.002 -P-0000 occ: | occ: -P-0000 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 | 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 -P-0000 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 | 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 -P-0000 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 | 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 -P-0000 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 | 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 -P-0000 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 | 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 -P-0000 tnons: | tnons: -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 znucl: | znucl: -P-0000 6.00 | 6.00 -P-0000 pseudopotential atom type 1: | pseudopotential atom type 1: -P-0000 pspso 0 pspxc 1 | pspso 0 pspxc 1 -P-0000 pspdat 940714 pspcod 1 zion 4.0 | pspdat 940714 pspcod 1 zion 4.0 -P-0000 xred: | xred: -P-0000 0.0000000 0.0000000 0.2500000 | 0.0000000 0.0000000 0.2500000 -P-0000 0.3333333 0.6666667 0.2500000 | 0.3333333 0.6666667 0.2500000 -P-0000 0.0000000 0.0000000 0.7500000 | 0.0000000 0.0000000 0.7500000 -P-0000 0.6666667 0.3333333 0.7500000 | 0.6666667 0.3333333 0.7500000 -P-0000 hdr_check: Wavefunction file is OK for direct restart of calculation -P-0000 ================================================================================ wfsinp : enter -P-0000 initwf : disk file gives npw= 4693 nband= 8 for k pt number= 1 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4697 nband= 8 for k pt number= 2 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4675 nband= 8 for k pt number= 3 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4665 nband= 8 for k pt number= 4 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4661 nband= 8 for k pt number= 5 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4655 nband= 8 for k pt number= 6 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4663 nband= 8 for k pt number= 7 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4674 nband= 8 for k pt number= 8 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4676 nband= 8 for k pt number= 9 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4674 nband= 8 for k pt number= 10 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4663 nband= 8 for k pt number= 11 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4655 nband= 8 for k pt number= 12 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4661 nband= 8 for k pt number= 13 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4665 nband= 8 for k pt number= 14 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4675 nband= 8 for k pt number= 15 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4697 nband= 8 for k pt number= 16 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4697 nband= 8 for k pt number= 17 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4685 nband= 8 for k pt number= 18 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4665 nband= 8 for k pt number= 19 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4651 nband= 8 for k pt number= 20 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4657 nband= 8 for k pt number= 21 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4659 nband= 8 for k pt number= 22 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4666 nband= 8 for k pt number= 23 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4673 nband= 8 for k pt number= 24 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4673 nband= 8 for k pt number= 25 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4666 nband= 8 for k pt number= 26 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4659 nband= 8 for k pt number= 27 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4657 nband= 8 for k pt number= 28 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4651 nband= 8 for k pt number= 29 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4665 nband= 8 for k pt number= 30 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4685 nband= 8 for k pt number= 31 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4697 nband= 8 for k pt number= 32 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 leave_test : synchronization done... wfsinp: loop on k-points and spins done in parallel pareigocc : MPI_ALLREDUCE -P-0000 leave_test : synchronization done... wfsinp: loop on k-points done in parallel -P-0000 leave_test : synchronization done... newkpt: loop on k-points done in parallel pareigocc : MPI_ALLREDUCE getmpw: optimal value of mpw= 4697 -P-0000 leave_test : synchronization done... kpgio: loop on k-points done in parallel -P-0000 -P-0000 ================================================================================ -P-0000 -P-0000 - hdr_check: checking restart file header for consistency - -P-0000 -P-0000 -P-0000 current calculation restart file -P-0000 ------------------- ------------ -P-0000 -P-0000 calculation expects a wf_planewave | input file contains a wf_planewave -P-0000 . ABINIT code version 5.4.4 | ABINIT code version 5.4.4 -P-0000 . date 20081122 bantot 4096 natom 4 | date 20081122 bantot 4096 natom 4 -P-0000 nkpt 512 nsym 24 ngfft 32, 32, 90 | nkpt 512 nsym 24 ngfft 32, 32, 90 -P-0000 ntypat 1 ecut_eff 55.1250000 | ntypat 1 ecut_eff 55.1250000 -P-0000 usepaw 0 | usepaw 0 -P-0000 usewvl 0 | usewvl 0 -P-0000 rprimd: | rprimd: -P-0000 4.6306156 0.0000000 0.0000000 | 4.6306156 0.0000000 0.0000000 -P-0000 -2.3153078 4.0102307 0.0000000 | -2.3153078 4.0102307 0.0000000 -P-0000 0.0000000 0.0000000 12.8501377 | 0.0000000 0.0000000 12.8501377 -P-0000 nband: | nband: -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 -P-0000 symafm: | symafm: -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 symrel: | symrel: -P-0000 1 0 0 0 1 0 0 0 1 | 1 0 0 0 1 0 0 0 1 -P-0000 -1 0 0 0 -1 0 0 0 -1 | -1 0 0 0 -1 0 0 0 -1 -P-0000 0 1 0 1 0 0 0 0 1 | 0 1 0 1 0 0 0 0 1 -P-0000 0 -1 0 -1 0 0 0 0 -1 | 0 -1 0 -1 0 0 0 0 -1 -P-0000 1 1 0 -1 0 0 0 0 1 | 1 1 0 -1 0 0 0 0 1 -P-0000 -1 -1 0 1 0 0 0 0 -1 | -1 -1 0 1 0 0 0 0 -1 -P-0000 -1 0 0 1 1 0 0 0 1 | -1 0 0 1 1 0 0 0 1 -P-0000 1 0 0 -1 -1 0 0 0 -1 | 1 0 0 -1 -1 0 0 0 -1 -P-0000 0 1 0 -1 -1 0 0 0 1 | 0 1 0 -1 -1 0 0 0 1 -P-0000 0 -1 0 1 1 0 0 0 -1 | 0 -1 0 1 1 0 0 0 -1 -P-0000 -1 -1 0 0 1 0 0 0 1 | -1 -1 0 0 1 0 0 0 1 -P-0000 1 1 0 0 -1 0 0 0 -1 | 1 1 0 0 -1 0 0 0 -1 -P-0000 -1 0 0 0 -1 0 0 0 1 | -1 0 0 0 -1 0 0 0 1 -P-0000 1 0 0 0 1 0 0 0 -1 | 1 0 0 0 1 0 0 0 -1 -P-0000 0 -1 0 -1 0 0 0 0 1 | 0 -1 0 -1 0 0 0 0 1 -P-0000 0 1 0 1 0 0 0 0 -1 | 0 1 0 1 0 0 0 0 -1 -P-0000 -1 -1 0 1 0 0 0 0 1 | -1 -1 0 1 0 0 0 0 1 -P-0000 1 1 0 -1 0 0 0 0 -1 | 1 1 0 -1 0 0 0 0 -1 -P-0000 1 0 0 -1 -1 0 0 0 1 | 1 0 0 -1 -1 0 0 0 1 -P-0000 -1 0 0 1 1 0 0 0 -1 | -1 0 0 1 1 0 0 0 -1 -P-0000 0 -1 0 1 1 0 0 0 1 | 0 -1 0 1 1 0 0 0 1 -P-0000 0 1 0 -1 -1 0 0 0 -1 | 0 1 0 -1 -1 0 0 0 -1 -P-0000 1 1 0 0 -1 0 0 0 1 | 1 1 0 0 -1 0 0 0 1 -P-0000 -1 -1 0 0 1 0 0 0 -1 | -1 -1 0 0 1 0 0 0 -1 -P-0000 typat: | typat: -P-0000 1 1 1 1 | 1 1 1 1 -P-0000 so_psp : | so_psp : -P-0000 1 | 1 -P-0000 istwfk: | istwfk: -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 -P-0000 kpt: | kpt: -P-0000 0.0000000 0.0000000 0.1250000 | 0.0000000 0.0000000 0.1250000 -P-0000 0.0625000 0.0000000 0.1250000 | 0.0625000 0.0000000 0.1250000 -P-0000 0.1250000 0.0000000 0.1250000 | 0.1250000 0.0000000 0.1250000 -P-0000 0.1875000 0.0000000 0.1250000 | 0.1875000 0.0000000 0.1250000 -P-0000 0.2500000 0.0000000 0.1250000 | 0.2500000 0.0000000 0.1250000 -P-0000 wtk: | wtk: -P-0000 0.002 0.002 0.002 0.002 0.002 | 0.002 0.002 0.002 0.002 0.002 -P-0000 occ: | occ: -P-0000 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 | 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 -P-0000 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 | 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 -P-0000 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 | 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 -P-0000 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 | 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 -P-0000 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 | 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 -P-0000 tnons: | tnons: -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 znucl: | znucl: -P-0000 6.00 | 6.00 -P-0000 pseudopotential atom type 1: | pseudopotential atom type 1: -P-0000 pspso 0 pspxc 1 | pspso 0 pspxc 1 -P-0000 pspdat 940714 pspcod 1 zion 4.0 | pspdat 940714 pspcod 1 zion 4.0 -P-0000 xred: | xred: -P-0000 0.0000000 0.0000000 0.2500000 | 0.0000000 0.0000000 0.2500000 -P-0000 0.3333333 0.6666667 0.2500000 | 0.3333333 0.6666667 0.2500000 -P-0000 0.0000000 0.0000000 0.7500000 | 0.0000000 0.0000000 0.7500000 -P-0000 0.6666667 0.3333333 0.7500000 | 0.6666667 0.3333333 0.7500000 -P-0000 hdr_check: Wavefunction file is OK for direct restart of calculation -P-0000 ================================================================================ wfsinp : enter -P-0000 initwf : disk file gives npw= 4693 nband= 8 for k pt number= 1 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4697 nband= 8 for k pt number= 2 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4675 nband= 8 for k pt number= 3 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4665 nband= 8 for k pt number= 4 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4661 nband= 8 for k pt number= 5 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4655 nband= 8 for k pt number= 6 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4663 nband= 8 for k pt number= 7 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4674 nband= 8 for k pt number= 8 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4676 nband= 8 for k pt number= 9 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4674 nband= 8 for k pt number= 10 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4663 nband= 8 for k pt number= 11 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4655 nband= 8 for k pt number= 12 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4661 nband= 8 for k pt number= 13 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4665 nband= 8 for k pt number= 14 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4675 nband= 8 for k pt number= 15 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4697 nband= 8 for k pt number= 16 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4697 nband= 8 for k pt number= 17 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4685 nband= 8 for k pt number= 18 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4665 nband= 8 for k pt number= 19 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4651 nband= 8 for k pt number= 20 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4657 nband= 8 for k pt number= 21 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4659 nband= 8 for k pt number= 22 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4666 nband= 8 for k pt number= 23 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4673 nband= 8 for k pt number= 24 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4673 nband= 8 for k pt number= 25 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4666 nband= 8 for k pt number= 26 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4659 nband= 8 for k pt number= 27 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4657 nband= 8 for k pt number= 28 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4651 nband= 8 for k pt number= 29 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4665 nband= 8 for k pt number= 30 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4685 nband= 8 for k pt number= 31 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4697 nband= 8 for k pt number= 32 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 leave_test : synchronization done... wfsinp: loop on k-points and spins done in parallel pareigocc : MPI_ALLREDUCE -P-0000 leave_test : synchronization done... wfsinp: loop on k-points done in parallel -P-0000 leave_test : synchronization done... newkpt: loop on k-points done in parallel pareigocc : MPI_ALLREDUCE loper3 : eigenq array Initialisation of the first-order wave-functions : ireadwf= 0 -P-0000 wfconv : 8 bands set=0 with npw= 4693, for ikpt= 1 -P-0000 wfconv : 8 bands set=0 with npw= 4697, for ikpt= 2 -P-0000 wfconv : 8 bands set=0 with npw= 4675, for ikpt= 3 -P-0000 wfconv : 8 bands set=0 with npw= 4665, for ikpt= 4 -P-0000 wfconv : 8 bands set=0 with npw= 4661, for ikpt= 5 -P-0000 wfconv : 8 bands set=0 with npw= 4655, for ikpt= 6 -P-0000 wfconv : 8 bands set=0 with npw= 4663, for ikpt= 7 -P-0000 wfconv : 8 bands set=0 with npw= 4674, for ikpt= 8 -P-0000 wfconv : 8 bands set=0 with npw= 4676, for ikpt= 9 -P-0000 wfconv : 8 bands set=0 with npw= 4674, for ikpt= 10 -P-0000 wfconv : 8 bands set=0 with npw= 4663, for ikpt= 11 -P-0000 wfconv : 8 bands set=0 with npw= 4655, for ikpt= 12 -P-0000 wfconv : 8 bands set=0 with npw= 4661, for ikpt= 13 -P-0000 wfconv : 8 bands set=0 with npw= 4665, for ikpt= 14 -P-0000 wfconv : 8 bands set=0 with npw= 4675, for ikpt= 15 -P-0000 wfconv : 8 bands set=0 with npw= 4697, for ikpt= 16 -P-0000 wfconv : 8 bands set=0 with npw= 4697, for ikpt= 17 -P-0000 wfconv : 8 bands set=0 with npw= 4685, for ikpt= 18 -P-0000 wfconv : 8 bands set=0 with npw= 4665, for ikpt= 19 -P-0000 wfconv : 8 bands set=0 with npw= 4651, for ikpt= 20 -P-0000 wfconv : 8 bands set=0 with npw= 4657, for ikpt= 21 -P-0000 wfconv : 8 bands set=0 with npw= 4659, for ikpt= 22 -P-0000 wfconv : 8 bands set=0 with npw= 4666, for ikpt= 23 -P-0000 wfconv : 8 bands set=0 with npw= 4673, for ikpt= 24 -P-0000 wfconv : 8 bands set=0 with npw= 4673, for ikpt= 25 -P-0000 wfconv : 8 bands set=0 with npw= 4666, for ikpt= 26 -P-0000 wfconv : 8 bands set=0 with npw= 4659, for ikpt= 27 -P-0000 wfconv : 8 bands set=0 with npw= 4657, for ikpt= 28 -P-0000 wfconv : 8 bands set=0 with npw= 4651, for ikpt= 29 -P-0000 wfconv : 8 bands set=0 with npw= 4665, for ikpt= 30 -P-0000 wfconv : 8 bands set=0 with npw= 4685, for ikpt= 31 -P-0000 wfconv : 8 bands set=0 with npw= 4697, for ikpt= 32 -P-0000 leave_test : synchronization done... newkpt: loop on k-points done in parallel pareigocc : MPI_ALLREDUCE iter 2DEtotal(Ha) deltaE(Ha) residm vres2 getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 32 32 90 ecut(hartree)= 50.000 => boxcut(ratio)= 2.17101 scfcv3, nstep= 100 ITER STEP NUMBER 1 -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes -ETOT 1 1890.7388693943 -5.890E+01 7.078E+00 4.211E+07 Simple mixing update: residual square of the potential : 1004187.922675573 scfcv3: in loop continue ITER STEP NUMBER 2 -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 2 460.97211521674 -1.430E+03 1.227E+00 1.074E+07 Pulay update with 1 previous iterations: mixing of old trial potential : alpha(m:m-4)= 1.90 -0.895 scfcv3: in loop continue ITER STEP NUMBER 3 -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 3 37.940867656092 -4.230E+02 6.812E-01 1.863E+05 Pulay update with 2 previous iterations: mixing of old trial potential : alpha(m:m-4)= 2.55 -2.84 1.29 scfcv3: in loop continue ITER STEP NUMBER 4 -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 4 30.139000787596 -7.802E+00 5.504E-02 1.339E+04 Pulay update with 3 previous iterations: mixing of old trial potential : alpha(m:m-4)= 2.15 -2.83 3.13 -1.45 scfcv3: in loop continue ITER STEP NUMBER 5 -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 5 30.125956505085 -1.304E-02 6.414E-03 1.257E+04 Pulay update with 4 previous iterations: mixing of old trial potential : alpha(m:m-4)= 0.944 0.231 -0.459 0.494 -0.211 scfcv3: in loop continue ITER STEP NUMBER 6 -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 6 29.551834148644 -5.741E-01 1.343E-03 2.863E+02 Pulay update with 5 previous iterations: mixing of old trial potential : alpha(m:m-4)= 2.24 -1.30 0.152E-01 0.132 -0.133 scfcv3: in loop continue ITER STEP NUMBER 7 -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 7 29.538510994954 -1.332E-02 4.820E-03 1.631E+01 Pulay update with 6 previous iterations: mixing of old trial potential : alpha(m:m-4)= 2.05 -2.40 1.43 -0.792E-01 -0.536E-01 scfcv3: in loop continue ITER STEP NUMBER 8 -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 8 29.537698499545 -8.125E-04 5.344E-05 4.925E-01 Pulay update with 7 previous iterations: mixing of old trial potential : alpha(m:m-4)= 1.09 -0.149 0.180 -0.126 0.224E-02 scfcv3: in loop continue ITER STEP NUMBER 9 -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 9 29.537658586386 -3.991E-05 1.624E-04 5.363E-02 Pulay update with 7 previous iterations: mixing of old trial potential : alpha(m:m-4)= 1.94 -0.923 -0.608E-01 0.608E-01 -0.164E-01 scfcv3: in loop continue ITER STEP NUMBER 10 -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 10 29.537651664975 -6.921E-06 3.580E-06 2.176E-03 Pulay update with 7 previous iterations: mixing of old trial potential : alpha(m:m-4)= 1.35 -0.593 0.240 0.721E-02 -0.652E-02 scfcv3: in loop continue ITER STEP NUMBER 11 -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 11 29.537650422636 -1.242E-06 1.077E-05 1.407E-04 Pulay update with 7 previous iterations: mixing of old trial potential : alpha(m:m-4)= 1.46 -0.561 0.137 -0.318E-01 -0.159E-02 scfcv3: in loop continue ITER STEP NUMBER 12 -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 12 29.537650097356 -3.253E-07 2.993E-07 2.686E-05 Pulay update with 7 previous iterations: mixing of old trial potential : alpha(m:m-4)= 1.05 0.120E-01 -0.593E-01 0.262E-02 -0.371E-02 scfcv3: in loop continue ITER STEP NUMBER 13 -P-0000 cgwf3: WARNING - -P-0000 New trial energy at line 4 = -2.208885E+02 -P-0000 is higher than former: -2.208885E+02 -P-0000 -P-0000 cgwf3: WARNING - -P-0000 New trial energy at line 4 = -2.676303E+02 -P-0000 is higher than former: -2.676303E+02 -P-0000 -P-0000 cgwf3: WARNING - -P-0000 New trial energy at line 4 = -2.208885E+02 -P-0000 is higher than former: -2.208885E+02 -P-0000 -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 13 29.537650006556 -9.080E-08 8.801E-07 1.902E-07 Pulay update with 7 previous iterations: mixing of old trial potential : alpha(m:m-4)= 1.04 0.473E-01 -0.966E-01 0.110E-01 -0.471E-02 scfcv3: in loop continue ITER STEP NUMBER 14 -P-0000 cgwf3: WARNING - -P-0000 New trial energy at line 2 = -2.208885E+02 -P-0000 is higher than former: -2.208885E+02 -P-0000 -P-0000 cgwf3: WARNING - -P-0000 New trial energy at line 4 = -2.291908E+02 -P-0000 is higher than former: -2.291908E+02 -P-0000 -P-0000 cgwf3: WARNING - -P-0000 New trial energy at line 4 = -2.343133E+02 -P-0000 is higher than former: -2.343133E+02 -P-0000 -P-0000 cgwf3: WARNING - -P-0000 New trial energy at line 3 = -2.676303E+02 -P-0000 is higher than former: -2.676303E+02 -P-0000 -P-0000 cgwf3: WARNING - -P-0000 New trial energy at line 2 = -1.942820E+02 -P-0000 is higher than former: -1.942820E+02 -P-0000 -P-0000 cgwf3: WARNING - -P-0000 New trial energy at line 4 = -2.343133E+02 -P-0000 is higher than former: -2.343133E+02 -P-0000 -P-0000 cgwf3: WARNING - -P-0000 New trial energy at line 2 = -2.208885E+02 -P-0000 is higher than former: -2.208885E+02 -P-0000 -P-0000 cgwf3: WARNING - -P-0000 New trial energy at line 3 = -2.099899E+02 -P-0000 is higher than former: -2.099899E+02 -P-0000 -P-0000 cgwf3: WARNING - -P-0000 New trial energy at line 4 = -2.126454E+02 -P-0000 is higher than former: -2.126454E+02 -P-0000 -P-0000 cgwf3: WARNING - -P-0000 New trial energy at line 3 = -1.681277E+02 -P-0000 is higher than former: -1.681277E+02 -P-0000 -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 14 29.537649980559 -2.600E-08 2.601E-08 2.903E-07 Pulay update with 7 previous iterations: mixing of old trial potential : alpha(m:m-4)= 1.84 -0.808 -0.134 0.107 -0.296E-02 scfcv3: in loop continue ITER STEP NUMBER 15 -P-0000 cgwf3: WARNING - -P-0000 New trial energy at line 3 = -2.065383E+02 -P-0000 is higher than former: -2.065383E+02 -P-0000 -P-0000 cgwf3: WARNING - -P-0000 New trial energy at line 3 = -2.141187E+02 -P-0000 is higher than former: -2.141187E+02 -P-0000 -P-0000 cgwf3: WARNING - -P-0000 New trial energy at line 4 = -1.942820E+02 -P-0000 is higher than former: -1.942820E+02 -P-0000 -P-0000 cgwf3: WARNING - -P-0000 New trial energy at line 3 = -2.141187E+02 -P-0000 is higher than former: -2.141187E+02 -P-0000 -P-0000 cgwf3: WARNING - -P-0000 New trial energy at line 4 = -1.883587E+02 -P-0000 is higher than former: -1.883587E+02 -P-0000 -P-0000 cgwf3: WARNING - -P-0000 New trial energy at line 4 = -2.398857E+02 -P-0000 is higher than former: -2.398857E+02 -P-0000 -P-0000 cgwf3: WARNING - -P-0000 New trial energy at line 4 = -1.883587E+02 -P-0000 is higher than former: -1.883587E+02 -P-0000 -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 15 29.537649973145 -7.414E-09 7.567E-08 2.172E-07 Pulay update with 7 previous iterations: mixing of old trial potential : alpha(m:m-4)= 1.35 -0.410 -0.740E-02 0.123 -0.476E-01 scfcv3: in loop continue ITER STEP NUMBER 16 -P-0000 cgwf3: WARNING - -P-0000 New trial energy at line 3 = -1.567776E+02 -P-0000 is higher than former: -1.567776E+02 -P-0000 -P-0000 cgwf3: WARNING - -P-0000 New trial energy at line 3 = -2.141187E+02 -P-0000 is higher than former: -2.141187E+02 -P-0000 -P-0000 cgwf3: WARNING - -P-0000 New trial energy at line 4 = -2.208885E+02 -P-0000 is higher than former: -2.208885E+02 -P-0000 -P-0000 cgwf3: WARNING - -P-0000 New trial energy at line 3 = -2.343133E+02 -P-0000 is higher than former: -2.343133E+02 -P-0000 -P-0000 cgwf3: WARNING - -P-0000 New trial energy at line 4 = -2.208885E+02 -P-0000 is higher than former: -2.208885E+02 -P-0000 -P-0000 cgwf3: WARNING - -P-0000 New trial energy at line 3 = -2.141187E+02 -P-0000 is higher than former: -2.141187E+02 -P-0000 -P-0000 cgwf3: WARNING - -P-0000 New trial energy at line 3 = -2.126454E+02 -P-0000 is higher than former: -2.126454E+02 -P-0000 -P-0000 cgwf3: WARNING - -P-0000 New trial energy at line 2 = -2.255381E+02 -P-0000 is higher than former: -2.255381E+02 -P-0000 -P-0000 cgwf3: WARNING - -P-0000 New trial energy at line 2 = -2.343599E+02 -P-0000 is higher than former: -2.343599E+02 -P-0000 -P-0000 cgwf3: WARNING - -P-0000 New trial energy at line 2 = -2.255381E+02 -P-0000 is higher than former: -2.255381E+02 -P-0000 -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 16 29.537649970916 -2.229E-09 2.275E-09 3.085E-08 Pulay update with 7 previous iterations: mixing of old trial potential : alpha(m:m-4)= 1.99 -0.943 -0.268 0.259 -0.679E-01 scfcv3: in loop continue ITER STEP NUMBER 17 -P-0000 cgwf3: WARNING - -P-0000 New trial energy at line 2 = -1.567776E+02 -P-0000 is higher than former: -1.567776E+02 -P-0000 -P-0000 cgwf3: WARNING - -P-0000 New trial energy at line 2 = -2.065383E+02 -P-0000 is higher than former: -2.065383E+02 -P-0000 -P-0000 cgwf3: WARNING - -P-0000 New trial energy at line 4 = -2.343133E+02 -P-0000 is higher than former: -2.343133E+02 -P-0000 -P-0000 cgwf3: WARNING - -P-0000 New trial energy at line 4 = -2.343133E+02 -P-0000 is higher than former: -2.343133E+02 -P-0000 -P-0000 cgwf3: WARNING - -P-0000 New trial energy at line 3 = -2.091152E+02 -P-0000 is higher than former: -2.091152E+02 -P-0000 -P-0000 cgwf3: WARNING - -P-0000 New trial energy at line 4 = -2.398857E+02 -P-0000 is higher than former: -2.398857E+02 -P-0000 -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 17 29.537649970280 -6.362E-10 6.585E-09 3.442E-10 Pulay update with 7 previous iterations: mixing of old trial potential : alpha(m:m-4)= 0.876 0.330 -0.227 0.824E-03 0.287E-01 scfcv3: in loop continue ITER STEP NUMBER 18 -P-0000 cgwf3: WARNING - -P-0000 New trial energy at line 2 = -2.065383E+02 -P-0000 is higher than former: -2.065383E+02 -P-0000 -P-0000 cgwf3: WARNING - -P-0000 New trial energy at line 2 = -2.376170E+02 -P-0000 is higher than former: -2.376170E+02 -P-0000 -P-0000 cgwf3: WARNING - -P-0000 New trial energy at line 4 = -2.223157E+02 -P-0000 is higher than former: -2.223157E+02 -P-0000 -P-0000 cgwf3: WARNING - -P-0000 New trial energy at line 2 = -1.942820E+02 -P-0000 is higher than former: -1.942820E+02 -P-0000 -P-0000 cgwf3: WARNING - -P-0000 New trial energy at line 4 = -2.223157E+02 -P-0000 is higher than former: -2.223157E+02 -P-0000 -P-0000 cgwf3: WARNING - -P-0000 New trial energy at line 2 = -2.376170E+02 -P-0000 is higher than former: -2.376170E+02 -P-0000 -P-0000 cgwf3: WARNING - -P-0000 New trial energy at line 2 = -1.575798E+02 -P-0000 is higher than former: -1.575798E+02 -P-0000 -P-0000 cgwf3: WARNING - -P-0000 New trial energy at line 2 = -2.398857E+02 -P-0000 is higher than former: -2.398857E+02 -P-0000 -P-0000 cgwf3: WARNING - -P-0000 New trial energy at line 2 = -1.592179E+02 -P-0000 is higher than former: -1.592179E+02 -P-0000 -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 18 29.537649970238 -4.138E-11 2.009E-10 2.017E-09 Pulay update with 7 previous iterations: mixing of old trial potential : alpha(m:m-4)= 0.939 0.646E-02 0.146 -0.651E-01 -0.521E-01 scfcv3: in loop continue ITER STEP NUMBER 19 -P-0000 cgwf3: WARNING - -P-0000 New trial energy at line 3 = -2.208885E+02 -P-0000 is higher than former: -2.208885E+02 -P-0000 -P-0000 cgwf3: WARNING - -P-0000 New trial energy at line 3 = -1.942820E+02 -P-0000 is higher than former: -1.942820E+02 -P-0000 -P-0000 cgwf3: WARNING - -P-0000 New trial energy at line 2 = -2.291908E+02 -P-0000 is higher than former: -2.291908E+02 -P-0000 -P-0000 cgwf3: WARNING - -P-0000 New trial energy at line 2 = -2.091152E+02 -P-0000 is higher than former: -2.091152E+02 -P-0000 -P-0000 cgwf3: WARNING - -P-0000 New trial energy at line 4 = -2.156441E+02 -P-0000 is higher than former: -2.156441E+02 -P-0000 -P-0000 cgwf3: WARNING - -P-0000 New trial energy at line 2 = -2.077104E+02 -P-0000 is higher than former: -2.077104E+02 -P-0000 -P-0000 cgwf3: WARNING - -P-0000 New trial energy at line 4 = -2.398857E+02 -P-0000 is higher than former: -2.398857E+02 -P-0000 -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 19 29.537649970052 -1.860E-10 5.781E-10 7.047E-12 Pulay update with 7 previous iterations: mixing of old trial potential : alpha(m:m-4)= 2.44 -1.22 -0.140 -0.118 -0.722E-02 scfcv3: in loop continue ITER STEP NUMBER 20 -P-0000 cgwf3: WARNING - -P-0000 New trial energy at line 3 = -1.567776E+02 -P-0000 is higher than former: -1.567776E+02 -P-0000 -P-0000 cgwf3: WARNING - -P-0000 New trial energy at line 2 = -2.676303E+02 -P-0000 is higher than former: -2.676303E+02 -P-0000 -P-0000 cgwf3: WARNING - -P-0000 New trial energy at line 4 = -2.180922E+02 -P-0000 is higher than former: -2.180922E+02 -P-0000 -P-0000 cgwf3: WARNING - -P-0000 New trial energy at line 3 = -2.255381E+02 -P-0000 is higher than former: -2.255381E+02 -P-0000 -P-0000 cgwf3: WARNING - -P-0000 New trial energy at line 4 = -2.180922E+02 -P-0000 is higher than former: -2.180922E+02 -P-0000 -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 20 29.537649970027 -2.547E-11 1.784E-11 1.970E-11 Pulay update with 7 previous iterations: mixing of old trial potential : alpha(m:m-4)= 0.626 0.753 -0.502 0.990E-01 0.275E-01 scfcv3: in loop continue ITER STEP NUMBER 21 -P-0000 cgwf3: WARNING - -P-0000 New trial energy at line 4 = -2.208885E+02 -P-0000 is higher than former: -2.208885E+02 -P-0000 -P-0000 cgwf3: WARNING - -P-0000 New trial energy at line 2 = -2.676303E+02 -P-0000 is higher than former: -2.676303E+02 -P-0000 -P-0000 cgwf3: WARNING - -P-0000 New trial energy at line 2 = -1.883587E+02 -P-0000 is higher than former: -1.883587E+02 -P-0000 -P-0000 cgwf3: WARNING - -P-0000 New trial energy at line 3 = -2.077104E+02 -P-0000 is higher than former: -2.077104E+02 -P-0000 -P-0000 cgwf3: WARNING - -P-0000 New trial energy at line 2 = -2.091152E+02 -P-0000 is higher than former: -2.091152E+02 -P-0000 -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 21 29.537649970026 -1.364E-12 5.130E-11 7.891E-11 Pulay update with 7 previous iterations: mixing of old trial potential : alpha(m:m-4)= 1.45 -0.354E-01 -0.464 -0.510E-01 0.111 scfcv3: in loop continue ITER STEP NUMBER 22 -P-0000 cgwf3: WARNING - -P-0000 New trial energy at line 4 = -2.376170E+02 -P-0000 is higher than former: -2.376170E+02 -P-0000 -P-0000 cgwf3: WARNING - -P-0000 New trial energy at line 3 = -2.223157E+02 -P-0000 is higher than former: -2.223157E+02 -P-0000 -P-0000 cgwf3: WARNING - -P-0000 New trial energy at line 2 = -2.208885E+02 -P-0000 is higher than former: -2.208885E+02 -P-0000 -P-0000 cgwf3: WARNING - -P-0000 New trial energy at line 3 = -1.600552E+02 -P-0000 is higher than former: -1.600552E+02 -P-0000 -P-0000 cgwf3: WARNING - -P-0000 New trial energy at line 2 = -2.077104E+02 -P-0000 is higher than former: -2.077104E+02 -P-0000 -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 22 29.537649970007 -1.864E-11 1.580E-12 4.731E-11 Pulay update with 7 previous iterations: mixing of old trial potential : alpha(m:m-4)= 0.836 0.263 -0.657E-01 0.762E-01 -0.157 scfcv3: in loop continue ITER STEP NUMBER 23 -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 23 29.537649969941 -6.548E-11 4.534E-12 1.715E-11 Pulay update with 7 previous iterations: mixing of old trial potential : alpha(m:m-4)= 1.37 -0.630 0.291 0.673E-01 -0.904E-01 scfcv3: in loop continue ITER STEP NUMBER 24 -P-0000 cgwf3: WARNING - -P-0000 New trial energy at line 3 = -1.567776E+02 -P-0000 is higher than former: -1.567776E+02 -P-0000 -P-0000 cgwf3: WARNING - -P-0000 New trial energy at line 3 = -2.156441E+02 -P-0000 is higher than former: -2.156441E+02 -P-0000 -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 24 29.537649970099 1.573E-10 1.414E-13 2.408E-11 Pulay update with 7 previous iterations: mixing of old trial potential : alpha(m:m-4)= 1.18 0.694 -1.08 0.184 0.108 scfcv3: in loop continue ITER STEP NUMBER 25 -P-0000 cgwf3: WARNING - -P-0000 New trial energy at line 3 = -2.208885E+02 -P-0000 is higher than former: -2.208885E+02 -P-0000 -P-0000 cgwf3: WARNING - -P-0000 New trial energy at line 2 = -2.676303E+02 -P-0000 is higher than former: -2.676303E+02 -P-0000 -P-0000 cgwf3: WARNING - -P-0000 New trial energy at line 2 = -1.942820E+02 -P-0000 is higher than former: -1.942820E+02 -P-0000 -P-0000 cgwf3: WARNING - -P-0000 New trial energy at line 3 = -2.208885E+02 -P-0000 is higher than former: -2.208885E+02 -P-0000 -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 25 29.537649970061 -3.820E-11 4.021E-13 5.555E-12 Pulay update with 7 previous iterations: mixing of old trial potential : alpha(m:m-4)= 2.34 -1.72 -0.763 1.20 0.224E-01 scfcv3: in loop continue ITER STEP NUMBER 26 -P-0000 cgwf3: WARNING - -P-0000 New trial energy at line 3 = -2.065383E+02 -P-0000 is higher than former: -2.065383E+02 -P-0000 -P-0000 cgwf3: WARNING - -P-0000 New trial energy at line 4 = -2.343133E+02 -P-0000 is higher than former: -2.343133E+02 -P-0000 -P-0000 cgwf3: WARNING - -P-0000 New trial energy at line 3 = -2.676303E+02 -P-0000 is higher than former: -2.676303E+02 -P-0000 -P-0000 cgwf3: WARNING - -P-0000 New trial energy at line 3 = -2.091152E+02 -P-0000 is higher than former: -2.091152E+02 -P-0000 -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 26 29.537649970119 5.866E-11 1.286E-14 3.600E-12 Pulay update with 7 previous iterations: mixing of old trial potential : alpha(m:m-4)= 1.98 -0.273 -0.754 -0.746E-01 0.130 scfcv3: in loop continue ITER STEP NUMBER 27 -P-0000 cgwf3: WARNING - -P-0000 New trial energy at line 2 = -2.208885E+02 -P-0000 is higher than former: -2.208885E+02 -P-0000 -P-0000 cgwf3: WARNING - -P-0000 New trial energy at line 4 = -1.644194E+02 -P-0000 is higher than former: -1.644194E+02 -P-0000 -P-0000 cgwf3: WARNING - -P-0000 New trial energy at line 3 = -2.398857E+02 -P-0000 is higher than former: -2.398857E+02 -P-0000 -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 27 29.537649969980 -1.392E-10 3.575E-14 1.347E-13 At SCF step 27 vres2 = 1.35E-13 < tolvrs= 1.00E-12 =>converged. scfcv3: after loop after this 3 -open ddk wf file :graphite_Ramano_DS3_1WF13 -open ddk wf file :graphite_Ramano_DS3_1WF14 -open ddk wf file :graphite_Ramano_DS3_1WF15 -P-0000 leave_test : synchronization done... nstdy3: loop on k-points and spins done in parallel ioarr: writing density data ioarr: file name is graphite_Ramano_DS4_DEN3 ioarr: data written to disk file graphite_Ramano_DS4_DEN3 -P-0000 leave_test : synchronization done... ================================================================================ ----iterations are completed or convergence reached---- outwf : write wavefunction to file graphite_Ramano_DS4_1WF3 -P-0000 leave_test : synchronization done... Thirteen components of 2nd-order total energy (hartree) are 1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions kin0= 2.32151499E+03 eigvalue= -6.54636619E+00 local= -1.29750277E+03 4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs loc psp = -2.00835648E+03 Hartree= 4.64690561E+02 xc= -7.76632785E+01 note that "loc psp" includes a xc core correction that could be resolved 7,8,9: eventually, occupation + non-local contributions edocc= 0.00000000E+00 enl0= 5.15608678E+02 enl1= -1.83184716E+03 1-9 gives the relaxation energy (to be shifted if some occ is /=2.0) erelax= -1.92010182E+03 10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald fr.local= 1.18693270E+03 fr.nonlo= 9.57831756E+02 Ewald= -1.98242831E+02 prtene3 : non-relax= 1.946522E+03 13,14 Frozen wf xc core corrections (1) and (2) frxc 1 = -8.02581216E+01 frxc 2 = 8.33759675E+01 Resulting in : 2DEtotal= 0.2953764997E+02 Ha. Also 2DEtotal= 0.803760350560E+03 eV (2DErelax= -1.9201018190E+03 Ha. 2DEnonrelax= 1.9496394690E+03 Ha) ( non-var. 2DEtotal : 2.9537650029E+01 Ha) -------------------------------------------------------------------------------- Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000 Perturbation : displacement of atom 2 along direction 1 loper3 2 nkpt 512 symatm: atom number 1 is reached starting at atom 1 symatm: atom number 2 is reached starting at atom 2 symatm: atom number 3 is reached starting at atom 3 symatm: atom number 4 is reached starting at atom 4 symkpt : not enough symmetry to change the number of k points. getmpw: optimal value of mpw= 4697 distrb2: enter mpi_enreg%parareel= 0 mpi_enreg%paralbd= 1 mpi_enreg%paral_compil_respfn= 0 distrb2: exit -P-0000 leave_test : synchronization done... kpgio: loop on k-points done in parallel -P-0000 -P-0000 ================================================================================ -P-0000 -P-0000 - hdr_check: checking restart file header for consistency - -P-0000 -P-0000 -P-0000 current calculation restart file -P-0000 ------------------- ------------ -P-0000 -P-0000 calculation expects a wf_planewave | input file contains a wf_planewave -P-0000 . ABINIT code version 5.4.4 | ABINIT code version 5.4.4 -P-0000 . date 20081122 bantot 4096 natom 4 | date 20081122 bantot 4096 natom 4 -P-0000 nkpt 512 nsym 24 ngfft 32, 32, 90 | nkpt 512 nsym 24 ngfft 32, 32, 90 -P-0000 ntypat 1 ecut_eff 55.1250000 | ntypat 1 ecut_eff 55.1250000 -P-0000 usepaw 0 | usepaw 0 -P-0000 usewvl 0 | usewvl 0 -P-0000 rprimd: | rprimd: -P-0000 4.6306156 0.0000000 0.0000000 | 4.6306156 0.0000000 0.0000000 -P-0000 -2.3153078 4.0102307 0.0000000 | -2.3153078 4.0102307 0.0000000 -P-0000 0.0000000 0.0000000 12.8501377 | 0.0000000 0.0000000 12.8501377 -P-0000 nband: | nband: -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 -P-0000 symafm: | symafm: -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 symrel: | symrel: -P-0000 1 0 0 0 1 0 0 0 1 | 1 0 0 0 1 0 0 0 1 -P-0000 -1 0 0 0 -1 0 0 0 -1 | -1 0 0 0 -1 0 0 0 -1 -P-0000 0 1 0 1 0 0 0 0 1 | 0 1 0 1 0 0 0 0 1 -P-0000 0 -1 0 -1 0 0 0 0 -1 | 0 -1 0 -1 0 0 0 0 -1 -P-0000 1 1 0 -1 0 0 0 0 1 | 1 1 0 -1 0 0 0 0 1 -P-0000 -1 -1 0 1 0 0 0 0 -1 | -1 -1 0 1 0 0 0 0 -1 -P-0000 -1 0 0 1 1 0 0 0 1 | -1 0 0 1 1 0 0 0 1 -P-0000 1 0 0 -1 -1 0 0 0 -1 | 1 0 0 -1 -1 0 0 0 -1 -P-0000 0 1 0 -1 -1 0 0 0 1 | 0 1 0 -1 -1 0 0 0 1 -P-0000 0 -1 0 1 1 0 0 0 -1 | 0 -1 0 1 1 0 0 0 -1 -P-0000 -1 -1 0 0 1 0 0 0 1 | -1 -1 0 0 1 0 0 0 1 -P-0000 1 1 0 0 -1 0 0 0 -1 | 1 1 0 0 -1 0 0 0 -1 -P-0000 -1 0 0 0 -1 0 0 0 1 | -1 0 0 0 -1 0 0 0 1 -P-0000 1 0 0 0 1 0 0 0 -1 | 1 0 0 0 1 0 0 0 -1 -P-0000 0 -1 0 -1 0 0 0 0 1 | 0 -1 0 -1 0 0 0 0 1 -P-0000 0 1 0 1 0 0 0 0 -1 | 0 1 0 1 0 0 0 0 -1 -P-0000 -1 -1 0 1 0 0 0 0 1 | -1 -1 0 1 0 0 0 0 1 -P-0000 1 1 0 -1 0 0 0 0 -1 | 1 1 0 -1 0 0 0 0 -1 -P-0000 1 0 0 -1 -1 0 0 0 1 | 1 0 0 -1 -1 0 0 0 1 -P-0000 -1 0 0 1 1 0 0 0 -1 | -1 0 0 1 1 0 0 0 -1 -P-0000 0 -1 0 1 1 0 0 0 1 | 0 -1 0 1 1 0 0 0 1 -P-0000 0 1 0 -1 -1 0 0 0 -1 | 0 1 0 -1 -1 0 0 0 -1 -P-0000 1 1 0 0 -1 0 0 0 1 | 1 1 0 0 -1 0 0 0 1 -P-0000 -1 -1 0 0 1 0 0 0 -1 | -1 -1 0 0 1 0 0 0 -1 -P-0000 typat: | typat: -P-0000 1 1 1 1 | 1 1 1 1 -P-0000 so_psp : | so_psp : -P-0000 1 | 1 -P-0000 istwfk: | istwfk: -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 -P-0000 kpt: | kpt: -P-0000 0.0000000 0.0000000 0.1250000 | 0.0000000 0.0000000 0.1250000 -P-0000 0.0625000 0.0000000 0.1250000 | 0.0625000 0.0000000 0.1250000 -P-0000 0.1250000 0.0000000 0.1250000 | 0.1250000 0.0000000 0.1250000 -P-0000 0.1875000 0.0000000 0.1250000 | 0.1875000 0.0000000 0.1250000 -P-0000 0.2500000 0.0000000 0.1250000 | 0.2500000 0.0000000 0.1250000 -P-0000 wtk: | wtk: -P-0000 0.002 0.002 0.002 0.002 0.002 | 0.002 0.002 0.002 0.002 0.002 -P-0000 occ: | occ: -P-0000 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 | 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 -P-0000 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 | 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 -P-0000 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 | 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 -P-0000 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 | 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 -P-0000 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 | 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 -P-0000 tnons: | tnons: -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 znucl: | znucl: -P-0000 6.00 | 6.00 -P-0000 pseudopotential atom type 1: | pseudopotential atom type 1: -P-0000 pspso 0 pspxc 1 | pspso 0 pspxc 1 -P-0000 pspdat 940714 pspcod 1 zion 4.0 | pspdat 940714 pspcod 1 zion 4.0 -P-0000 xred: | xred: -P-0000 0.0000000 0.0000000 0.2500000 | 0.0000000 0.0000000 0.2500000 -P-0000 0.3333333 0.6666667 0.2500000 | 0.3333333 0.6666667 0.2500000 -P-0000 0.0000000 0.0000000 0.7500000 | 0.0000000 0.0000000 0.7500000 -P-0000 0.6666667 0.3333333 0.7500000 | 0.6666667 0.3333333 0.7500000 -P-0000 hdr_check: Wavefunction file is OK for direct restart of calculation -P-0000 ================================================================================ wfsinp : enter -P-0000 initwf : disk file gives npw= 4693 nband= 8 for k pt number= 1 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4697 nband= 8 for k pt number= 2 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4675 nband= 8 for k pt number= 3 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4665 nband= 8 for k pt number= 4 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4661 nband= 8 for k pt number= 5 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4655 nband= 8 for k pt number= 6 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4663 nband= 8 for k pt number= 7 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4674 nband= 8 for k pt number= 8 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4676 nband= 8 for k pt number= 9 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4674 nband= 8 for k pt number= 10 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4663 nband= 8 for k pt number= 11 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4655 nband= 8 for k pt number= 12 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4661 nband= 8 for k pt number= 13 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4665 nband= 8 for k pt number= 14 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4675 nband= 8 for k pt number= 15 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4697 nband= 8 for k pt number= 16 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4697 nband= 8 for k pt number= 17 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4685 nband= 8 for k pt number= 18 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4665 nband= 8 for k pt number= 19 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4651 nband= 8 for k pt number= 20 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4657 nband= 8 for k pt number= 21 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4659 nband= 8 for k pt number= 22 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4666 nband= 8 for k pt number= 23 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4673 nband= 8 for k pt number= 24 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4673 nband= 8 for k pt number= 25 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4666 nband= 8 for k pt number= 26 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4659 nband= 8 for k pt number= 27 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4657 nband= 8 for k pt number= 28 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4651 nband= 8 for k pt number= 29 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4665 nband= 8 for k pt number= 30 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4685 nband= 8 for k pt number= 31 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4697 nband= 8 for k pt number= 32 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 leave_test : synchronization done... wfsinp: loop on k-points and spins done in parallel pareigocc : MPI_ALLREDUCE -P-0000 leave_test : synchronization done... wfsinp: loop on k-points done in parallel -P-0000 leave_test : synchronization done... newkpt: loop on k-points done in parallel pareigocc : MPI_ALLREDUCE getmpw: optimal value of mpw= 4697 -P-0000 leave_test : synchronization done... kpgio: loop on k-points done in parallel -P-0000 -P-0000 ================================================================================ -P-0000 -P-0000 - hdr_check: checking restart file header for consistency - -P-0000 -P-0000 -P-0000 current calculation restart file -P-0000 ------------------- ------------ -P-0000 -P-0000 calculation expects a wf_planewave | input file contains a wf_planewave -P-0000 . ABINIT code version 5.4.4 | ABINIT code version 5.4.4 -P-0000 . date 20081122 bantot 4096 natom 4 | date 20081122 bantot 4096 natom 4 -P-0000 nkpt 512 nsym 24 ngfft 32, 32, 90 | nkpt 512 nsym 24 ngfft 32, 32, 90 -P-0000 ntypat 1 ecut_eff 55.1250000 | ntypat 1 ecut_eff 55.1250000 -P-0000 usepaw 0 | usepaw 0 -P-0000 usewvl 0 | usewvl 0 -P-0000 rprimd: | rprimd: -P-0000 4.6306156 0.0000000 0.0000000 | 4.6306156 0.0000000 0.0000000 -P-0000 -2.3153078 4.0102307 0.0000000 | -2.3153078 4.0102307 0.0000000 -P-0000 0.0000000 0.0000000 12.8501377 | 0.0000000 0.0000000 12.8501377 -P-0000 nband: | nband: -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 -P-0000 symafm: | symafm: -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 symrel: | symrel: -P-0000 1 0 0 0 1 0 0 0 1 | 1 0 0 0 1 0 0 0 1 -P-0000 -1 0 0 0 -1 0 0 0 -1 | -1 0 0 0 -1 0 0 0 -1 -P-0000 0 1 0 1 0 0 0 0 1 | 0 1 0 1 0 0 0 0 1 -P-0000 0 -1 0 -1 0 0 0 0 -1 | 0 -1 0 -1 0 0 0 0 -1 -P-0000 1 1 0 -1 0 0 0 0 1 | 1 1 0 -1 0 0 0 0 1 -P-0000 -1 -1 0 1 0 0 0 0 -1 | -1 -1 0 1 0 0 0 0 -1 -P-0000 -1 0 0 1 1 0 0 0 1 | -1 0 0 1 1 0 0 0 1 -P-0000 1 0 0 -1 -1 0 0 0 -1 | 1 0 0 -1 -1 0 0 0 -1 -P-0000 0 1 0 -1 -1 0 0 0 1 | 0 1 0 -1 -1 0 0 0 1 -P-0000 0 -1 0 1 1 0 0 0 -1 | 0 -1 0 1 1 0 0 0 -1 -P-0000 -1 -1 0 0 1 0 0 0 1 | -1 -1 0 0 1 0 0 0 1 -P-0000 1 1 0 0 -1 0 0 0 -1 | 1 1 0 0 -1 0 0 0 -1 -P-0000 -1 0 0 0 -1 0 0 0 1 | -1 0 0 0 -1 0 0 0 1 -P-0000 1 0 0 0 1 0 0 0 -1 | 1 0 0 0 1 0 0 0 -1 -P-0000 0 -1 0 -1 0 0 0 0 1 | 0 -1 0 -1 0 0 0 0 1 -P-0000 0 1 0 1 0 0 0 0 -1 | 0 1 0 1 0 0 0 0 -1 -P-0000 -1 -1 0 1 0 0 0 0 1 | -1 -1 0 1 0 0 0 0 1 -P-0000 1 1 0 -1 0 0 0 0 -1 | 1 1 0 -1 0 0 0 0 -1 -P-0000 1 0 0 -1 -1 0 0 0 1 | 1 0 0 -1 -1 0 0 0 1 -P-0000 -1 0 0 1 1 0 0 0 -1 | -1 0 0 1 1 0 0 0 -1 -P-0000 0 -1 0 1 1 0 0 0 1 | 0 -1 0 1 1 0 0 0 1 -P-0000 0 1 0 -1 -1 0 0 0 -1 | 0 1 0 -1 -1 0 0 0 -1 -P-0000 1 1 0 0 -1 0 0 0 1 | 1 1 0 0 -1 0 0 0 1 -P-0000 -1 -1 0 0 1 0 0 0 -1 | -1 -1 0 0 1 0 0 0 -1 -P-0000 typat: | typat: -P-0000 1 1 1 1 | 1 1 1 1 -P-0000 so_psp : | so_psp : -P-0000 1 | 1 -P-0000 istwfk: | istwfk: -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 -P-0000 kpt: | kpt: -P-0000 0.0000000 0.0000000 0.1250000 | 0.0000000 0.0000000 0.1250000 -P-0000 0.0625000 0.0000000 0.1250000 | 0.0625000 0.0000000 0.1250000 -P-0000 0.1250000 0.0000000 0.1250000 | 0.1250000 0.0000000 0.1250000 -P-0000 0.1875000 0.0000000 0.1250000 | 0.1875000 0.0000000 0.1250000 -P-0000 0.2500000 0.0000000 0.1250000 | 0.2500000 0.0000000 0.1250000 -P-0000 wtk: | wtk: -P-0000 0.002 0.002 0.002 0.002 0.002 | 0.002 0.002 0.002 0.002 0.002 -P-0000 occ: | occ: -P-0000 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 | 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 -P-0000 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 | 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 -P-0000 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 | 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 -P-0000 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 | 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 -P-0000 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 | 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 -P-0000 tnons: | tnons: -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 znucl: | znucl: -P-0000 6.00 | 6.00 -P-0000 pseudopotential atom type 1: | pseudopotential atom type 1: -P-0000 pspso 0 pspxc 1 | pspso 0 pspxc 1 -P-0000 pspdat 940714 pspcod 1 zion 4.0 | pspdat 940714 pspcod 1 zion 4.0 -P-0000 xred: | xred: -P-0000 0.0000000 0.0000000 0.2500000 | 0.0000000 0.0000000 0.2500000 -P-0000 0.3333333 0.6666667 0.2500000 | 0.3333333 0.6666667 0.2500000 -P-0000 0.0000000 0.0000000 0.7500000 | 0.0000000 0.0000000 0.7500000 -P-0000 0.6666667 0.3333333 0.7500000 | 0.6666667 0.3333333 0.7500000 -P-0000 hdr_check: Wavefunction file is OK for direct restart of calculation -P-0000 ================================================================================ wfsinp : enter -P-0000 initwf : disk file gives npw= 4693 nband= 8 for k pt number= 1 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4697 nband= 8 for k pt number= 2 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4675 nband= 8 for k pt number= 3 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4665 nband= 8 for k pt number= 4 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4661 nband= 8 for k pt number= 5 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4655 nband= 8 for k pt number= 6 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4663 nband= 8 for k pt number= 7 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4674 nband= 8 for k pt number= 8 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4676 nband= 8 for k pt number= 9 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4674 nband= 8 for k pt number= 10 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4663 nband= 8 for k pt number= 11 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4655 nband= 8 for k pt number= 12 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4661 nband= 8 for k pt number= 13 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4665 nband= 8 for k pt number= 14 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4675 nband= 8 for k pt number= 15 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4697 nband= 8 for k pt number= 16 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4697 nband= 8 for k pt number= 17 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4685 nband= 8 for k pt number= 18 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4665 nband= 8 for k pt number= 19 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4651 nband= 8 for k pt number= 20 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4657 nband= 8 for k pt number= 21 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4659 nband= 8 for k pt number= 22 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4666 nband= 8 for k pt number= 23 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4673 nband= 8 for k pt number= 24 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4673 nband= 8 for k pt number= 25 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4666 nband= 8 for k pt number= 26 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4659 nband= 8 for k pt number= 27 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4657 nband= 8 for k pt number= 28 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4651 nband= 8 for k pt number= 29 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4665 nband= 8 for k pt number= 30 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4685 nband= 8 for k pt number= 31 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4697 nband= 8 for k pt number= 32 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 leave_test : synchronization done... wfsinp: loop on k-points and spins done in parallel pareigocc : MPI_ALLREDUCE -P-0000 leave_test : synchronization done... wfsinp: loop on k-points done in parallel -P-0000 leave_test : synchronization done... newkpt: loop on k-points done in parallel pareigocc : MPI_ALLREDUCE loper3 : eigenq array Initialisation of the first-order wave-functions : ireadwf= 0 -P-0000 wfconv : 8 bands set=0 with npw= 4693, for ikpt= 1 -P-0000 wfconv : 8 bands set=0 with npw= 4697, for ikpt= 2 -P-0000 wfconv : 8 bands set=0 with npw= 4675, for ikpt= 3 -P-0000 wfconv : 8 bands set=0 with npw= 4665, for ikpt= 4 -P-0000 wfconv : 8 bands set=0 with npw= 4661, for ikpt= 5 -P-0000 wfconv : 8 bands set=0 with npw= 4655, for ikpt= 6 -P-0000 wfconv : 8 bands set=0 with npw= 4663, for ikpt= 7 -P-0000 wfconv : 8 bands set=0 with npw= 4674, for ikpt= 8 -P-0000 wfconv : 8 bands set=0 with npw= 4676, for ikpt= 9 -P-0000 wfconv : 8 bands set=0 with npw= 4674, for ikpt= 10 -P-0000 wfconv : 8 bands set=0 with npw= 4663, for ikpt= 11 -P-0000 wfconv : 8 bands set=0 with npw= 4655, for ikpt= 12 -P-0000 wfconv : 8 bands set=0 with npw= 4661, for ikpt= 13 -P-0000 wfconv : 8 bands set=0 with npw= 4665, for ikpt= 14 -P-0000 wfconv : 8 bands set=0 with npw= 4675, for ikpt= 15 -P-0000 wfconv : 8 bands set=0 with npw= 4697, for ikpt= 16 -P-0000 wfconv : 8 bands set=0 with npw= 4697, for ikpt= 17 -P-0000 wfconv : 8 bands set=0 with npw= 4685, for ikpt= 18 -P-0000 wfconv : 8 bands set=0 with npw= 4665, for ikpt= 19 -P-0000 wfconv : 8 bands set=0 with npw= 4651, for ikpt= 20 -P-0000 wfconv : 8 bands set=0 with npw= 4657, for ikpt= 21 -P-0000 wfconv : 8 bands set=0 with npw= 4659, for ikpt= 22 -P-0000 wfconv : 8 bands set=0 with npw= 4666, for ikpt= 23 -P-0000 wfconv : 8 bands set=0 with npw= 4673, for ikpt= 24 -P-0000 wfconv : 8 bands set=0 with npw= 4673, for ikpt= 25 -P-0000 wfconv : 8 bands set=0 with npw= 4666, for ikpt= 26 -P-0000 wfconv : 8 bands set=0 with npw= 4659, for ikpt= 27 -P-0000 wfconv : 8 bands set=0 with npw= 4657, for ikpt= 28 -P-0000 wfconv : 8 bands set=0 with npw= 4651, for ikpt= 29 -P-0000 wfconv : 8 bands set=0 with npw= 4665, for ikpt= 30 -P-0000 wfconv : 8 bands set=0 with npw= 4685, for ikpt= 31 -P-0000 wfconv : 8 bands set=0 with npw= 4697, for ikpt= 32 -P-0000 leave_test : synchronization done... newkpt: loop on k-points done in parallel pareigocc : MPI_ALLREDUCE iter 2DEtotal(Ha) deltaE(Ha) residm vres2 getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 32 32 90 ecut(hartree)= 50.000 => boxcut(ratio)= 2.17101 scfcv3, nstep= 100 ITER STEP NUMBER 1 -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes -ETOT 1 23.496230867052 -2.341E+02 9.833E+00 4.492E+04 Simple mixing update: residual square of the potential : 6969.482040586980 scfcv3: in loop continue ITER STEP NUMBER 2 -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 2 14.579543511340 -8.917E+00 5.324E-02 9.138E+03 Pulay update with 1 previous iterations: mixing of old trial potential : alpha(m:m-4)= 1.81 -0.811 scfcv3: in loop continue ITER STEP NUMBER 3 -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 3 12.454687509300 -2.125E+00 1.756E-01 1.918E+01 Pulay update with 2 previous iterations: mixing of old trial potential : alpha(m:m-4)= 1.89 -1.62 0.730 scfcv3: in loop continue ITER STEP NUMBER 4 -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 4 12.446455534116 -8.232E-03 6.296E-03 1.349E+00 Pulay update with 3 previous iterations: mixing of old trial potential : alpha(m:m-4)= 1.23 -0.270 0.890E-01 -0.446E-01 scfcv3: in loop continue ITER STEP NUMBER 5 -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 5 12.445829139390 -6.264E-04 3.536E-03 6.235E-02 Pulay update with 4 previous iterations: mixing of old trial potential : alpha(m:m-4)= 2.14 -1.32 0.158 0.251E-01 -0.542E-02 scfcv3: in loop continue ITER STEP NUMBER 6 -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 6 12.445685100424 -1.440E-04 9.260E-04 2.053E-03 Pulay update with 5 previous iterations: mixing of old trial potential : alpha(m:m-4)= 1.44 -0.874 0.505 -0.616E-01 -0.759E-02 scfcv3: in loop continue ITER STEP NUMBER 7 -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 7 12.445630785184 -5.432E-05 4.558E-04 3.455E-04 Pulay update with 6 previous iterations: mixing of old trial potential : alpha(m:m-4)= 1.47 -0.417 -0.148 0.110 -0.130E-01 scfcv3: in loop continue ITER STEP NUMBER 8 -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 8 12.445608233516 -2.255E-05 1.714E-04 1.042E-05 Pulay update with 7 previous iterations: mixing of old trial potential : alpha(m:m-4)= 2.03 -1.53 0.485 0.586E-01 -0.574E-01 scfcv3: in loop continue ITER STEP NUMBER 9 -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 9 12.445598673838 -9.560E-06 6.394E-05 4.285E-06 Pulay update with 7 previous iterations: mixing of old trial potential : alpha(m:m-4)= 1.27 -0.788E-01 -0.345 0.175 -0.272E-01 scfcv3: in loop continue ITER STEP NUMBER 10 -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 10 12.445594570646 -4.103E-06 3.281E-05 3.877E-07 Pulay update with 7 previous iterations: mixing of old trial potential : alpha(m:m-4)= 1.58 -0.510 -0.688E-01 0.769E-02 -0.690E-02 scfcv3: in loop continue ITER STEP NUMBER 11 -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 11 12.445592801743 -1.769E-06 9.707E-06 7.039E-08 Pulay update with 7 previous iterations: mixing of old trial potential : alpha(m:m-4)= 1.58 -0.442 -0.368 0.267 -0.455E-01 scfcv3: in loop continue ITER STEP NUMBER 12 -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 12 12.445592035841 -7.659E-07 6.341E-06 4.552E-08 Pulay update with 7 previous iterations: mixing of old trial potential : alpha(m:m-4)= 1.18 0.174 -0.357 0.123E-01 -0.190E-01 scfcv3: in loop continue ITER STEP NUMBER 13 -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 13 12.445591703480 -3.324E-07 1.736E-06 3.055E-09 Pulay update with 7 previous iterations: mixing of old trial potential : alpha(m:m-4)= 1.51 -0.458 -0.353 0.269 0.525E-01 scfcv3: in loop continue ITER STEP NUMBER 14 -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 14 12.445591558862 -1.446E-07 1.229E-06 4.500E-08 Pulay update with 7 previous iterations: mixing of old trial potential : alpha(m:m-4)= 0.788 0.951 -0.769 -0.732E-01 0.103 scfcv3: in loop continue ITER STEP NUMBER 15 -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 15 12.445591495836 -6.303E-08 3.348E-07 6.174E-10 Pulay update with 7 previous iterations: mixing of old trial potential : alpha(m:m-4)= 1.52 -0.571 -0.238 0.258 0.368E-01 scfcv3: in loop continue ITER STEP NUMBER 16 -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 16 12.445591468316 -2.752E-08 2.386E-07 1.910E-08 Pulay update with 7 previous iterations: mixing of old trial potential : alpha(m:m-4)= 0.482 1.07 -0.723 0.201E-01 0.134 scfcv3: in loop continue ITER STEP NUMBER 17 -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 17 12.445591456286 -1.203E-08 6.478E-08 1.871E-08 Pulay update with 7 previous iterations: mixing of old trial potential : alpha(m:m-4)= 1.63 -0.749 1.16 -1.01 -0.322 scfcv3: in loop continue ITER STEP NUMBER 18 -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 18 12.445591451017 -5.269E-09 4.617E-08 4.514E-09 Pulay update with 7 previous iterations: mixing of old trial potential : alpha(m:m-4)= 1.10 2.84 -3.05 -0.427 0.553 scfcv3: in loop continue ITER STEP NUMBER 19 -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 19 12.445591448717 -2.301E-09 1.256E-08 4.785E-09 Pulay update with 7 previous iterations: mixing of old trial potential : alpha(m:m-4)= 1.06 -0.433 1.16 -0.790 0.199E-01 scfcv3: in loop continue ITER STEP NUMBER 20 -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 20 12.445591447698 -1.018E-09 9.010E-09 5.528E-10 Pulay update with 7 previous iterations: mixing of old trial potential : alpha(m:m-4)= 0.204 0.966 -0.579 0.941 -0.533 scfcv3: in loop continue ITER STEP NUMBER 21 -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 21 12.445591447254 -4.442E-10 2.444E-09 2.041E-10 Pulay update with 7 previous iterations: mixing of old trial potential : alpha(m:m-4)= -5.51 4.86 1.12 -0.161 3.09 scfcv3: in loop continue ITER STEP NUMBER 22 -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 22 12.445591447059 -1.949E-10 1.761E-09 6.566E-10 Pulay update with 7 previous iterations: mixing of old trial potential : alpha(m:m-4)= -0.858 0.185 1.35 0.161 -0.183 scfcv3: in loop continue ITER STEP NUMBER 23 -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 23 12.445591446969 -9.015E-11 4.755E-10 3.060E-10 Pulay update with 7 previous iterations: mixing of old trial potential : alpha(m:m-4)= 3.54 0.116 -1.52 -2.30 1.33 scfcv3: in loop continue ITER STEP NUMBER 24 -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 24 12.445591446932 -3.718E-11 3.412E-10 2.098E-10 Pulay update with 7 previous iterations: mixing of old trial potential : alpha(m:m-4)= 0.748 0.993 0.292 0.803E-01 -1.43 scfcv3: in loop continue ITER STEP NUMBER 25 -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 25 12.445591446918 -1.410E-11 9.265E-11 2.551E-10 Pulay update with 7 previous iterations: mixing of old trial potential : alpha(m:m-4)= 3.02 -2.13 1.02 -0.841E-01 -1.41 scfcv3: in loop continue ITER STEP NUMBER 26 -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 26 12.445591446908 -9.777E-12 6.712E-11 3.359E-11 Pulay update with 7 previous iterations: mixing of old trial potential : alpha(m:m-4)= 1.30 -0.491 0.248 -0.163 0.166 scfcv3: in loop continue ITER STEP NUMBER 27 -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 27 12.445591446906 -1.705E-12 1.819E-11 3.910E-13 At SCF step 27 vres2 = 3.91E-13 < tolvrs= 1.00E-12 =>converged. scfcv3: after loop after this 3 -open ddk wf file :graphite_Ramano_DS3_1WF13 -open ddk wf file :graphite_Ramano_DS3_1WF14 -open ddk wf file :graphite_Ramano_DS3_1WF15 -P-0000 leave_test : synchronization done... nstdy3: loop on k-points and spins done in parallel ioarr: writing density data ioarr: file name is graphite_Ramano_DS4_DEN4 ioarr: data written to disk file graphite_Ramano_DS4_DEN4 -P-0000 leave_test : synchronization done... ================================================================================ ----iterations are completed or convergence reached---- outwf : write wavefunction to file graphite_Ramano_DS4_1WF4 -P-0000 leave_test : synchronization done... Thirteen components of 2nd-order total energy (hartree) are 1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions kin0= 3.76751200E+02 eigvalue= -2.04146003E+00 local= -2.53326114E+02 4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs loc psp = -1.66321011E+02 Hartree= 2.80461223E+01 xc= -8.81998642E+00 note that "loc psp" includes a xc core correction that could be resolved 7,8,9: eventually, occupation + non-local contributions edocc= 0.00000000E+00 enl0= 1.04545133E+02 enl1= -3.23988780E+02 1-9 gives the relaxation energy (to be shifted if some occ is /=2.0) erelax= -2.45154896E+02 10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald fr.local= 3.81615349E+01 fr.nonlo= 1.80991144E+02 Ewald= 4.00418674E+01 prtene3 : non-relax= 2.591945E+02 13,14 Frozen wf xc core corrections (1) and (2) frxc 1 = -1.00318494E+01 frxc 2 = 8.43779062E+00 Resulting in : 2DEtotal= 0.1244559145E+02 Ha. Also 2DEtotal= 0.338661774192E+03 eV (2DErelax= -2.4515489625E+02 Ha. 2DEnonrelax= 2.5760048769E+02 Ha) ( non-var. 2DEtotal : 1.2445591802E+01 Ha) -------------------------------------------------------------------------------- Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000 Perturbation : displacement of atom 2 along direction 3 loper3 2 nkpt 512 symatm: atom number 1 is reached starting at atom 1 symatm: atom number 2 is reached starting at atom 2 symatm: atom number 3 is reached starting at atom 3 symatm: atom number 4 is reached starting at atom 4 symkpt : not enough symmetry to change the number of k points. getmpw: optimal value of mpw= 4697 distrb2: enter mpi_enreg%parareel= 0 mpi_enreg%paralbd= 1 mpi_enreg%paral_compil_respfn= 0 distrb2: exit -P-0000 leave_test : synchronization done... kpgio: loop on k-points done in parallel -P-0000 -P-0000 ================================================================================ -P-0000 -P-0000 - hdr_check: checking restart file header for consistency - -P-0000 -P-0000 -P-0000 current calculation restart file -P-0000 ------------------- ------------ -P-0000 -P-0000 calculation expects a wf_planewave | input file contains a wf_planewave -P-0000 . ABINIT code version 5.4.4 | ABINIT code version 5.4.4 -P-0000 . date 20081122 bantot 4096 natom 4 | date 20081122 bantot 4096 natom 4 -P-0000 nkpt 512 nsym 24 ngfft 32, 32, 90 | nkpt 512 nsym 24 ngfft 32, 32, 90 -P-0000 ntypat 1 ecut_eff 55.1250000 | ntypat 1 ecut_eff 55.1250000 -P-0000 usepaw 0 | usepaw 0 -P-0000 usewvl 0 | usewvl 0 -P-0000 rprimd: | rprimd: -P-0000 4.6306156 0.0000000 0.0000000 | 4.6306156 0.0000000 0.0000000 -P-0000 -2.3153078 4.0102307 0.0000000 | -2.3153078 4.0102307 0.0000000 -P-0000 0.0000000 0.0000000 12.8501377 | 0.0000000 0.0000000 12.8501377 -P-0000 nband: | nband: -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 -P-0000 symafm: | symafm: -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 symrel: | symrel: -P-0000 1 0 0 0 1 0 0 0 1 | 1 0 0 0 1 0 0 0 1 -P-0000 -1 0 0 0 -1 0 0 0 -1 | -1 0 0 0 -1 0 0 0 -1 -P-0000 0 1 0 1 0 0 0 0 1 | 0 1 0 1 0 0 0 0 1 -P-0000 0 -1 0 -1 0 0 0 0 -1 | 0 -1 0 -1 0 0 0 0 -1 -P-0000 1 1 0 -1 0 0 0 0 1 | 1 1 0 -1 0 0 0 0 1 -P-0000 -1 -1 0 1 0 0 0 0 -1 | -1 -1 0 1 0 0 0 0 -1 -P-0000 -1 0 0 1 1 0 0 0 1 | -1 0 0 1 1 0 0 0 1 -P-0000 1 0 0 -1 -1 0 0 0 -1 | 1 0 0 -1 -1 0 0 0 -1 -P-0000 0 1 0 -1 -1 0 0 0 1 | 0 1 0 -1 -1 0 0 0 1 -P-0000 0 -1 0 1 1 0 0 0 -1 | 0 -1 0 1 1 0 0 0 -1 -P-0000 -1 -1 0 0 1 0 0 0 1 | -1 -1 0 0 1 0 0 0 1 -P-0000 1 1 0 0 -1 0 0 0 -1 | 1 1 0 0 -1 0 0 0 -1 -P-0000 -1 0 0 0 -1 0 0 0 1 | -1 0 0 0 -1 0 0 0 1 -P-0000 1 0 0 0 1 0 0 0 -1 | 1 0 0 0 1 0 0 0 -1 -P-0000 0 -1 0 -1 0 0 0 0 1 | 0 -1 0 -1 0 0 0 0 1 -P-0000 0 1 0 1 0 0 0 0 -1 | 0 1 0 1 0 0 0 0 -1 -P-0000 -1 -1 0 1 0 0 0 0 1 | -1 -1 0 1 0 0 0 0 1 -P-0000 1 1 0 -1 0 0 0 0 -1 | 1 1 0 -1 0 0 0 0 -1 -P-0000 1 0 0 -1 -1 0 0 0 1 | 1 0 0 -1 -1 0 0 0 1 -P-0000 -1 0 0 1 1 0 0 0 -1 | -1 0 0 1 1 0 0 0 -1 -P-0000 0 -1 0 1 1 0 0 0 1 | 0 -1 0 1 1 0 0 0 1 -P-0000 0 1 0 -1 -1 0 0 0 -1 | 0 1 0 -1 -1 0 0 0 -1 -P-0000 1 1 0 0 -1 0 0 0 1 | 1 1 0 0 -1 0 0 0 1 -P-0000 -1 -1 0 0 1 0 0 0 -1 | -1 -1 0 0 1 0 0 0 -1 -P-0000 typat: | typat: -P-0000 1 1 1 1 | 1 1 1 1 -P-0000 so_psp : | so_psp : -P-0000 1 | 1 -P-0000 istwfk: | istwfk: -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 -P-0000 kpt: | kpt: -P-0000 0.0000000 0.0000000 0.1250000 | 0.0000000 0.0000000 0.1250000 -P-0000 0.0625000 0.0000000 0.1250000 | 0.0625000 0.0000000 0.1250000 -P-0000 0.1250000 0.0000000 0.1250000 | 0.1250000 0.0000000 0.1250000 -P-0000 0.1875000 0.0000000 0.1250000 | 0.1875000 0.0000000 0.1250000 -P-0000 0.2500000 0.0000000 0.1250000 | 0.2500000 0.0000000 0.1250000 -P-0000 wtk: | wtk: -P-0000 0.002 0.002 0.002 0.002 0.002 | 0.002 0.002 0.002 0.002 0.002 -P-0000 occ: | occ: -P-0000 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 | 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 -P-0000 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 | 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 -P-0000 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 | 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 -P-0000 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 | 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 -P-0000 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 | 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 -P-0000 tnons: | tnons: -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 znucl: | znucl: -P-0000 6.00 | 6.00 -P-0000 pseudopotential atom type 1: | pseudopotential atom type 1: -P-0000 pspso 0 pspxc 1 | pspso 0 pspxc 1 -P-0000 pspdat 940714 pspcod 1 zion 4.0 | pspdat 940714 pspcod 1 zion 4.0 -P-0000 xred: | xred: -P-0000 0.0000000 0.0000000 0.2500000 | 0.0000000 0.0000000 0.2500000 -P-0000 0.3333333 0.6666667 0.2500000 | 0.3333333 0.6666667 0.2500000 -P-0000 0.0000000 0.0000000 0.7500000 | 0.0000000 0.0000000 0.7500000 -P-0000 0.6666667 0.3333333 0.7500000 | 0.6666667 0.3333333 0.7500000 -P-0000 hdr_check: Wavefunction file is OK for direct restart of calculation -P-0000 ================================================================================ wfsinp : enter -P-0000 initwf : disk file gives npw= 4693 nband= 8 for k pt number= 1 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4697 nband= 8 for k pt number= 2 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4675 nband= 8 for k pt number= 3 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4665 nband= 8 for k pt number= 4 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4661 nband= 8 for k pt number= 5 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4655 nband= 8 for k pt number= 6 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4663 nband= 8 for k pt number= 7 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4674 nband= 8 for k pt number= 8 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4676 nband= 8 for k pt number= 9 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4674 nband= 8 for k pt number= 10 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4663 nband= 8 for k pt number= 11 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4655 nband= 8 for k pt number= 12 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4661 nband= 8 for k pt number= 13 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4665 nband= 8 for k pt number= 14 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4675 nband= 8 for k pt number= 15 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4697 nband= 8 for k pt number= 16 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4697 nband= 8 for k pt number= 17 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4685 nband= 8 for k pt number= 18 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4665 nband= 8 for k pt number= 19 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4651 nband= 8 for k pt number= 20 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4657 nband= 8 for k pt number= 21 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4659 nband= 8 for k pt number= 22 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4666 nband= 8 for k pt number= 23 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4673 nband= 8 for k pt number= 24 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4673 nband= 8 for k pt number= 25 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4666 nband= 8 for k pt number= 26 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4659 nband= 8 for k pt number= 27 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4657 nband= 8 for k pt number= 28 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4651 nband= 8 for k pt number= 29 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4665 nband= 8 for k pt number= 30 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4685 nband= 8 for k pt number= 31 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4697 nband= 8 for k pt number= 32 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 leave_test : synchronization done... wfsinp: loop on k-points and spins done in parallel pareigocc : MPI_ALLREDUCE -P-0000 leave_test : synchronization done... wfsinp: loop on k-points done in parallel -P-0000 leave_test : synchronization done... newkpt: loop on k-points done in parallel pareigocc : MPI_ALLREDUCE getmpw: optimal value of mpw= 4697 -P-0000 leave_test : synchronization done... kpgio: loop on k-points done in parallel -P-0000 -P-0000 ================================================================================ -P-0000 -P-0000 - hdr_check: checking restart file header for consistency - -P-0000 -P-0000 -P-0000 current calculation restart file -P-0000 ------------------- ------------ -P-0000 -P-0000 calculation expects a wf_planewave | input file contains a wf_planewave -P-0000 . ABINIT code version 5.4.4 | ABINIT code version 5.4.4 -P-0000 . date 20081122 bantot 4096 natom 4 | date 20081122 bantot 4096 natom 4 -P-0000 nkpt 512 nsym 24 ngfft 32, 32, 90 | nkpt 512 nsym 24 ngfft 32, 32, 90 -P-0000 ntypat 1 ecut_eff 55.1250000 | ntypat 1 ecut_eff 55.1250000 -P-0000 usepaw 0 | usepaw 0 -P-0000 usewvl 0 | usewvl 0 -P-0000 rprimd: | rprimd: -P-0000 4.6306156 0.0000000 0.0000000 | 4.6306156 0.0000000 0.0000000 -P-0000 -2.3153078 4.0102307 0.0000000 | -2.3153078 4.0102307 0.0000000 -P-0000 0.0000000 0.0000000 12.8501377 | 0.0000000 0.0000000 12.8501377 -P-0000 nband: | nband: -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 -P-0000 symafm: | symafm: -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 symrel: | symrel: -P-0000 1 0 0 0 1 0 0 0 1 | 1 0 0 0 1 0 0 0 1 -P-0000 -1 0 0 0 -1 0 0 0 -1 | -1 0 0 0 -1 0 0 0 -1 -P-0000 0 1 0 1 0 0 0 0 1 | 0 1 0 1 0 0 0 0 1 -P-0000 0 -1 0 -1 0 0 0 0 -1 | 0 -1 0 -1 0 0 0 0 -1 -P-0000 1 1 0 -1 0 0 0 0 1 | 1 1 0 -1 0 0 0 0 1 -P-0000 -1 -1 0 1 0 0 0 0 -1 | -1 -1 0 1 0 0 0 0 -1 -P-0000 -1 0 0 1 1 0 0 0 1 | -1 0 0 1 1 0 0 0 1 -P-0000 1 0 0 -1 -1 0 0 0 -1 | 1 0 0 -1 -1 0 0 0 -1 -P-0000 0 1 0 -1 -1 0 0 0 1 | 0 1 0 -1 -1 0 0 0 1 -P-0000 0 -1 0 1 1 0 0 0 -1 | 0 -1 0 1 1 0 0 0 -1 -P-0000 -1 -1 0 0 1 0 0 0 1 | -1 -1 0 0 1 0 0 0 1 -P-0000 1 1 0 0 -1 0 0 0 -1 | 1 1 0 0 -1 0 0 0 -1 -P-0000 -1 0 0 0 -1 0 0 0 1 | -1 0 0 0 -1 0 0 0 1 -P-0000 1 0 0 0 1 0 0 0 -1 | 1 0 0 0 1 0 0 0 -1 -P-0000 0 -1 0 -1 0 0 0 0 1 | 0 -1 0 -1 0 0 0 0 1 -P-0000 0 1 0 1 0 0 0 0 -1 | 0 1 0 1 0 0 0 0 -1 -P-0000 -1 -1 0 1 0 0 0 0 1 | -1 -1 0 1 0 0 0 0 1 -P-0000 1 1 0 -1 0 0 0 0 -1 | 1 1 0 -1 0 0 0 0 -1 -P-0000 1 0 0 -1 -1 0 0 0 1 | 1 0 0 -1 -1 0 0 0 1 -P-0000 -1 0 0 1 1 0 0 0 -1 | -1 0 0 1 1 0 0 0 -1 -P-0000 0 -1 0 1 1 0 0 0 1 | 0 -1 0 1 1 0 0 0 1 -P-0000 0 1 0 -1 -1 0 0 0 -1 | 0 1 0 -1 -1 0 0 0 -1 -P-0000 1 1 0 0 -1 0 0 0 1 | 1 1 0 0 -1 0 0 0 1 -P-0000 -1 -1 0 0 1 0 0 0 -1 | -1 -1 0 0 1 0 0 0 -1 -P-0000 typat: | typat: -P-0000 1 1 1 1 | 1 1 1 1 -P-0000 so_psp : | so_psp : -P-0000 1 | 1 -P-0000 istwfk: | istwfk: -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 -P-0000 kpt: | kpt: -P-0000 0.0000000 0.0000000 0.1250000 | 0.0000000 0.0000000 0.1250000 -P-0000 0.0625000 0.0000000 0.1250000 | 0.0625000 0.0000000 0.1250000 -P-0000 0.1250000 0.0000000 0.1250000 | 0.1250000 0.0000000 0.1250000 -P-0000 0.1875000 0.0000000 0.1250000 | 0.1875000 0.0000000 0.1250000 -P-0000 0.2500000 0.0000000 0.1250000 | 0.2500000 0.0000000 0.1250000 -P-0000 wtk: | wtk: -P-0000 0.002 0.002 0.002 0.002 0.002 | 0.002 0.002 0.002 0.002 0.002 -P-0000 occ: | occ: -P-0000 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 | 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 -P-0000 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 | 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 -P-0000 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 | 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 -P-0000 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 | 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 -P-0000 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 | 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 -P-0000 tnons: | tnons: -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 znucl: | znucl: -P-0000 6.00 | 6.00 -P-0000 pseudopotential atom type 1: | pseudopotential atom type 1: -P-0000 pspso 0 pspxc 1 | pspso 0 pspxc 1 -P-0000 pspdat 940714 pspcod 1 zion 4.0 | pspdat 940714 pspcod 1 zion 4.0 -P-0000 xred: | xred: -P-0000 0.0000000 0.0000000 0.2500000 | 0.0000000 0.0000000 0.2500000 -P-0000 0.3333333 0.6666667 0.2500000 | 0.3333333 0.6666667 0.2500000 -P-0000 0.0000000 0.0000000 0.7500000 | 0.0000000 0.0000000 0.7500000 -P-0000 0.6666667 0.3333333 0.7500000 | 0.6666667 0.3333333 0.7500000 -P-0000 hdr_check: Wavefunction file is OK for direct restart of calculation -P-0000 ================================================================================ wfsinp : enter -P-0000 initwf : disk file gives npw= 4693 nband= 8 for k pt number= 1 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4697 nband= 8 for k pt number= 2 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4675 nband= 8 for k pt number= 3 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4665 nband= 8 for k pt number= 4 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4661 nband= 8 for k pt number= 5 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4655 nband= 8 for k pt number= 6 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4663 nband= 8 for k pt number= 7 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4674 nband= 8 for k pt number= 8 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4676 nband= 8 for k pt number= 9 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4674 nband= 8 for k pt number= 10 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4663 nband= 8 for k pt number= 11 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4655 nband= 8 for k pt number= 12 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4661 nband= 8 for k pt number= 13 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4665 nband= 8 for k pt number= 14 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4675 nband= 8 for k pt number= 15 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4697 nband= 8 for k pt number= 16 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4697 nband= 8 for k pt number= 17 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4685 nband= 8 for k pt number= 18 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4665 nband= 8 for k pt number= 19 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4651 nband= 8 for k pt number= 20 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4657 nband= 8 for k pt number= 21 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4659 nband= 8 for k pt number= 22 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4666 nband= 8 for k pt number= 23 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4673 nband= 8 for k pt number= 24 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4673 nband= 8 for k pt number= 25 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4666 nband= 8 for k pt number= 26 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4659 nband= 8 for k pt number= 27 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4657 nband= 8 for k pt number= 28 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4651 nband= 8 for k pt number= 29 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4665 nband= 8 for k pt number= 30 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4685 nband= 8 for k pt number= 31 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4697 nband= 8 for k pt number= 32 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 leave_test : synchronization done... wfsinp: loop on k-points and spins done in parallel pareigocc : MPI_ALLREDUCE -P-0000 leave_test : synchronization done... wfsinp: loop on k-points done in parallel -P-0000 leave_test : synchronization done... newkpt: loop on k-points done in parallel pareigocc : MPI_ALLREDUCE loper3 : eigenq array Initialisation of the first-order wave-functions : ireadwf= 0 -P-0000 wfconv : 8 bands set=0 with npw= 4693, for ikpt= 1 -P-0000 wfconv : 8 bands set=0 with npw= 4697, for ikpt= 2 -P-0000 wfconv : 8 bands set=0 with npw= 4675, for ikpt= 3 -P-0000 wfconv : 8 bands set=0 with npw= 4665, for ikpt= 4 -P-0000 wfconv : 8 bands set=0 with npw= 4661, for ikpt= 5 -P-0000 wfconv : 8 bands set=0 with npw= 4655, for ikpt= 6 -P-0000 wfconv : 8 bands set=0 with npw= 4663, for ikpt= 7 -P-0000 wfconv : 8 bands set=0 with npw= 4674, for ikpt= 8 -P-0000 wfconv : 8 bands set=0 with npw= 4676, for ikpt= 9 -P-0000 wfconv : 8 bands set=0 with npw= 4674, for ikpt= 10 -P-0000 wfconv : 8 bands set=0 with npw= 4663, for ikpt= 11 -P-0000 wfconv : 8 bands set=0 with npw= 4655, for ikpt= 12 -P-0000 wfconv : 8 bands set=0 with npw= 4661, for ikpt= 13 -P-0000 wfconv : 8 bands set=0 with npw= 4665, for ikpt= 14 -P-0000 wfconv : 8 bands set=0 with npw= 4675, for ikpt= 15 -P-0000 wfconv : 8 bands set=0 with npw= 4697, for ikpt= 16 -P-0000 wfconv : 8 bands set=0 with npw= 4697, for ikpt= 17 -P-0000 wfconv : 8 bands set=0 with npw= 4685, for ikpt= 18 -P-0000 wfconv : 8 bands set=0 with npw= 4665, for ikpt= 19 -P-0000 wfconv : 8 bands set=0 with npw= 4651, for ikpt= 20 -P-0000 wfconv : 8 bands set=0 with npw= 4657, for ikpt= 21 -P-0000 wfconv : 8 bands set=0 with npw= 4659, for ikpt= 22 -P-0000 wfconv : 8 bands set=0 with npw= 4666, for ikpt= 23 -P-0000 wfconv : 8 bands set=0 with npw= 4673, for ikpt= 24 -P-0000 wfconv : 8 bands set=0 with npw= 4673, for ikpt= 25 -P-0000 wfconv : 8 bands set=0 with npw= 4666, for ikpt= 26 -P-0000 wfconv : 8 bands set=0 with npw= 4659, for ikpt= 27 -P-0000 wfconv : 8 bands set=0 with npw= 4657, for ikpt= 28 -P-0000 wfconv : 8 bands set=0 with npw= 4651, for ikpt= 29 -P-0000 wfconv : 8 bands set=0 with npw= 4665, for ikpt= 30 -P-0000 wfconv : 8 bands set=0 with npw= 4685, for ikpt= 31 -P-0000 wfconv : 8 bands set=0 with npw= 4697, for ikpt= 32 -P-0000 leave_test : synchronization done... newkpt: loop on k-points done in parallel pareigocc : MPI_ALLREDUCE iter 2DEtotal(Ha) deltaE(Ha) residm vres2 getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 32 32 90 ecut(hartree)= 50.000 => boxcut(ratio)= 2.17101 scfcv3, nstep= 100 ITER STEP NUMBER 1 -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes -ETOT 1 1895.1545680365 -6.299E+01 7.012E+00 4.220E+07 Simple mixing update: residual square of the potential : 1006695.243035088 scfcv3: in loop continue ITER STEP NUMBER 2 -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 2 461.99700206459 -1.433E+03 1.254E+00 1.076E+07 Pulay update with 1 previous iterations: mixing of old trial potential : alpha(m:m-4)= 1.89 -0.895 scfcv3: in loop continue ITER STEP NUMBER 3 -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 3 38.136341451070 -4.239E+02 6.907E-01 1.872E+05 Pulay update with 2 previous iterations: mixing of old trial potential : alpha(m:m-4)= 2.55 -2.84 1.29 scfcv3: in loop continue ITER STEP NUMBER 4 -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 4 30.281252868252 -7.855E+00 8.583E-02 1.316E+04 Pulay update with 3 previous iterations: mixing of old trial potential : alpha(m:m-4)= 2.18 -2.90 3.21 -1.49 scfcv3: in loop continue ITER STEP NUMBER 5 -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 5 30.292273036026 1.102E-02 1.017E-02 1.298E+04 Pulay update with 4 previous iterations: mixing of old trial potential : alpha(m:m-4)= 0.935 0.242 -0.462 0.497 -0.212 scfcv3: in loop continue ITER STEP NUMBER 6 -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 6 29.696411251341 -5.959E-01 2.023E-03 2.866E+02 Pulay update with 5 previous iterations: mixing of old trial potential : alpha(m:m-4)= 2.24 -1.29 0.560E-02 0.129 -0.127 scfcv3: in loop continue ITER STEP NUMBER 7 -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 7 29.682773158231 -1.364E-02 5.418E-03 1.482E+01 Pulay update with 6 previous iterations: mixing of old trial potential : alpha(m:m-4)= 2.12 -2.55 1.52 -0.705E-01 -0.568E-01 scfcv3: in loop continue ITER STEP NUMBER 8 -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 8 29.682021322586 -7.518E-04 1.052E-04 4.828E-01 Pulay update with 7 previous iterations: mixing of old trial potential : alpha(m:m-4)= 1.05 -0.123 0.204 -0.141 0.238E-02 scfcv3: in loop continue ITER STEP NUMBER 9 -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 9 29.681982458892 -3.886E-05 9.517E-05 3.415E-02 Pulay update with 7 previous iterations: mixing of old trial potential : alpha(m:m-4)= 2.03 -0.986 -0.755E-01 0.262E-01 0.790E-02 scfcv3: in loop continue ITER STEP NUMBER 10 -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 10 29.681976418211 -6.041E-06 7.070E-06 1.973E-03 Pulay update with 7 previous iterations: mixing of old trial potential : alpha(m:m-4)= 1.21 -0.365 0.151 0.131E-01 -0.689E-02 scfcv3: in loop continue ITER STEP NUMBER 11 -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 11 29.681975161409 -1.257E-06 6.214E-06 1.344E-04 Pulay update with 7 previous iterations: mixing of old trial potential : alpha(m:m-4)= 1.30 -0.338 0.513E-01 -0.173E-01 -0.178E-02 scfcv3: in loop continue ITER STEP NUMBER 12 -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 12 29.681974838960 -3.224E-07 5.417E-07 2.214E-05 Pulay update with 7 previous iterations: mixing of old trial potential : alpha(m:m-4)= 1.57 -0.395 -0.178 0.766E-02 -0.141E-02 scfcv3: in loop continue ITER STEP NUMBER 13 -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 13 29.681974750856 -8.810E-08 4.743E-07 3.470E-06 Pulay update with 7 previous iterations: mixing of old trial potential : alpha(m:m-4)= 0.947 0.122 -0.945E-01 0.287E-01 -0.373E-02 scfcv3: in loop continue ITER STEP NUMBER 14 -P-0000 cgwf3: WARNING - -P-0000 New trial energy at line 3 = -2.064167E+02 -P-0000 is higher than former: -2.064167E+02 -P-0000 -P-0000 cgwf3: WARNING - -P-0000 New trial energy at line 4 = -2.144318E+02 -P-0000 is higher than former: -2.144318E+02 -P-0000 -P-0000 cgwf3: WARNING - -P-0000 New trial energy at line 4 = -2.721138E+02 -P-0000 is higher than former: -2.721138E+02 -P-0000 -P-0000 cgwf3: WARNING - -P-0000 New trial energy at line 4 = -2.721138E+02 -P-0000 is higher than former: -2.721138E+02 -P-0000 -P-0000 cgwf3: WARNING - -P-0000 New trial energy at line 3 = -2.479267E+02 -P-0000 is higher than former: -2.479267E+02 -P-0000 -P-0000 cgwf3: WARNING - -P-0000 New trial energy at line 4 = -2.144318E+02 -P-0000 is higher than former: -2.144318E+02 -P-0000 -P-0000 cgwf3: WARNING - -P-0000 New trial energy at line 4 = -1.735418E+02 -P-0000 is higher than former: -1.735418E+02 -P-0000 -P-0000 cgwf3: WARNING - -P-0000 New trial energy at line 4 = -2.594958E+02 -P-0000 is higher than former: -2.594958E+02 -P-0000 -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 14 29.681974726318 -2.454E-08 4.242E-08 1.984E-07 Pulay update with 7 previous iterations: mixing of old trial potential : alpha(m:m-4)= 1.98 -0.773 -0.292 0.974E-01 -0.172E-01 scfcv3: in loop continue ITER STEP NUMBER 15 -P-0000 cgwf3: WARNING - -P-0000 New trial energy at line 3 = -1.557592E+02 -P-0000 is higher than former: -1.557592E+02 -P-0000 -P-0000 cgwf3: WARNING - -P-0000 New trial energy at line 3 = -1.989190E+02 -P-0000 is higher than former: -1.989190E+02 -P-0000 -P-0000 cgwf3: WARNING - -P-0000 New trial energy at line 2 = -3.037168E+02 -P-0000 is higher than former: -3.037168E+02 -P-0000 -P-0000 cgwf3: WARNING - -P-0000 New trial energy at line 3 = -2.091334E+02 -P-0000 is higher than former: -2.091334E+02 -P-0000 -P-0000 cgwf3: WARNING - -P-0000 New trial energy at line 2 = -2.910371E+02 -P-0000 is higher than former: -2.910371E+02 -P-0000 -P-0000 cgwf3: WARNING - -P-0000 New trial energy at line 4 = -1.832324E+02 -P-0000 is higher than former: -1.832324E+02 -P-0000 -P-0000 cgwf3: WARNING - -P-0000 New trial energy at line 4 = -2.277304E+02 -P-0000 is higher than former: -2.277304E+02 -P-0000 -P-0000 cgwf3: WARNING - -P-0000 New trial energy at line 3 = -2.091334E+02 -P-0000 is higher than former: -2.091334E+02 -P-0000 -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 15 29.681974719509 -6.808E-09 3.783E-08 3.320E-07 Pulay update with 7 previous iterations: mixing of old trial potential : alpha(m:m-4)= 1.44 -0.712 0.127 0.187 -0.475E-01 scfcv3: in loop continue ITER STEP NUMBER 16 -P-0000 cgwf3: WARNING - -P-0000 New trial energy at line 3 = -1.557593E+02 -P-0000 is higher than former: -1.557593E+02 -P-0000 -P-0000 cgwf3: WARNING - -P-0000 New trial energy at line 3 = -2.064167E+02 -P-0000 is higher than former: -2.064167E+02 -P-0000 -P-0000 cgwf3: WARNING - -P-0000 New trial energy at line 3 = -8.930724E+01 -P-0000 is higher than former: -8.930724E+01 -P-0000 -P-0000 cgwf3: WARNING - -P-0000 New trial energy at line 2 = -2.479267E+02 -P-0000 is higher than former: -2.479267E+02 -P-0000 -P-0000 cgwf3: WARNING - -P-0000 New trial energy at line 3 = -1.580695E+02 -P-0000 is higher than former: -1.580695E+02 -P-0000 -P-0000 cgwf3: WARNING - -P-0000 New trial energy at line 4 = -2.129060E+02 -P-0000 is higher than former: -2.129060E+02 -P-0000 -P-0000 cgwf3: WARNING - -P-0000 New trial energy at line 3 = -1.735418E+02 -P-0000 is higher than former: -1.735418E+02 -P-0000 -P-0000 cgwf3: WARNING - -P-0000 New trial energy at line 4 = -1.832324E+02 -P-0000 is higher than former: -1.832324E+02 -P-0000 -P-0000 cgwf3: WARNING - -P-0000 New trial energy at line 4 = -1.983229E+02 -P-0000 is higher than former: -1.983229E+02 -P-0000 -P-0000 cgwf3: WARNING - -P-0000 New trial energy at line 2 = -2.910371E+02 -P-0000 is higher than former: -2.910371E+02 -P-0000 -P-0000 cgwf3: WARNING - -P-0000 New trial energy at line 4 = -1.832324E+02 -P-0000 is higher than former: -1.832324E+02 -P-0000 -P-0000 cgwf3: WARNING - -P-0000 New trial energy at line 3 = -1.580695E+02 -P-0000 is higher than former: -1.580695E+02 -P-0000 -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 16 29.681974717583 -1.926E-09 3.343E-09 8.521E-08 Pulay update with 7 previous iterations: mixing of old trial potential : alpha(m:m-4)= 1.40 -0.316 -0.172 0.126 -0.457E-01 scfcv3: in loop continue ITER STEP NUMBER 17 -P-0000 cgwf3: WARNING - -P-0000 New trial energy at line 3 = -1.557592E+02 -P-0000 is higher than former: -1.557592E+02 -P-0000 -P-0000 cgwf3: WARNING - -P-0000 New trial energy at line 3 = -2.073113E+02 -P-0000 is higher than former: -2.073113E+02 -P-0000 -P-0000 cgwf3: WARNING - -P-0000 New trial energy at line 4 = -1.773816E+02 -P-0000 is higher than former: -1.773816E+02 -P-0000 -P-0000 cgwf3: WARNING - -P-0000 New trial energy at line 4 = -1.882716E+02 -P-0000 is higher than former: -1.882716E+02 -P-0000 -P-0000 cgwf3: WARNING - -P-0000 New trial energy at line 4 = -1.989190E+02 -P-0000 is higher than former: -1.989190E+02 -P-0000 -P-0000 cgwf3: WARNING - -P-0000 New trial energy at line 4 = -1.882716E+02 -P-0000 is higher than former: -1.882716E+02 -P-0000 -P-0000 cgwf3: WARNING - -P-0000 New trial energy at line 3 = -2.479267E+02 -P-0000 is higher than former: -2.479267E+02 -P-0000 -P-0000 cgwf3: WARNING - -P-0000 New trial energy at line 4 = -1.773816E+02 -P-0000 is higher than former: -1.773816E+02 -P-0000 -P-0000 cgwf3: WARNING - -P-0000 New trial energy at line 4 = -2.221597E+02 -P-0000 is higher than former: -2.221597E+02 -P-0000 -P-0000 cgwf3: WARNING - -P-0000 New trial energy at line 3 = -9.813553E+01 -P-0000 is higher than former: -9.813553E+01 -P-0000 -P-0000 cgwf3: WARNING - -P-0000 New trial energy at line 3 = -2.129060E+02 -P-0000 is higher than former: -2.129060E+02 -P-0000 -P-0000 cgwf3: WARNING - -P-0000 New trial energy at line 2 = -2.403638E+02 -P-0000 is higher than former: -2.403638E+02 -P-0000 -P-0000 cgwf3: WARNING - -P-0000 New trial energy at line 4 = -1.983229E+02 -P-0000 is higher than former: -1.983229E+02 -P-0000 -P-0000 cgwf3: WARNING - -P-0000 New trial energy at line 2 = -1.948376E+02 -P-0000 is higher than former: -1.948376E+02 -P-0000 -P-0000 cgwf3: WARNING - -P-0000 New trial energy at line 3 = -1.832324E+02 -P-0000 is higher than former: -1.832324E+02 -P-0000 -P-0000 cgwf3: WARNING - -P-0000 New trial energy at line 2 = -2.403638E+02 -P-0000 is higher than former: -2.403638E+02 -P-0000 -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 17 29.681974717064 -5.189E-10 3.032E-09 1.667E-09 Pulay update with 7 previous iterations: mixing of old trial potential : alpha(m:m-4)= 1.17 -0.187 -0.224E-02 0.465E-01 -0.194E-01 scfcv3: in loop continue ITER STEP NUMBER 18 -P-0000 cgwf3: WARNING - -P-0000 New trial energy at line 2 = -2.221597E+02 -P-0000 is higher than former: -2.221597E+02 -P-0000 -P-0000 cgwf3: WARNING - -P-0000 New trial energy at line 2 = -2.721138E+02 -P-0000 is higher than former: -2.721138E+02 -P-0000 -P-0000 cgwf3: WARNING - -P-0000 New trial energy at line 3 = -1.565208E+02 -P-0000 is higher than former: -1.565208E+02 -P-0000 -P-0000 cgwf3: WARNING - -P-0000 New trial energy at line 2 = -1.580695E+02 -P-0000 is higher than former: -1.580695E+02 -P-0000 -P-0000 cgwf3: WARNING - -P-0000 New trial energy at line 2 = -2.189353E+02 -P-0000 is higher than former: -2.189353E+02 -P-0000 -P-0000 cgwf3: WARNING - -P-0000 New trial energy at line 2 = -2.277304E+02 -P-0000 is higher than former: -2.277304E+02 -P-0000 -P-0000 cgwf3: WARNING - -P-0000 New trial energy at line 2 = -2.403638E+02 -P-0000 is higher than former: -2.403638E+02 -P-0000 -P-0000 cgwf3: WARNING - -P-0000 New trial energy at line 2 = -2.910371E+02 -P-0000 is higher than former: -2.910371E+02 -P-0000 -P-0000 cgwf3: WARNING - -P-0000 New trial energy at line 2 = -1.983229E+02 -P-0000 is higher than former: -1.983229E+02 -P-0000 -P-0000 cgwf3: WARNING - -P-0000 New trial energy at line 2 = -2.910371E+02 -P-0000 is higher than former: -2.910371E+02 -P-0000 -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 18 29.681974716941 -1.237E-10 2.667E-10 3.571E-09 Pulay update with 7 previous iterations: mixing of old trial potential : alpha(m:m-4)= 1.30 -0.133 -0.261 0.108 -0.323E-01 scfcv3: in loop continue ITER STEP NUMBER 19 -P-0000 cgwf3: WARNING - -P-0000 New trial energy at line 3 = -2.721138E+02 -P-0000 is higher than former: -2.721138E+02 -P-0000 -P-0000 cgwf3: WARNING - -P-0000 New trial energy at line 3 = -2.721138E+02 -P-0000 is higher than former: -2.721138E+02 -P-0000 -P-0000 cgwf3: WARNING - -P-0000 New trial energy at line 4 = -1.735418E+02 -P-0000 is higher than former: -1.735418E+02 -P-0000 -P-0000 cgwf3: WARNING - -P-0000 New trial energy at line 3 = -1.612684E+02 -P-0000 is higher than former: -1.612684E+02 -P-0000 -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 19 29.681974716924 -1.637E-11 2.419E-10 8.973E-11 Pulay update with 7 previous iterations: mixing of old trial potential : alpha(m:m-4)= 1.72 -0.516 -0.235 0.543E-01 -0.220E-01 scfcv3: in loop continue ITER STEP NUMBER 20 -P-0000 cgwf3: WARNING - -P-0000 New trial energy at line 3 = -2.221597E+02 -P-0000 is higher than former: -2.221597E+02 -P-0000 -P-0000 cgwf3: WARNING - -P-0000 New trial energy at line 2 = -2.721138E+02 -P-0000 is higher than former: -2.721138E+02 -P-0000 -P-0000 cgwf3: WARNING - -P-0000 New trial energy at line 2 = -1.907193E+02 -P-0000 is higher than former: -1.907193E+02 -P-0000 -P-0000 cgwf3: WARNING - -P-0000 New trial energy at line 4 = -1.907193E+02 -P-0000 is higher than former: -1.907193E+02 -P-0000 -P-0000 cgwf3: WARNING - -P-0000 New trial energy at line 2 = -2.721138E+02 -P-0000 is higher than former: -2.721138E+02 -P-0000 -P-0000 cgwf3: WARNING - -P-0000 New trial energy at line 3 = -2.221597E+02 -P-0000 is higher than former: -2.221597E+02 -P-0000 -P-0000 cgwf3: WARNING - -P-0000 New trial energy at line 3 = -2.594958E+02 -P-0000 is higher than former: -2.594958E+02 -P-0000 -P-0000 cgwf3: WARNING - -P-0000 New trial energy at line 3 = -1.983229E+02 -P-0000 is higher than former: -1.983229E+02 -P-0000 -P-0000 cgwf3: WARNING - -P-0000 New trial energy at line 2 = -2.910371E+02 -P-0000 is higher than former: -2.910371E+02 -P-0000 -P-0000 cgwf3: WARNING - -P-0000 New trial energy at line 4 = -2.910371E+02 -P-0000 is higher than former: -2.910371E+02 -P-0000 -P-0000 cgwf3: WARNING - -P-0000 New trial energy at line 3 = -2.594958E+02 -P-0000 is higher than former: -2.594958E+02 -P-0000 -P-0000 cgwf3: WARNING - -P-0000 New trial energy at line 4 = -2.403638E+02 -P-0000 is higher than former: -2.403638E+02 -P-0000 -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 20 29.681974716789 -1.355E-10 2.138E-11 1.119E-10 Pulay update with 7 previous iterations: mixing of old trial potential : alpha(m:m-4)= 0.780 0.337 -0.289 0.153 0.247E-01 scfcv3: in loop continue ITER STEP NUMBER 21 -P-0000 cgwf3: WARNING - -P-0000 New trial energy at line 3 = -1.557592E+02 -P-0000 is higher than former: -1.557592E+02 -P-0000 -P-0000 cgwf3: WARNING - -P-0000 New trial energy at line 3 = -2.144318E+02 -P-0000 is higher than former: -2.144318E+02 -P-0000 -P-0000 cgwf3: WARNING - -P-0000 New trial energy at line 2 = -2.721138E+02 -P-0000 is higher than former: -2.721138E+02 -P-0000 -P-0000 cgwf3: WARNING - -P-0000 New trial energy at line 2 = -2.721138E+02 -P-0000 is higher than former: -2.721138E+02 -P-0000 -P-0000 cgwf3: WARNING - -P-0000 New trial energy at line 2 = -2.479267E+02 -P-0000 is higher than former: -2.479267E+02 -P-0000 -P-0000 cgwf3: WARNING - -P-0000 New trial energy at line 3 = -1.948376E+02 -P-0000 is higher than former: -1.948376E+02 -P-0000 -P-0000 cgwf3: WARNING - -P-0000 New trial energy at line 2 = -2.910371E+02 -P-0000 is higher than former: -2.910371E+02 -P-0000 -P-0000 cgwf3: WARNING - -P-0000 New trial energy at line 2 = -2.277304E+02 -P-0000 is higher than former: -2.277304E+02 -P-0000 -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 21 29.681974716926 1.369E-10 1.930E-11 1.955E-11 Pulay update with 7 previous iterations: mixing of old trial potential : alpha(m:m-4)= 0.884 0.257 -0.106 -0.307E-01 0.791E-02 scfcv3: in loop continue ITER STEP NUMBER 22 -P-0000 cgwf3: WARNING - -P-0000 New trial energy at line 2 = -1.565208E+02 -P-0000 is higher than former: -1.565208E+02 -P-0000 -P-0000 cgwf3: WARNING - -P-0000 New trial energy at line 3 = -2.221597E+02 -P-0000 is higher than former: -2.221597E+02 -P-0000 -P-0000 cgwf3: WARNING - -P-0000 New trial energy at line 2 = -2.721138E+02 -P-0000 is higher than former: -2.721138E+02 -P-0000 -P-0000 cgwf3: WARNING - -P-0000 New trial energy at line 3 = -3.037168E+02 -P-0000 is higher than former: -3.037168E+02 -P-0000 -P-0000 cgwf3: WARNING - -P-0000 New trial energy at line 2 = -2.721138E+02 -P-0000 is higher than former: -2.721138E+02 -P-0000 -P-0000 cgwf3: WARNING - -P-0000 New trial energy at line 2 = -1.773816E+02 -P-0000 is higher than former: -1.773816E+02 -P-0000 -P-0000 cgwf3: WARNING - -P-0000 New trial energy at line 2 = -1.612684E+02 -P-0000 is higher than former: -1.612684E+02 -P-0000 -P-0000 cgwf3: WARNING - -P-0000 New trial energy at line 4 = -2.910371E+02 -P-0000 is higher than former: -2.910371E+02 -P-0000 -P-0000 cgwf3: WARNING - -P-0000 New trial energy at line 2 = -2.910371E+02 -P-0000 is higher than former: -2.910371E+02 -P-0000 -P-0000 cgwf3: WARNING - -P-0000 New trial energy at line 3 = -2.594958E+02 -P-0000 is higher than former: -2.594958E+02 -P-0000 -P-0000 cgwf3: WARNING - -P-0000 New trial energy at line 2 = -1.565208E+02 -P-0000 is higher than former: -1.565208E+02 -P-0000 -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 22 29.681974716916 -9.550E-12 1.715E-12 1.666E-11 Pulay update with 7 previous iterations: mixing of old trial potential : alpha(m:m-4)= 2.70 -1.62 -0.398 0.392 -0.100 scfcv3: in loop continue ITER STEP NUMBER 23 -P-0000 cgwf3: WARNING - -P-0000 New trial energy at line 2 = -2.721138E+02 -P-0000 is higher than former: -2.721138E+02 -P-0000 -P-0000 cgwf3: WARNING - -P-0000 New trial energy at line 2 = -1.907193E+02 -P-0000 is higher than former: -1.907193E+02 -P-0000 -P-0000 cgwf3: WARNING - -P-0000 New trial energy at line 4 = -3.037168E+02 -P-0000 is higher than former: -3.037168E+02 -P-0000 -P-0000 cgwf3: WARNING - -P-0000 New trial energy at line 2 = -2.721138E+02 -P-0000 is higher than former: -2.721138E+02 -P-0000 -P-0000 cgwf3: WARNING - -P-0000 New trial energy at line 3 = -1.773816E+02 -P-0000 is higher than former: -1.773816E+02 -P-0000 -P-0000 cgwf3: WARNING - -P-0000 New trial energy at line 3 = -2.910371E+02 -P-0000 is higher than former: -2.910371E+02 -P-0000 -P-0000 cgwf3: WARNING - -P-0000 New trial energy at line 3 = -1.948376E+02 -P-0000 is higher than former: -1.948376E+02 -P-0000 -P-0000 cgwf3: WARNING - -P-0000 New trial energy at line 4 = -2.189353E+02 -P-0000 is higher than former: -2.189353E+02 -P-0000 -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 23 29.681974716832 -8.458E-11 1.531E-12 1.576E-11 Pulay update with 7 previous iterations: mixing of old trial potential : alpha(m:m-4)= 1.11 -0.300 0.183 0.580E-01 -0.103 scfcv3: in loop continue ITER STEP NUMBER 24 -P-0000 cgwf3: WARNING - -P-0000 New trial energy at line 4 = -1.907193E+02 -P-0000 is higher than former: -1.907193E+02 -P-0000 -P-0000 cgwf3: WARNING - -P-0000 New trial energy at line 4 = -3.037168E+02 -P-0000 is higher than former: -3.037168E+02 -P-0000 -P-0000 cgwf3: WARNING - -P-0000 New trial energy at line 2 = -2.479267E+02 -P-0000 is higher than former: -2.479267E+02 -P-0000 -P-0000 cgwf3: WARNING - -P-0000 New trial energy at line 4 = -1.773816E+02 -P-0000 is higher than former: -1.773816E+02 -P-0000 -P-0000 cgwf3: WARNING - -P-0000 New trial energy at line 2 = -1.580695E+02 -P-0000 is higher than former: -1.580695E+02 -P-0000 -P-0000 cgwf3: WARNING - -P-0000 New trial energy at line 2 = -2.594958E+02 -P-0000 is higher than former: -2.594958E+02 -P-0000 -P-0000 cgwf3: WARNING - -P-0000 New trial energy at line 3 = -2.129060E+02 -P-0000 is higher than former: -2.129060E+02 -P-0000 -P-0000 cgwf3: WARNING - -P-0000 New trial energy at line 2 = -2.091334E+02 -P-0000 is higher than former: -2.091334E+02 -P-0000 -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 24 29.681974716916 8.413E-11 1.390E-13 1.299E-13 At SCF step 24 vres2 = 1.30E-13 < tolvrs= 1.00E-12 =>converged. scfcv3: after loop after this 3 -open ddk wf file :graphite_Ramano_DS3_1WF13 -open ddk wf file :graphite_Ramano_DS3_1WF14 -open ddk wf file :graphite_Ramano_DS3_1WF15 -P-0000 leave_test : synchronization done... nstdy3: loop on k-points and spins done in parallel ioarr: writing density data ioarr: file name is graphite_Ramano_DS4_DEN6 ioarr: data written to disk file graphite_Ramano_DS4_DEN6 -P-0000 leave_test : synchronization done... ================================================================================ ----iterations are completed or convergence reached---- outwf : write wavefunction to file graphite_Ramano_DS4_1WF6 -P-0000 leave_test : synchronization done... Thirteen components of 2nd-order total energy (hartree) are 1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions kin0= 2.32882362E+03 eigvalue= -7.37822824E+00 local= -1.30308973E+03 4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs loc psp = -2.00819842E+03 Hartree= 4.66175650E+02 xc= -7.79154089E+01 note that "loc psp" includes a xc core correction that could be resolved 7,8,9: eventually, occupation + non-local contributions edocc= 0.00000000E+00 enl0= 5.21842904E+02 enl1= -1.84871920E+03 1-9 gives the relaxation energy (to be shifted if some occ is /=2.0) erelax= -1.92845881E+03 10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald fr.local= 1.18594887E+03 fr.nonlo= 9.68626306E+02 Ewald= -1.99313619E+02 prtene3 : non-relax= 1.955262E+03 13,14 Frozen wf xc core corrections (1) and (2) frxc 1 = -8.01707103E+01 frxc 2 = 8.30499375E+01 Resulting in : 2DEtotal= 0.2968197472E+02 Ha. Also 2DEtotal= 0.807687626741E+03 eV (2DErelax= -1.9284588104E+03 Ha. 2DEnonrelax= 1.9581407851E+03 Ha) ( non-var. 2DEtotal : 2.9681974785E+01 Ha) -------------------------------------------------------------------------------- Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000 Perturbation : homogeneous electric field along direction 1 loper3 2 nkpt 512 symatm: atom number 1 is reached starting at atom 1 symatm: atom number 2 is reached starting at atom 2 symatm: atom number 3 is reached starting at atom 3 symatm: atom number 4 is reached starting at atom 4 symkpt : not enough symmetry to change the number of k points. getmpw: optimal value of mpw= 4697 distrb2: enter mpi_enreg%parareel= 0 mpi_enreg%paralbd= 1 mpi_enreg%paral_compil_respfn= 0 distrb2: exit -P-0000 leave_test : synchronization done... kpgio: loop on k-points done in parallel -P-0000 -P-0000 ================================================================================ -P-0000 -P-0000 - hdr_check: checking restart file header for consistency - -P-0000 -P-0000 -P-0000 current calculation restart file -P-0000 ------------------- ------------ -P-0000 -P-0000 calculation expects a wf_planewave | input file contains a wf_planewave -P-0000 . ABINIT code version 5.4.4 | ABINIT code version 5.4.4 -P-0000 . date 20081122 bantot 4096 natom 4 | date 20081122 bantot 4096 natom 4 -P-0000 nkpt 512 nsym 24 ngfft 32, 32, 90 | nkpt 512 nsym 24 ngfft 32, 32, 90 -P-0000 ntypat 1 ecut_eff 55.1250000 | ntypat 1 ecut_eff 55.1250000 -P-0000 usepaw 0 | usepaw 0 -P-0000 usewvl 0 | usewvl 0 -P-0000 rprimd: | rprimd: -P-0000 4.6306156 0.0000000 0.0000000 | 4.6306156 0.0000000 0.0000000 -P-0000 -2.3153078 4.0102307 0.0000000 | -2.3153078 4.0102307 0.0000000 -P-0000 0.0000000 0.0000000 12.8501377 | 0.0000000 0.0000000 12.8501377 -P-0000 nband: | nband: -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 -P-0000 symafm: | symafm: -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 symrel: | symrel: -P-0000 1 0 0 0 1 0 0 0 1 | 1 0 0 0 1 0 0 0 1 -P-0000 -1 0 0 0 -1 0 0 0 -1 | -1 0 0 0 -1 0 0 0 -1 -P-0000 0 1 0 1 0 0 0 0 1 | 0 1 0 1 0 0 0 0 1 -P-0000 0 -1 0 -1 0 0 0 0 -1 | 0 -1 0 -1 0 0 0 0 -1 -P-0000 1 1 0 -1 0 0 0 0 1 | 1 1 0 -1 0 0 0 0 1 -P-0000 -1 -1 0 1 0 0 0 0 -1 | -1 -1 0 1 0 0 0 0 -1 -P-0000 -1 0 0 1 1 0 0 0 1 | -1 0 0 1 1 0 0 0 1 -P-0000 1 0 0 -1 -1 0 0 0 -1 | 1 0 0 -1 -1 0 0 0 -1 -P-0000 0 1 0 -1 -1 0 0 0 1 | 0 1 0 -1 -1 0 0 0 1 -P-0000 0 -1 0 1 1 0 0 0 -1 | 0 -1 0 1 1 0 0 0 -1 -P-0000 -1 -1 0 0 1 0 0 0 1 | -1 -1 0 0 1 0 0 0 1 -P-0000 1 1 0 0 -1 0 0 0 -1 | 1 1 0 0 -1 0 0 0 -1 -P-0000 -1 0 0 0 -1 0 0 0 1 | -1 0 0 0 -1 0 0 0 1 -P-0000 1 0 0 0 1 0 0 0 -1 | 1 0 0 0 1 0 0 0 -1 -P-0000 0 -1 0 -1 0 0 0 0 1 | 0 -1 0 -1 0 0 0 0 1 -P-0000 0 1 0 1 0 0 0 0 -1 | 0 1 0 1 0 0 0 0 -1 -P-0000 -1 -1 0 1 0 0 0 0 1 | -1 -1 0 1 0 0 0 0 1 -P-0000 1 1 0 -1 0 0 0 0 -1 | 1 1 0 -1 0 0 0 0 -1 -P-0000 1 0 0 -1 -1 0 0 0 1 | 1 0 0 -1 -1 0 0 0 1 -P-0000 -1 0 0 1 1 0 0 0 -1 | -1 0 0 1 1 0 0 0 -1 -P-0000 0 -1 0 1 1 0 0 0 1 | 0 -1 0 1 1 0 0 0 1 -P-0000 0 1 0 -1 -1 0 0 0 -1 | 0 1 0 -1 -1 0 0 0 -1 -P-0000 1 1 0 0 -1 0 0 0 1 | 1 1 0 0 -1 0 0 0 1 -P-0000 -1 -1 0 0 1 0 0 0 -1 | -1 -1 0 0 1 0 0 0 -1 -P-0000 typat: | typat: -P-0000 1 1 1 1 | 1 1 1 1 -P-0000 so_psp : | so_psp : -P-0000 1 | 1 -P-0000 istwfk: | istwfk: -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 -P-0000 kpt: | kpt: -P-0000 0.0000000 0.0000000 0.1250000 | 0.0000000 0.0000000 0.1250000 -P-0000 0.0625000 0.0000000 0.1250000 | 0.0625000 0.0000000 0.1250000 -P-0000 0.1250000 0.0000000 0.1250000 | 0.1250000 0.0000000 0.1250000 -P-0000 0.1875000 0.0000000 0.1250000 | 0.1875000 0.0000000 0.1250000 -P-0000 0.2500000 0.0000000 0.1250000 | 0.2500000 0.0000000 0.1250000 -P-0000 wtk: | wtk: -P-0000 0.002 0.002 0.002 0.002 0.002 | 0.002 0.002 0.002 0.002 0.002 -P-0000 occ: | occ: -P-0000 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 | 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 -P-0000 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 | 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 -P-0000 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 | 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 -P-0000 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 | 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 -P-0000 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 | 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 -P-0000 tnons: | tnons: -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 znucl: | znucl: -P-0000 6.00 | 6.00 -P-0000 pseudopotential atom type 1: | pseudopotential atom type 1: -P-0000 pspso 0 pspxc 1 | pspso 0 pspxc 1 -P-0000 pspdat 940714 pspcod 1 zion 4.0 | pspdat 940714 pspcod 1 zion 4.0 -P-0000 xred: | xred: -P-0000 0.0000000 0.0000000 0.2500000 | 0.0000000 0.0000000 0.2500000 -P-0000 0.3333333 0.6666667 0.2500000 | 0.3333333 0.6666667 0.2500000 -P-0000 0.0000000 0.0000000 0.7500000 | 0.0000000 0.0000000 0.7500000 -P-0000 0.6666667 0.3333333 0.7500000 | 0.6666667 0.3333333 0.7500000 -P-0000 hdr_check: Wavefunction file is OK for direct restart of calculation -P-0000 ================================================================================ wfsinp : enter -P-0000 initwf : disk file gives npw= 4693 nband= 8 for k pt number= 1 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4697 nband= 8 for k pt number= 2 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4675 nband= 8 for k pt number= 3 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4665 nband= 8 for k pt number= 4 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4661 nband= 8 for k pt number= 5 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4655 nband= 8 for k pt number= 6 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4663 nband= 8 for k pt number= 7 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4674 nband= 8 for k pt number= 8 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4676 nband= 8 for k pt number= 9 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4674 nband= 8 for k pt number= 10 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4663 nband= 8 for k pt number= 11 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4655 nband= 8 for k pt number= 12 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4661 nband= 8 for k pt number= 13 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4665 nband= 8 for k pt number= 14 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4675 nband= 8 for k pt number= 15 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4697 nband= 8 for k pt number= 16 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4697 nband= 8 for k pt number= 17 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4685 nband= 8 for k pt number= 18 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4665 nband= 8 for k pt number= 19 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4651 nband= 8 for k pt number= 20 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4657 nband= 8 for k pt number= 21 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4659 nband= 8 for k pt number= 22 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4666 nband= 8 for k pt number= 23 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4673 nband= 8 for k pt number= 24 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4673 nband= 8 for k pt number= 25 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4666 nband= 8 for k pt number= 26 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4659 nband= 8 for k pt number= 27 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4657 nband= 8 for k pt number= 28 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4651 nband= 8 for k pt number= 29 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4665 nband= 8 for k pt number= 30 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4685 nband= 8 for k pt number= 31 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4697 nband= 8 for k pt number= 32 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 leave_test : synchronization done... wfsinp: loop on k-points and spins done in parallel pareigocc : MPI_ALLREDUCE -P-0000 leave_test : synchronization done... wfsinp: loop on k-points done in parallel -P-0000 leave_test : synchronization done... newkpt: loop on k-points done in parallel pareigocc : MPI_ALLREDUCE getmpw: optimal value of mpw= 4697 -P-0000 leave_test : synchronization done... kpgio: loop on k-points done in parallel -P-0000 -P-0000 ================================================================================ -P-0000 -P-0000 - hdr_check: checking restart file header for consistency - -P-0000 -P-0000 -P-0000 current calculation restart file -P-0000 ------------------- ------------ -P-0000 -P-0000 calculation expects a wf_planewave | input file contains a wf_planewave -P-0000 . ABINIT code version 5.4.4 | ABINIT code version 5.4.4 -P-0000 . date 20081122 bantot 4096 natom 4 | date 20081122 bantot 4096 natom 4 -P-0000 nkpt 512 nsym 24 ngfft 32, 32, 90 | nkpt 512 nsym 24 ngfft 32, 32, 90 -P-0000 ntypat 1 ecut_eff 55.1250000 | ntypat 1 ecut_eff 55.1250000 -P-0000 usepaw 0 | usepaw 0 -P-0000 usewvl 0 | usewvl 0 -P-0000 rprimd: | rprimd: -P-0000 4.6306156 0.0000000 0.0000000 | 4.6306156 0.0000000 0.0000000 -P-0000 -2.3153078 4.0102307 0.0000000 | -2.3153078 4.0102307 0.0000000 -P-0000 0.0000000 0.0000000 12.8501377 | 0.0000000 0.0000000 12.8501377 -P-0000 nband: | nband: -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 -P-0000 symafm: | symafm: -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 symrel: | symrel: -P-0000 1 0 0 0 1 0 0 0 1 | 1 0 0 0 1 0 0 0 1 -P-0000 -1 0 0 0 -1 0 0 0 -1 | -1 0 0 0 -1 0 0 0 -1 -P-0000 0 1 0 1 0 0 0 0 1 | 0 1 0 1 0 0 0 0 1 -P-0000 0 -1 0 -1 0 0 0 0 -1 | 0 -1 0 -1 0 0 0 0 -1 -P-0000 1 1 0 -1 0 0 0 0 1 | 1 1 0 -1 0 0 0 0 1 -P-0000 -1 -1 0 1 0 0 0 0 -1 | -1 -1 0 1 0 0 0 0 -1 -P-0000 -1 0 0 1 1 0 0 0 1 | -1 0 0 1 1 0 0 0 1 -P-0000 1 0 0 -1 -1 0 0 0 -1 | 1 0 0 -1 -1 0 0 0 -1 -P-0000 0 1 0 -1 -1 0 0 0 1 | 0 1 0 -1 -1 0 0 0 1 -P-0000 0 -1 0 1 1 0 0 0 -1 | 0 -1 0 1 1 0 0 0 -1 -P-0000 -1 -1 0 0 1 0 0 0 1 | -1 -1 0 0 1 0 0 0 1 -P-0000 1 1 0 0 -1 0 0 0 -1 | 1 1 0 0 -1 0 0 0 -1 -P-0000 -1 0 0 0 -1 0 0 0 1 | -1 0 0 0 -1 0 0 0 1 -P-0000 1 0 0 0 1 0 0 0 -1 | 1 0 0 0 1 0 0 0 -1 -P-0000 0 -1 0 -1 0 0 0 0 1 | 0 -1 0 -1 0 0 0 0 1 -P-0000 0 1 0 1 0 0 0 0 -1 | 0 1 0 1 0 0 0 0 -1 -P-0000 -1 -1 0 1 0 0 0 0 1 | -1 -1 0 1 0 0 0 0 1 -P-0000 1 1 0 -1 0 0 0 0 -1 | 1 1 0 -1 0 0 0 0 -1 -P-0000 1 0 0 -1 -1 0 0 0 1 | 1 0 0 -1 -1 0 0 0 1 -P-0000 -1 0 0 1 1 0 0 0 -1 | -1 0 0 1 1 0 0 0 -1 -P-0000 0 -1 0 1 1 0 0 0 1 | 0 -1 0 1 1 0 0 0 1 -P-0000 0 1 0 -1 -1 0 0 0 -1 | 0 1 0 -1 -1 0 0 0 -1 -P-0000 1 1 0 0 -1 0 0 0 1 | 1 1 0 0 -1 0 0 0 1 -P-0000 -1 -1 0 0 1 0 0 0 -1 | -1 -1 0 0 1 0 0 0 -1 -P-0000 typat: | typat: -P-0000 1 1 1 1 | 1 1 1 1 -P-0000 so_psp : | so_psp : -P-0000 1 | 1 -P-0000 istwfk: | istwfk: -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 -P-0000 kpt: | kpt: -P-0000 0.0000000 0.0000000 0.1250000 | 0.0000000 0.0000000 0.1250000 -P-0000 0.0625000 0.0000000 0.1250000 | 0.0625000 0.0000000 0.1250000 -P-0000 0.1250000 0.0000000 0.1250000 | 0.1250000 0.0000000 0.1250000 -P-0000 0.1875000 0.0000000 0.1250000 | 0.1875000 0.0000000 0.1250000 -P-0000 0.2500000 0.0000000 0.1250000 | 0.2500000 0.0000000 0.1250000 -P-0000 wtk: | wtk: -P-0000 0.002 0.002 0.002 0.002 0.002 | 0.002 0.002 0.002 0.002 0.002 -P-0000 occ: | occ: -P-0000 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 | 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 -P-0000 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 | 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 -P-0000 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 | 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 -P-0000 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 | 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 -P-0000 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 | 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 -P-0000 tnons: | tnons: -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 znucl: | znucl: -P-0000 6.00 | 6.00 -P-0000 pseudopotential atom type 1: | pseudopotential atom type 1: -P-0000 pspso 0 pspxc 1 | pspso 0 pspxc 1 -P-0000 pspdat 940714 pspcod 1 zion 4.0 | pspdat 940714 pspcod 1 zion 4.0 -P-0000 xred: | xred: -P-0000 0.0000000 0.0000000 0.2500000 | 0.0000000 0.0000000 0.2500000 -P-0000 0.3333333 0.6666667 0.2500000 | 0.3333333 0.6666667 0.2500000 -P-0000 0.0000000 0.0000000 0.7500000 | 0.0000000 0.0000000 0.7500000 -P-0000 0.6666667 0.3333333 0.7500000 | 0.6666667 0.3333333 0.7500000 -P-0000 hdr_check: Wavefunction file is OK for direct restart of calculation -P-0000 ================================================================================ wfsinp : enter -P-0000 initwf : disk file gives npw= 4693 nband= 8 for k pt number= 1 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4697 nband= 8 for k pt number= 2 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4675 nband= 8 for k pt number= 3 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4665 nband= 8 for k pt number= 4 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4661 nband= 8 for k pt number= 5 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4655 nband= 8 for k pt number= 6 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4663 nband= 8 for k pt number= 7 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4674 nband= 8 for k pt number= 8 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4676 nband= 8 for k pt number= 9 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4674 nband= 8 for k pt number= 10 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4663 nband= 8 for k pt number= 11 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4655 nband= 8 for k pt number= 12 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4661 nband= 8 for k pt number= 13 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4665 nband= 8 for k pt number= 14 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4675 nband= 8 for k pt number= 15 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4697 nband= 8 for k pt number= 16 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4697 nband= 8 for k pt number= 17 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4685 nband= 8 for k pt number= 18 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4665 nband= 8 for k pt number= 19 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4651 nband= 8 for k pt number= 20 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4657 nband= 8 for k pt number= 21 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4659 nband= 8 for k pt number= 22 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4666 nband= 8 for k pt number= 23 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4673 nband= 8 for k pt number= 24 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4673 nband= 8 for k pt number= 25 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4666 nband= 8 for k pt number= 26 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4659 nband= 8 for k pt number= 27 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4657 nband= 8 for k pt number= 28 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4651 nband= 8 for k pt number= 29 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4665 nband= 8 for k pt number= 30 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4685 nband= 8 for k pt number= 31 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4697 nband= 8 for k pt number= 32 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 leave_test : synchronization done... wfsinp: loop on k-points and spins done in parallel pareigocc : MPI_ALLREDUCE -P-0000 leave_test : synchronization done... wfsinp: loop on k-points done in parallel -P-0000 leave_test : synchronization done... newkpt: loop on k-points done in parallel pareigocc : MPI_ALLREDUCE loper3 : eigenq array Initialisation of the first-order wave-functions : ireadwf= 0 -P-0000 wfconv : 8 bands set=0 with npw= 4693, for ikpt= 1 -P-0000 wfconv : 8 bands set=0 with npw= 4697, for ikpt= 2 -P-0000 wfconv : 8 bands set=0 with npw= 4675, for ikpt= 3 -P-0000 wfconv : 8 bands set=0 with npw= 4665, for ikpt= 4 -P-0000 wfconv : 8 bands set=0 with npw= 4661, for ikpt= 5 -P-0000 wfconv : 8 bands set=0 with npw= 4655, for ikpt= 6 -P-0000 wfconv : 8 bands set=0 with npw= 4663, for ikpt= 7 -P-0000 wfconv : 8 bands set=0 with npw= 4674, for ikpt= 8 -P-0000 wfconv : 8 bands set=0 with npw= 4676, for ikpt= 9 -P-0000 wfconv : 8 bands set=0 with npw= 4674, for ikpt= 10 -P-0000 wfconv : 8 bands set=0 with npw= 4663, for ikpt= 11 -P-0000 wfconv : 8 bands set=0 with npw= 4655, for ikpt= 12 -P-0000 wfconv : 8 bands set=0 with npw= 4661, for ikpt= 13 -P-0000 wfconv : 8 bands set=0 with npw= 4665, for ikpt= 14 -P-0000 wfconv : 8 bands set=0 with npw= 4675, for ikpt= 15 -P-0000 wfconv : 8 bands set=0 with npw= 4697, for ikpt= 16 -P-0000 wfconv : 8 bands set=0 with npw= 4697, for ikpt= 17 -P-0000 wfconv : 8 bands set=0 with npw= 4685, for ikpt= 18 -P-0000 wfconv : 8 bands set=0 with npw= 4665, for ikpt= 19 -P-0000 wfconv : 8 bands set=0 with npw= 4651, for ikpt= 20 -P-0000 wfconv : 8 bands set=0 with npw= 4657, for ikpt= 21 -P-0000 wfconv : 8 bands set=0 with npw= 4659, for ikpt= 22 -P-0000 wfconv : 8 bands set=0 with npw= 4666, for ikpt= 23 -P-0000 wfconv : 8 bands set=0 with npw= 4673, for ikpt= 24 -P-0000 wfconv : 8 bands set=0 with npw= 4673, for ikpt= 25 -P-0000 wfconv : 8 bands set=0 with npw= 4666, for ikpt= 26 -P-0000 wfconv : 8 bands set=0 with npw= 4659, for ikpt= 27 -P-0000 wfconv : 8 bands set=0 with npw= 4657, for ikpt= 28 -P-0000 wfconv : 8 bands set=0 with npw= 4651, for ikpt= 29 -P-0000 wfconv : 8 bands set=0 with npw= 4665, for ikpt= 30 -P-0000 wfconv : 8 bands set=0 with npw= 4685, for ikpt= 31 -P-0000 wfconv : 8 bands set=0 with npw= 4697, for ikpt= 32 -P-0000 leave_test : synchronization done... newkpt: loop on k-points done in parallel pareigocc : MPI_ALLREDUCE -loper3 : read the ddk wavefunctions from file: graphite_Ramano_DS3_1WF13 iter 2DEtotal(Ha) deltaE(Ha) residm vres2 getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 32 32 90 ecut(hartree)= 50.000 => boxcut(ratio)= 2.17101 scfcv3, nstep= 100 ITER STEP NUMBER 1 -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes -ETOT 1 -1198.4888709955 -1.198E+03 5.557E+03 7.868E+03 Simple mixing update: residual square of the potential : 885.5027110455793 scfcv3: in loop continue ITER STEP NUMBER 2 -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 2 -1213.1886237470 -1.470E+01 1.329E+02 1.097E+03 Pulay update with 1 previous iterations: mixing of old trial potential : alpha(m:m-4)= 1.60 -0.595 scfcv3: in loop continue ITER STEP NUMBER 3 -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 3 -1214.3560443337 -1.167E+00 3.227E+00 4.854E+01 Pulay update with 2 previous iterations: mixing of old trial potential : alpha(m:m-4)= 1.09 -0.415E-02 -0.899E-01 scfcv3: in loop continue ITER STEP NUMBER 4 -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 4 -1214.6054363564 -2.494E-01 3.399E+00 7.003E+01 Pulay update with 3 previous iterations: mixing of old trial potential : alpha(m:m-4)= 1.22 -0.847E-01 -0.272 0.132 scfcv3: in loop continue ITER STEP NUMBER 5 -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 5 -1214.6929490838 -8.751E-02 3.861E-01 5.081E+01 Pulay update with 4 previous iterations: mixing of old trial potential : alpha(m:m-4)= 1.18 -0.199 0.752E-01 -0.104 0.478E-01 scfcv3: in loop continue ITER STEP NUMBER 6 -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 6 -1214.7220485062 -2.910E-02 4.341E-01 6.662E+01 Pulay update with 5 previous iterations: mixing of old trial potential : alpha(m:m-4)= -11.6 15.5 -1.55 -1.77 0.303 scfcv3: in loop continue ITER STEP NUMBER 7 -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 7 -1214.7007651717 2.128E-02 9.368E-02 7.988E+02 Pulay update with 6 previous iterations: mixing of old trial potential : alpha(m:m-4)= -0.561 -0.627 2.35 0.484 -0.783 scfcv3: in loop continue ITER STEP NUMBER 8 -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 8 -1214.7380309397 -3.727E-02 2.089E-02 1.799E+01 Pulay update with 7 previous iterations: mixing of old trial potential : alpha(m:m-4)= 0.921 -0.210 -0.408 0.869 -0.884E-01 scfcv3: in loop continue ITER STEP NUMBER 9 -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 9 -1214.7403029416 -2.272E-03 1.344E-02 5.363E+00 Pulay update with 7 previous iterations: mixing of old trial potential : alpha(m:m-4)= 1.67 -0.388 0.210E-01 -0.680 0.468 scfcv3: in loop continue ITER STEP NUMBER 10 -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 10 -1214.7410616073 -7.587E-04 2.950E-03 1.890E-02 Pulay update with 7 previous iterations: mixing of old trial potential : alpha(m:m-4)= 1.37 -0.545 0.650E-01 -0.679E-02 0.133 scfcv3: in loop continue ITER STEP NUMBER 11 -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 11 -1214.7412893882 -2.278E-04 2.571E-03 1.562E-01 Pulay update with 7 previous iterations: mixing of old trial potential : alpha(m:m-4)= 1.51 -0.371 -0.279 0.143 -0.241E-01 scfcv3: in loop continue ITER STEP NUMBER 12 -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 12 -1214.7413928598 -1.035E-04 5.021E-04 3.572E-03 Pulay update with 7 previous iterations: mixing of old trial potential : alpha(m:m-4)= 1.31 -0.433 0.124 0.673E-03 0.177E-02 scfcv3: in loop continue ITER STEP NUMBER 13 -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 13 -1214.7414327728 -3.991E-05 4.654E-04 1.312E-02 Pulay update with 7 previous iterations: mixing of old trial potential : alpha(m:m-4)= 1.20 0.170 -0.620 0.264 -0.111E-01 scfcv3: in loop continue ITER STEP NUMBER 14 -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 14 -1214.7414503297 -1.756E-05 8.818E-05 2.779E-03 Pulay update with 7 previous iterations: mixing of old trial potential : alpha(m:m-4)= 1.97 -1.21 0.183 0.608E-01 -0.123E-01 scfcv3: in loop continue ITER STEP NUMBER 15 -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 15 -1214.7414573945 -7.065E-06 7.943E-05 1.403E-03 Pulay update with 7 previous iterations: mixing of old trial potential : alpha(m:m-4)= 1.54 -0.485 -0.413 0.386 -0.365E-01 scfcv3: in loop continue ITER STEP NUMBER 16 -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 16 -1214.7414604289 -3.034E-06 1.560E-05 5.944E-04 Pulay update with 7 previous iterations: mixing of old trial potential : alpha(m:m-4)= 2.48 -1.04 -0.658 0.439 -0.177 scfcv3: in loop continue ITER STEP NUMBER 17 -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 17 -1214.7414615933 -1.164E-06 1.177E-05 1.321E-03 Pulay update with 7 previous iterations: mixing of old trial potential : alpha(m:m-4)= 0.516 0.957 -0.679 0.145 0.182 scfcv3: in loop continue ITER STEP NUMBER 18 -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 18 -1214.7414621793 -5.859E-07 3.394E-06 3.123E-05 Pulay update with 7 previous iterations: mixing of old trial potential : alpha(m:m-4)= 1.43 -0.944E-01 -0.582 0.315 -0.202E-01 scfcv3: in loop continue ITER STEP NUMBER 19 -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 19 -1214.7414624121 -2.329E-07 2.204E-06 2.713E-05 Pulay update with 7 previous iterations: mixing of old trial potential : alpha(m:m-4)= 0.885 -0.102 0.131 0.219 -0.166 scfcv3: in loop continue ITER STEP NUMBER 20 -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 20 -1214.7414625149 -1.027E-07 6.617E-07 2.559E-05 Pulay update with 7 previous iterations: mixing of old trial potential : alpha(m:m-4)= 0.662 0.321 -0.148 0.124 0.106 scfcv3: in loop continue ITER STEP NUMBER 21 -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 21 -1214.7414625593 -4.445E-08 4.264E-07 2.866E-05 Pulay update with 7 previous iterations: mixing of old trial potential : alpha(m:m-4)= 0.900 0.206 -0.757E-01 -0.167 0.126 scfcv3: in loop continue ITER STEP NUMBER 22 -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 22 -1214.7414625796 -2.024E-08 1.215E-07 6.009E-06 Pulay update with 7 previous iterations: mixing of old trial potential : alpha(m:m-4)= 2.29 -1.26 -0.772 0.770 -0.156E-01 scfcv3: in loop continue ITER STEP NUMBER 23 -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 23 -1214.7414625882 -8.586E-09 8.023E-08 2.983E-06 Pulay update with 7 previous iterations: mixing of old trial potential : alpha(m:m-4)= 1.49 -0.201 -0.247 -0.415E-02 -0.733E-01 scfcv3: in loop continue ITER STEP NUMBER 24 -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 24 -1214.7414625921 -3.987E-09 2.138E-08 3.699E-08 Pulay update with 7 previous iterations: mixing of old trial potential : alpha(m:m-4)= 1.11 0.195E-01 -0.460 0.295 0.862E-01 scfcv3: in loop continue ITER STEP NUMBER 25 -P-0000 cgwf3: WARNING - -P-0000 New trial energy at line 2 = -4.345925E+02 -P-0000 is higher than former: -4.345925E+02 -P-0000 -P-0000 cgwf3: WARNING - -P-0000 New trial energy at line 4 = -4.345925E+02 -P-0000 is higher than former: -4.345925E+02 -P-0000 -P-0000 cgwf3: WARNING - -P-0000 New trial energy at line 4 = -2.782465E+02 -P-0000 is higher than former: -2.782465E+02 -P-0000 -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 25 -1214.7414625934 -1.281E-09 1.674E-08 6.672E-07 Pulay update with 7 previous iterations: mixing of old trial potential : alpha(m:m-4)= 1.35 0.749E-01 -0.617 0.365 -0.147 scfcv3: in loop continue ITER STEP NUMBER 26 -P-0000 cgwf3: WARNING - -P-0000 New trial energy at line 4 = -2.782465E+02 -P-0000 is higher than former: -2.782465E+02 -P-0000 -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 26 -1214.7414625945 -1.084E-09 3.710E-09 2.757E-08 Pulay update with 7 previous iterations: mixing of old trial potential : alpha(m:m-4)= 1.14 0.245 -0.386 -0.453E-01 0.952E-01 scfcv3: in loop continue ITER STEP NUMBER 27 -P-0000 cgwf3: WARNING - -P-0000 New trial energy at line 3 = -2.822173E+02 -P-0000 is higher than former: -2.822173E+02 -P-0000 -P-0000 cgwf3: WARNING - -P-0000 New trial energy at line 3 = -2.822173E+02 -P-0000 is higher than former: -2.822173E+02 -P-0000 -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 27 -1214.7414625946 -9.459E-11 3.057E-09 6.181E-08 Pulay update with 7 previous iterations: mixing of old trial potential : alpha(m:m-4)= 1.04 -0.201 0.357E-01 0.154 -0.419E-01 scfcv3: in loop continue ITER STEP NUMBER 28 -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 28 -1214.7414625946 4.366E-11 8.360E-10 2.011E-07 Pulay update with 7 previous iterations: mixing of old trial potential : alpha(m:m-4)= 0.446 0.830 -0.205 -0.194 0.125 scfcv3: in loop continue ITER STEP NUMBER 29 -P-0000 cgwf3: WARNING - -P-0000 New trial energy at line 2 = -2.822173E+02 -P-0000 is higher than former: -2.822173E+02 -P-0000 -P-0000 cgwf3: WARNING - -P-0000 New trial energy at line 4 = -2.822173E+02 -P-0000 is higher than former: -2.822173E+02 -P-0000 -P-0000 cgwf3: WARNING - -P-0000 New trial energy at line 3 = -4.951945E+02 -P-0000 is higher than former: -4.951945E+02 -P-0000 -P-0000 cgwf3: WARNING - -P-0000 New trial energy at line 2 = -2.822173E+02 -P-0000 is higher than former: -2.822173E+02 -P-0000 -P-0000 cgwf3: WARNING - -P-0000 New trial energy at line 4 = -2.822173E+02 -P-0000 is higher than former: -2.822173E+02 -P-0000 -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 29 -1214.7414625948 -2.474E-10 5.194E-10 4.183E-08 Pulay update with 7 previous iterations: mixing of old trial potential : alpha(m:m-4)= 1.10 -0.101 0.559 -0.723 0.642E-02 scfcv3: in loop continue ITER STEP NUMBER 30 -P-0000 cgwf3: WARNING - -P-0000 New trial energy at line 3 = -2.822173E+02 -P-0000 is higher than former: -2.822173E+02 -P-0000 -P-0000 cgwf3: WARNING - -P-0000 New trial energy at line 2 = -4.951945E+02 -P-0000 is higher than former: -4.951945E+02 -P-0000 -P-0000 cgwf3: WARNING - -P-0000 New trial energy at line 2 = -4.345923E+02 -P-0000 is higher than former: -4.345923E+02 -P-0000 -P-0000 cgwf3: WARNING - -P-0000 New trial energy at line 3 = -2.822173E+02 -P-0000 is higher than former: -2.822173E+02 -P-0000 -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 30 -1214.7414625947 1.382E-10 1.381E-10 1.338E-09 Pulay update with 7 previous iterations: mixing of old trial potential : alpha(m:m-4)= 1.05 0.695E-01 -0.347 0.139 0.369E-01 scfcv3: in loop continue ITER STEP NUMBER 31 -P-0000 cgwf3: WARNING - -P-0000 New trial energy at line 3 = -2.822173E+02 -P-0000 is higher than former: -2.822173E+02 -P-0000 -P-0000 cgwf3: WARNING - -P-0000 New trial energy at line 3 = -2.822173E+02 -P-0000 is higher than former: -2.822173E+02 -P-0000 -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 31 -1214.7414625946 5.093E-11 1.094E-10 2.155E-09 Pulay update with 7 previous iterations: mixing of old trial potential : alpha(m:m-4)= 0.527E-01 0.869 0.394 -0.412 0.125 scfcv3: in loop continue ITER STEP NUMBER 32 -P-0000 cgwf3: WARNING - -P-0000 New trial energy at line 2 = -5.222874E+02 -P-0000 is higher than former: -5.222874E+02 -P-0000 -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 32 -1214.7414625950 -3.420E-10 2.592E-11 4.172E-10 Pulay update with 7 previous iterations: mixing of old trial potential : alpha(m:m-4)= 1.44 -0.892 0.321 0.633 -0.500 scfcv3: in loop continue ITER STEP NUMBER 33 -P-0000 cgwf3: WARNING - -P-0000 New trial energy at line 3 = -5.222874E+02 -P-0000 is higher than former: -5.222874E+02 -P-0000 -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 33 -1214.7414625949 1.091E-10 1.872E-11 4.038E-10 Pulay update with 7 previous iterations: mixing of old trial potential : alpha(m:m-4)= 4.18 0.752 -3.88 -1.42 1.39 scfcv3: in loop continue ITER STEP NUMBER 34 -P-0000 cgwf3: WARNING - -P-0000 New trial energy at line 2 = -4.951946E+02 -P-0000 is higher than former: -4.951946E+02 -P-0000 -P-0000 cgwf3: WARNING - -P-0000 New trial energy at line 4 = -4.345923E+02 -P-0000 is higher than former: -4.345923E+02 -P-0000 -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 34 -1214.7414625948 8.731E-11 4.285E-12 3.269E-09 Pulay update with 7 previous iterations: mixing of old trial potential : alpha(m:m-4)= 0.614 2.82 1.67 -4.00 -1.49 scfcv3: in loop continue ITER STEP NUMBER 35 -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 35 -1214.7414625946 1.965E-10 3.860E-12 1.721E-09 Pulay update with 7 previous iterations: mixing of old trial potential : alpha(m:m-4)= 1.61 -1.50 2.45 2.02 -3.28 scfcv3: in loop continue ITER STEP NUMBER 36 -P-0000 cgwf3: WARNING - -P-0000 New trial energy at line 4 = -2.822173E+02 -P-0000 is higher than former: -2.822173E+02 -P-0000 -P-0000 cgwf3: WARNING - -P-0000 New trial energy at line 2 = -4.345923E+02 -P-0000 is higher than former: -4.345923E+02 -P-0000 -P-0000 cgwf3: WARNING - -P-0000 New trial energy at line 4 = -4.345923E+02 -P-0000 is higher than former: -4.345923E+02 -P-0000 -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 36 -1214.7414625949 -2.838E-10 5.223E-13 9.540E-09 Pulay update with 7 previous iterations: mixing of old trial potential : alpha(m:m-4)= 1.79 -0.504 -0.958 1.77 0.629 scfcv3: in loop continue ITER STEP NUMBER 37 -P-0000 cgwf3: WARNING - -P-0000 New trial energy at line 2 = -4.345923E+02 -P-0000 is higher than former: -4.345923E+02 -P-0000 -P-0000 cgwf3: WARNING - -P-0000 New trial energy at line 2 = -2.782465E+02 -P-0000 is higher than former: -2.782465E+02 -P-0000 -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 37 -1214.7414625950 -1.455E-10 1.802E-12 5.247E-11 Pulay update with 7 previous iterations: mixing of old trial potential : alpha(m:m-4)= 1.71 0.517 -1.31 -0.556E-01 0.159 scfcv3: in loop continue ITER STEP NUMBER 38 -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 38 -1214.7414625947 2.619E-10 1.776E-13 1.457E-09 Pulay update with 7 previous iterations: mixing of old trial potential : alpha(m:m-4)= 0.927 -0.197E-01 0.244 0.775 -1.26 scfcv3: in loop continue ITER STEP NUMBER 39 -P-0000 cgwf3: WARNING - -P-0000 New trial energy at line 2 = -5.222874E+02 -P-0000 is higher than former: -5.222874E+02 -P-0000 -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 39 -1214.7414625947 -7.276E-12 1.326E-13 7.803E-10 Pulay update with 7 previous iterations: mixing of old trial potential : alpha(m:m-4)= 1.89 -1.11 0.735 -1.07 0.840 scfcv3: in loop continue ITER STEP NUMBER 40 -P-0000 cgwf3: WARNING - -P-0000 New trial energy at line 2 = -4.951945E+02 -P-0000 is higher than former: -4.951945E+02 -P-0000 -P-0000 cgwf3: WARNING - -P-0000 New trial energy at line 4 = -5.222874E+02 -P-0000 is higher than former: -5.222874E+02 -P-0000 -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 40 -1214.7414625947 0.000E+00 9.455E-14 2.169E-13 At SCF step 40 vres2 = 2.17E-13 < tolvrs= 1.00E-12 =>converged. scfcv3: after loop after this 3 -open ddk wf file :graphite_Ramano_DS3_1WF13 -open ddk wf file :graphite_Ramano_DS3_1WF14 -open ddk wf file :graphite_Ramano_DS3_1WF15 -P-0000 leave_test : synchronization done... nstdy3: loop on k-points and spins done in parallel ioarr: writing density data ioarr: file name is graphite_Ramano_DS4_DEN16 ioarr: data written to disk file graphite_Ramano_DS4_DEN16 -P-0000 leave_test : synchronization done... ================================================================================ ----iterations are completed or convergence reached---- outwf : write wavefunction to file graphite_Ramano_DS4_1WF16 -P-0000 leave_test : synchronization done... Seven components of 2nd-order total energy (hartree) are 1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions kin0= 4.61493977E+04 eigvalue= -7.18324992E+03 local= -3.77902554E+04 4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs dotwf= -2.42948292E+03 Hartree= 9.86420862E+00 xc= -6.47755147E+00 7,8,9: eventually, occupation + non-local contributions edocc= 0.00000000E+00 enl0= 3.54623384E+01 enl1= 0.00000000E+00 1-9 gives the relaxation energy (to be shifted if some occ is /=2.0) erelax= -1.21474146E+03 No Ewald or frozen-wf contrib.: the relaxation energy is the total one 2DEtotal= -0.1214741463E+04 Ha. Also 2DEtotal= -0.330547970068E+05 eV ( non-var. 2DEtotal : -1.2147414624E+03 Ha) -------------------------------------------------------------------------------- Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000 Perturbation : homogeneous electric field along direction 2 loper3 2 nkpt 512 symatm: atom number 1 is reached starting at atom 1 symatm: atom number 2 is reached starting at atom 2 symatm: atom number 3 is reached starting at atom 3 symatm: atom number 4 is reached starting at atom 4 symkpt : not enough symmetry to change the number of k points. getmpw: optimal value of mpw= 4697 distrb2: enter mpi_enreg%parareel= 0 mpi_enreg%paralbd= 1 mpi_enreg%paral_compil_respfn= 0 distrb2: exit -P-0000 leave_test : synchronization done... kpgio: loop on k-points done in parallel -P-0000 -P-0000 ================================================================================ -P-0000 -P-0000 - hdr_check: checking restart file header for consistency - -P-0000 -P-0000 -P-0000 current calculation restart file -P-0000 ------------------- ------------ -P-0000 -P-0000 calculation expects a wf_planewave | input file contains a wf_planewave -P-0000 . ABINIT code version 5.4.4 | ABINIT code version 5.4.4 -P-0000 . date 20081122 bantot 4096 natom 4 | date 20081122 bantot 4096 natom 4 -P-0000 nkpt 512 nsym 24 ngfft 32, 32, 90 | nkpt 512 nsym 24 ngfft 32, 32, 90 -P-0000 ntypat 1 ecut_eff 55.1250000 | ntypat 1 ecut_eff 55.1250000 -P-0000 usepaw 0 | usepaw 0 -P-0000 usewvl 0 | usewvl 0 -P-0000 rprimd: | rprimd: -P-0000 4.6306156 0.0000000 0.0000000 | 4.6306156 0.0000000 0.0000000 -P-0000 -2.3153078 4.0102307 0.0000000 | -2.3153078 4.0102307 0.0000000 -P-0000 0.0000000 0.0000000 12.8501377 | 0.0000000 0.0000000 12.8501377 -P-0000 nband: | nband: -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 -P-0000 symafm: | symafm: -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 symrel: | symrel: -P-0000 1 0 0 0 1 0 0 0 1 | 1 0 0 0 1 0 0 0 1 -P-0000 -1 0 0 0 -1 0 0 0 -1 | -1 0 0 0 -1 0 0 0 -1 -P-0000 0 1 0 1 0 0 0 0 1 | 0 1 0 1 0 0 0 0 1 -P-0000 0 -1 0 -1 0 0 0 0 -1 | 0 -1 0 -1 0 0 0 0 -1 -P-0000 1 1 0 -1 0 0 0 0 1 | 1 1 0 -1 0 0 0 0 1 -P-0000 -1 -1 0 1 0 0 0 0 -1 | -1 -1 0 1 0 0 0 0 -1 -P-0000 -1 0 0 1 1 0 0 0 1 | -1 0 0 1 1 0 0 0 1 -P-0000 1 0 0 -1 -1 0 0 0 -1 | 1 0 0 -1 -1 0 0 0 -1 -P-0000 0 1 0 -1 -1 0 0 0 1 | 0 1 0 -1 -1 0 0 0 1 -P-0000 0 -1 0 1 1 0 0 0 -1 | 0 -1 0 1 1 0 0 0 -1 -P-0000 -1 -1 0 0 1 0 0 0 1 | -1 -1 0 0 1 0 0 0 1 -P-0000 1 1 0 0 -1 0 0 0 -1 | 1 1 0 0 -1 0 0 0 -1 -P-0000 -1 0 0 0 -1 0 0 0 1 | -1 0 0 0 -1 0 0 0 1 -P-0000 1 0 0 0 1 0 0 0 -1 | 1 0 0 0 1 0 0 0 -1 -P-0000 0 -1 0 -1 0 0 0 0 1 | 0 -1 0 -1 0 0 0 0 1 -P-0000 0 1 0 1 0 0 0 0 -1 | 0 1 0 1 0 0 0 0 -1 -P-0000 -1 -1 0 1 0 0 0 0 1 | -1 -1 0 1 0 0 0 0 1 -P-0000 1 1 0 -1 0 0 0 0 -1 | 1 1 0 -1 0 0 0 0 -1 -P-0000 1 0 0 -1 -1 0 0 0 1 | 1 0 0 -1 -1 0 0 0 1 -P-0000 -1 0 0 1 1 0 0 0 -1 | -1 0 0 1 1 0 0 0 -1 -P-0000 0 -1 0 1 1 0 0 0 1 | 0 -1 0 1 1 0 0 0 1 -P-0000 0 1 0 -1 -1 0 0 0 -1 | 0 1 0 -1 -1 0 0 0 -1 -P-0000 1 1 0 0 -1 0 0 0 1 | 1 1 0 0 -1 0 0 0 1 -P-0000 -1 -1 0 0 1 0 0 0 -1 | -1 -1 0 0 1 0 0 0 -1 -P-0000 typat: | typat: -P-0000 1 1 1 1 | 1 1 1 1 -P-0000 so_psp : | so_psp : -P-0000 1 | 1 -P-0000 istwfk: | istwfk: -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 -P-0000 kpt: | kpt: -P-0000 0.0000000 0.0000000 0.1250000 | 0.0000000 0.0000000 0.1250000 -P-0000 0.0625000 0.0000000 0.1250000 | 0.0625000 0.0000000 0.1250000 -P-0000 0.1250000 0.0000000 0.1250000 | 0.1250000 0.0000000 0.1250000 -P-0000 0.1875000 0.0000000 0.1250000 | 0.1875000 0.0000000 0.1250000 -P-0000 0.2500000 0.0000000 0.1250000 | 0.2500000 0.0000000 0.1250000 -P-0000 wtk: | wtk: -P-0000 0.002 0.002 0.002 0.002 0.002 | 0.002 0.002 0.002 0.002 0.002 -P-0000 occ: | occ: -P-0000 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 | 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 -P-0000 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 | 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 -P-0000 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 | 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 -P-0000 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 | 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 -P-0000 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 | 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 -P-0000 tnons: | tnons: -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 znucl: | znucl: -P-0000 6.00 | 6.00 -P-0000 pseudopotential atom type 1: | pseudopotential atom type 1: -P-0000 pspso 0 pspxc 1 | pspso 0 pspxc 1 -P-0000 pspdat 940714 pspcod 1 zion 4.0 | pspdat 940714 pspcod 1 zion 4.0 -P-0000 xred: | xred: -P-0000 0.0000000 0.0000000 0.2500000 | 0.0000000 0.0000000 0.2500000 -P-0000 0.3333333 0.6666667 0.2500000 | 0.3333333 0.6666667 0.2500000 -P-0000 0.0000000 0.0000000 0.7500000 | 0.0000000 0.0000000 0.7500000 -P-0000 0.6666667 0.3333333 0.7500000 | 0.6666667 0.3333333 0.7500000 -P-0000 hdr_check: Wavefunction file is OK for direct restart of calculation -P-0000 ================================================================================ wfsinp : enter -P-0000 initwf : disk file gives npw= 4693 nband= 8 for k pt number= 1 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4697 nband= 8 for k pt number= 2 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4675 nband= 8 for k pt number= 3 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4665 nband= 8 for k pt number= 4 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4661 nband= 8 for k pt number= 5 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4655 nband= 8 for k pt number= 6 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4663 nband= 8 for k pt number= 7 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4674 nband= 8 for k pt number= 8 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4676 nband= 8 for k pt number= 9 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4674 nband= 8 for k pt number= 10 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4663 nband= 8 for k pt number= 11 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4655 nband= 8 for k pt number= 12 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4661 nband= 8 for k pt number= 13 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4665 nband= 8 for k pt number= 14 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4675 nband= 8 for k pt number= 15 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4697 nband= 8 for k pt number= 16 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4697 nband= 8 for k pt number= 17 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4685 nband= 8 for k pt number= 18 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4665 nband= 8 for k pt number= 19 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4651 nband= 8 for k pt number= 20 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4657 nband= 8 for k pt number= 21 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4659 nband= 8 for k pt number= 22 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4666 nband= 8 for k pt number= 23 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4673 nband= 8 for k pt number= 24 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4673 nband= 8 for k pt number= 25 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4666 nband= 8 for k pt number= 26 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4659 nband= 8 for k pt number= 27 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4657 nband= 8 for k pt number= 28 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4651 nband= 8 for k pt number= 29 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4665 nband= 8 for k pt number= 30 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4685 nband= 8 for k pt number= 31 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4697 nband= 8 for k pt number= 32 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 leave_test : synchronization done... wfsinp: loop on k-points and spins done in parallel pareigocc : MPI_ALLREDUCE -P-0000 leave_test : synchronization done... wfsinp: loop on k-points done in parallel -P-0000 leave_test : synchronization done... newkpt: loop on k-points done in parallel pareigocc : MPI_ALLREDUCE getmpw: optimal value of mpw= 4697 -P-0000 leave_test : synchronization done... kpgio: loop on k-points done in parallel -P-0000 -P-0000 ================================================================================ -P-0000 -P-0000 - hdr_check: checking restart file header for consistency - -P-0000 -P-0000 -P-0000 current calculation restart file -P-0000 ------------------- ------------ -P-0000 -P-0000 calculation expects a wf_planewave | input file contains a wf_planewave -P-0000 . ABINIT code version 5.4.4 | ABINIT code version 5.4.4 -P-0000 . date 20081122 bantot 4096 natom 4 | date 20081122 bantot 4096 natom 4 -P-0000 nkpt 512 nsym 24 ngfft 32, 32, 90 | nkpt 512 nsym 24 ngfft 32, 32, 90 -P-0000 ntypat 1 ecut_eff 55.1250000 | ntypat 1 ecut_eff 55.1250000 -P-0000 usepaw 0 | usepaw 0 -P-0000 usewvl 0 | usewvl 0 -P-0000 rprimd: | rprimd: -P-0000 4.6306156 0.0000000 0.0000000 | 4.6306156 0.0000000 0.0000000 -P-0000 -2.3153078 4.0102307 0.0000000 | -2.3153078 4.0102307 0.0000000 -P-0000 0.0000000 0.0000000 12.8501377 | 0.0000000 0.0000000 12.8501377 -P-0000 nband: | nband: -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 -P-0000 symafm: | symafm: -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 symrel: | symrel: -P-0000 1 0 0 0 1 0 0 0 1 | 1 0 0 0 1 0 0 0 1 -P-0000 -1 0 0 0 -1 0 0 0 -1 | -1 0 0 0 -1 0 0 0 -1 -P-0000 0 1 0 1 0 0 0 0 1 | 0 1 0 1 0 0 0 0 1 -P-0000 0 -1 0 -1 0 0 0 0 -1 | 0 -1 0 -1 0 0 0 0 -1 -P-0000 1 1 0 -1 0 0 0 0 1 | 1 1 0 -1 0 0 0 0 1 -P-0000 -1 -1 0 1 0 0 0 0 -1 | -1 -1 0 1 0 0 0 0 -1 -P-0000 -1 0 0 1 1 0 0 0 1 | -1 0 0 1 1 0 0 0 1 -P-0000 1 0 0 -1 -1 0 0 0 -1 | 1 0 0 -1 -1 0 0 0 -1 -P-0000 0 1 0 -1 -1 0 0 0 1 | 0 1 0 -1 -1 0 0 0 1 -P-0000 0 -1 0 1 1 0 0 0 -1 | 0 -1 0 1 1 0 0 0 -1 -P-0000 -1 -1 0 0 1 0 0 0 1 | -1 -1 0 0 1 0 0 0 1 -P-0000 1 1 0 0 -1 0 0 0 -1 | 1 1 0 0 -1 0 0 0 -1 -P-0000 -1 0 0 0 -1 0 0 0 1 | -1 0 0 0 -1 0 0 0 1 -P-0000 1 0 0 0 1 0 0 0 -1 | 1 0 0 0 1 0 0 0 -1 -P-0000 0 -1 0 -1 0 0 0 0 1 | 0 -1 0 -1 0 0 0 0 1 -P-0000 0 1 0 1 0 0 0 0 -1 | 0 1 0 1 0 0 0 0 -1 -P-0000 -1 -1 0 1 0 0 0 0 1 | -1 -1 0 1 0 0 0 0 1 -P-0000 1 1 0 -1 0 0 0 0 -1 | 1 1 0 -1 0 0 0 0 -1 -P-0000 1 0 0 -1 -1 0 0 0 1 | 1 0 0 -1 -1 0 0 0 1 -P-0000 -1 0 0 1 1 0 0 0 -1 | -1 0 0 1 1 0 0 0 -1 -P-0000 0 -1 0 1 1 0 0 0 1 | 0 -1 0 1 1 0 0 0 1 -P-0000 0 1 0 -1 -1 0 0 0 -1 | 0 1 0 -1 -1 0 0 0 -1 -P-0000 1 1 0 0 -1 0 0 0 1 | 1 1 0 0 -1 0 0 0 1 -P-0000 -1 -1 0 0 1 0 0 0 -1 | -1 -1 0 0 1 0 0 0 -1 -P-0000 typat: | typat: -P-0000 1 1 1 1 | 1 1 1 1 -P-0000 so_psp : | so_psp : -P-0000 1 | 1 -P-0000 istwfk: | istwfk: -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 -P-0000 kpt: | kpt: -P-0000 0.0000000 0.0000000 0.1250000 | 0.0000000 0.0000000 0.1250000 -P-0000 0.0625000 0.0000000 0.1250000 | 0.0625000 0.0000000 0.1250000 -P-0000 0.1250000 0.0000000 0.1250000 | 0.1250000 0.0000000 0.1250000 -P-0000 0.1875000 0.0000000 0.1250000 | 0.1875000 0.0000000 0.1250000 -P-0000 0.2500000 0.0000000 0.1250000 | 0.2500000 0.0000000 0.1250000 -P-0000 wtk: | wtk: -P-0000 0.002 0.002 0.002 0.002 0.002 | 0.002 0.002 0.002 0.002 0.002 -P-0000 occ: | occ: -P-0000 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 | 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 -P-0000 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 | 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 -P-0000 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 | 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 -P-0000 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 | 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 -P-0000 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 | 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 -P-0000 tnons: | tnons: -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 znucl: | znucl: -P-0000 6.00 | 6.00 -P-0000 pseudopotential atom type 1: | pseudopotential atom type 1: -P-0000 pspso 0 pspxc 1 | pspso 0 pspxc 1 -P-0000 pspdat 940714 pspcod 1 zion 4.0 | pspdat 940714 pspcod 1 zion 4.0 -P-0000 xred: | xred: -P-0000 0.0000000 0.0000000 0.2500000 | 0.0000000 0.0000000 0.2500000 -P-0000 0.3333333 0.6666667 0.2500000 | 0.3333333 0.6666667 0.2500000 -P-0000 0.0000000 0.0000000 0.7500000 | 0.0000000 0.0000000 0.7500000 -P-0000 0.6666667 0.3333333 0.7500000 | 0.6666667 0.3333333 0.7500000 -P-0000 hdr_check: Wavefunction file is OK for direct restart of calculation -P-0000 ================================================================================ wfsinp : enter -P-0000 initwf : disk file gives npw= 4693 nband= 8 for k pt number= 1 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4697 nband= 8 for k pt number= 2 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4675 nband= 8 for k pt number= 3 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4665 nband= 8 for k pt number= 4 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4661 nband= 8 for k pt number= 5 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4655 nband= 8 for k pt number= 6 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4663 nband= 8 for k pt number= 7 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4674 nband= 8 for k pt number= 8 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4676 nband= 8 for k pt number= 9 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4674 nband= 8 for k pt number= 10 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4663 nband= 8 for k pt number= 11 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4655 nband= 8 for k pt number= 12 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4661 nband= 8 for k pt number= 13 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4665 nband= 8 for k pt number= 14 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4675 nband= 8 for k pt number= 15 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4697 nband= 8 for k pt number= 16 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4697 nband= 8 for k pt number= 17 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4685 nband= 8 for k pt number= 18 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4665 nband= 8 for k pt number= 19 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4651 nband= 8 for k pt number= 20 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4657 nband= 8 for k pt number= 21 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4659 nband= 8 for k pt number= 22 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4666 nband= 8 for k pt number= 23 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4673 nband= 8 for k pt number= 24 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4673 nband= 8 for k pt number= 25 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4666 nband= 8 for k pt number= 26 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4659 nband= 8 for k pt number= 27 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4657 nband= 8 for k pt number= 28 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4651 nband= 8 for k pt number= 29 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4665 nband= 8 for k pt number= 30 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4685 nband= 8 for k pt number= 31 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4697 nband= 8 for k pt number= 32 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 leave_test : synchronization done... wfsinp: loop on k-points and spins done in parallel pareigocc : MPI_ALLREDUCE -P-0000 leave_test : synchronization done... wfsinp: loop on k-points done in parallel -P-0000 leave_test : synchronization done... newkpt: loop on k-points done in parallel pareigocc : MPI_ALLREDUCE loper3 : eigenq array Initialisation of the first-order wave-functions : ireadwf= 0 -P-0000 wfconv : 8 bands set=0 with npw= 4693, for ikpt= 1 -P-0000 wfconv : 8 bands set=0 with npw= 4697, for ikpt= 2 -P-0000 wfconv : 8 bands set=0 with npw= 4675, for ikpt= 3 -P-0000 wfconv : 8 bands set=0 with npw= 4665, for ikpt= 4 -P-0000 wfconv : 8 bands set=0 with npw= 4661, for ikpt= 5 -P-0000 wfconv : 8 bands set=0 with npw= 4655, for ikpt= 6 -P-0000 wfconv : 8 bands set=0 with npw= 4663, for ikpt= 7 -P-0000 wfconv : 8 bands set=0 with npw= 4674, for ikpt= 8 -P-0000 wfconv : 8 bands set=0 with npw= 4676, for ikpt= 9 -P-0000 wfconv : 8 bands set=0 with npw= 4674, for ikpt= 10 -P-0000 wfconv : 8 bands set=0 with npw= 4663, for ikpt= 11 -P-0000 wfconv : 8 bands set=0 with npw= 4655, for ikpt= 12 -P-0000 wfconv : 8 bands set=0 with npw= 4661, for ikpt= 13 -P-0000 wfconv : 8 bands set=0 with npw= 4665, for ikpt= 14 -P-0000 wfconv : 8 bands set=0 with npw= 4675, for ikpt= 15 -P-0000 wfconv : 8 bands set=0 with npw= 4697, for ikpt= 16 -P-0000 wfconv : 8 bands set=0 with npw= 4697, for ikpt= 17 -P-0000 wfconv : 8 bands set=0 with npw= 4685, for ikpt= 18 -P-0000 wfconv : 8 bands set=0 with npw= 4665, for ikpt= 19 -P-0000 wfconv : 8 bands set=0 with npw= 4651, for ikpt= 20 -P-0000 wfconv : 8 bands set=0 with npw= 4657, for ikpt= 21 -P-0000 wfconv : 8 bands set=0 with npw= 4659, for ikpt= 22 -P-0000 wfconv : 8 bands set=0 with npw= 4666, for ikpt= 23 -P-0000 wfconv : 8 bands set=0 with npw= 4673, for ikpt= 24 -P-0000 wfconv : 8 bands set=0 with npw= 4673, for ikpt= 25 -P-0000 wfconv : 8 bands set=0 with npw= 4666, for ikpt= 26 -P-0000 wfconv : 8 bands set=0 with npw= 4659, for ikpt= 27 -P-0000 wfconv : 8 bands set=0 with npw= 4657, for ikpt= 28 -P-0000 wfconv : 8 bands set=0 with npw= 4651, for ikpt= 29 -P-0000 wfconv : 8 bands set=0 with npw= 4665, for ikpt= 30 -P-0000 wfconv : 8 bands set=0 with npw= 4685, for ikpt= 31 -P-0000 wfconv : 8 bands set=0 with npw= 4697, for ikpt= 32 -P-0000 leave_test : synchronization done... newkpt: loop on k-points done in parallel pareigocc : MPI_ALLREDUCE -loper3 : read the ddk wavefunctions from file: graphite_Ramano_DS3_1WF14 iter 2DEtotal(Ha) deltaE(Ha) residm vres2 getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 32 32 90 ecut(hartree)= 50.000 => boxcut(ratio)= 2.17101 scfcv3, nstep= 100 ITER STEP NUMBER 1 -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes -ETOT 1 -1198.4886429311 -1.198E+03 5.557E+03 7.869E+03 Simple mixing update: residual square of the potential : 885.5809357710621 scfcv3: in loop continue ITER STEP NUMBER 2 -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 2 -1213.1886877228 -1.470E+01 1.329E+02 1.097E+03 Pulay update with 1 previous iterations: mixing of old trial potential : alpha(m:m-4)= 1.60 -0.595 scfcv3: in loop continue ITER STEP NUMBER 3 -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 3 -1214.3560485060 -1.167E+00 3.227E+00 4.852E+01 Pulay update with 2 previous iterations: mixing of old trial potential : alpha(m:m-4)= 1.09 -0.443E-02 -0.897E-01 scfcv3: in loop continue ITER STEP NUMBER 4 -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 4 -1214.6054325064 -2.494E-01 3.399E+00 7.003E+01 Pulay update with 3 previous iterations: mixing of old trial potential : alpha(m:m-4)= 1.22 -0.840E-01 -0.272 0.132 scfcv3: in loop continue ITER STEP NUMBER 5 -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 5 -1214.6929473072 -8.751E-02 3.861E-01 5.083E+01 Pulay update with 4 previous iterations: mixing of old trial potential : alpha(m:m-4)= 1.18 -0.196 0.751E-01 -0.105 0.479E-01 scfcv3: in loop continue ITER STEP NUMBER 6 -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 6 -1214.7220456934 -2.910E-02 4.342E-01 6.672E+01 Pulay update with 5 previous iterations: mixing of old trial potential : alpha(m:m-4)= -11.6 15.6 -1.55 -1.78 0.306 scfcv3: in loop continue ITER STEP NUMBER 7 -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 7 -1214.7005053577 2.154E-02 9.391E-02 8.034E+02 Pulay update with 6 previous iterations: mixing of old trial potential : alpha(m:m-4)= -0.559 -0.636 2.36 0.487 -0.786 scfcv3: in loop continue ITER STEP NUMBER 8 -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 8 -1214.7380297981 -3.752E-02 2.082E-02 1.802E+01 Pulay update with 7 previous iterations: mixing of old trial potential : alpha(m:m-4)= 0.918 -0.210 -0.410 0.874 -0.867E-01 scfcv3: in loop continue ITER STEP NUMBER 9 -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 9 -1214.7403023425 -2.273E-03 1.348E-02 5.405E+00 Pulay update with 7 previous iterations: mixing of old trial potential : alpha(m:m-4)= 1.68 -0.391 0.211E-01 -0.681 0.468 scfcv3: in loop continue ITER STEP NUMBER 10 -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 10 -1214.7410627968 -7.605E-04 2.931E-03 1.793E-02 Pulay update with 7 previous iterations: mixing of old trial potential : alpha(m:m-4)= 1.37 -0.543 0.647E-01 -0.649E-02 0.133 scfcv3: in loop continue ITER STEP NUMBER 11 -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 11 -1214.7412901974 -2.274E-04 2.577E-03 1.555E-01 Pulay update with 7 previous iterations: mixing of old trial potential : alpha(m:m-4)= 1.51 -0.371 -0.278 0.144 -0.240E-01 scfcv3: in loop continue ITER STEP NUMBER 12 -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 12 -1214.7413934009 -1.032E-04 4.981E-04 3.563E-03 Pulay update with 7 previous iterations: mixing of old trial potential : alpha(m:m-4)= 1.31 -0.432 0.122 0.324E-03 0.213E-02 scfcv3: in loop continue ITER STEP NUMBER 13 -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 13 -1214.7414331611 -3.976E-05 4.655E-04 1.313E-02 Pulay update with 7 previous iterations: mixing of old trial potential : alpha(m:m-4)= 1.21 0.161 -0.620 0.266 -0.118E-01 scfcv3: in loop continue ITER STEP NUMBER 14 -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 14 -1214.7414506364 -1.748E-05 8.728E-05 2.775E-03 Pulay update with 7 previous iterations: mixing of old trial potential : alpha(m:m-4)= 1.97 -1.19 0.179 0.576E-01 -0.113E-01 scfcv3: in loop continue ITER STEP NUMBER 15 -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 15 -1214.7414576571 -7.021E-06 7.921E-05 1.385E-03 Pulay update with 7 previous iterations: mixing of old trial potential : alpha(m:m-4)= 1.53 -0.470 -0.410 0.383 -0.367E-01 scfcv3: in loop continue ITER STEP NUMBER 16 -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 16 -1214.7414606686 -3.012E-06 1.541E-05 6.036E-04 Pulay update with 7 previous iterations: mixing of old trial potential : alpha(m:m-4)= 2.50 -1.04 -0.673 0.436 -0.177 scfcv3: in loop continue ITER STEP NUMBER 17 -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 17 -1214.7414618182 -1.150E-06 1.165E-05 1.397E-03 Pulay update with 7 previous iterations: mixing of old trial potential : alpha(m:m-4)= 0.514 0.965 -0.682 0.140 0.184 scfcv3: in loop continue ITER STEP NUMBER 18 -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 18 -1214.7414624020 -5.838E-07 3.361E-06 2.934E-05 Pulay update with 7 previous iterations: mixing of old trial potential : alpha(m:m-4)= 1.44 -0.103 -0.596 0.321 -0.181E-01 scfcv3: in loop continue ITER STEP NUMBER 19 -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 19 -1214.7414626323 -2.303E-07 2.184E-06 2.673E-05 Pulay update with 7 previous iterations: mixing of old trial potential : alpha(m:m-4)= 0.863 -0.673E-01 0.125 0.205 -0.155 scfcv3: in loop continue ITER STEP NUMBER 20 -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 20 -1214.7414627345 -1.022E-07 6.561E-07 2.638E-05 Pulay update with 7 previous iterations: mixing of old trial potential : alpha(m:m-4)= 0.588 0.365 -0.117 0.122 0.112 scfcv3: in loop continue ITER STEP NUMBER 21 -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 21 -1214.7414627783 -4.382E-08 4.243E-07 3.275E-05 Pulay update with 7 previous iterations: mixing of old trial potential : alpha(m:m-4)= 0.348 0.436 0.190 -0.132 0.127 scfcv3: in loop continue ITER STEP NUMBER 22 -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 22 -1214.7414627977 -1.938E-08 1.278E-07 2.981E-05 Pulay update with 7 previous iterations: mixing of old trial potential : alpha(m:m-4)= 5.17 -3.78 -2.25 1.68 -0.321E-01 scfcv3: in loop continue ITER STEP NUMBER 23 -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 23 -1214.7414628073 -9.561E-09 7.442E-08 6.749E-06 Pulay update with 7 previous iterations: mixing of old trial potential : alpha(m:m-4)= 1.62 2.15 -3.04 -0.357 0.589 scfcv3: in loop continue ITER STEP NUMBER 24 -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 24 -1214.7414628111 -3.842E-09 2.061E-08 9.485E-07 Pulay update with 7 previous iterations: mixing of old trial potential : alpha(m:m-4)= 1.93 -2.34 -0.111 1.59 0.380 scfcv3: in loop continue ITER STEP NUMBER 25 -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 25 -1214.7414628124 -1.302E-09 1.822E-08 3.424E-06 Pulay update with 7 previous iterations: mixing of old trial potential : alpha(m:m-4)= 0.483 1.13 -1.21 -0.185 0.559 scfcv3: in loop continue ITER STEP NUMBER 26 -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 26 -1214.7414628131 -7.349E-10 3.876E-09 2.063E-06 Pulay update with 7 previous iterations: mixing of old trial potential : alpha(m:m-4)= 1.12 -0.365 0.543 -0.434 -0.788E-01 scfcv3: in loop continue ITER STEP NUMBER 27 -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 27 -1214.7414628135 -3.492E-10 2.683E-09 8.933E-08 Pulay update with 7 previous iterations: mixing of old trial potential : alpha(m:m-4)= 1.87 -0.174 -0.670 -0.152 -0.670E-01 scfcv3: in loop continue ITER STEP NUMBER 28 -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 28 -1214.7414628138 -2.692E-10 5.255E-10 4.697E-07 Pulay update with 7 previous iterations: mixing of old trial potential : alpha(m:m-4)= 0.424 0.935 0.416 -0.741 -0.160 scfcv3: in loop continue ITER STEP NUMBER 29 -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 29 -1214.7414628139 -1.455E-10 5.631E-10 1.728E-07 Pulay update with 7 previous iterations: mixing of old trial potential : alpha(m:m-4)= 2.39 -1.30 -0.757E-01 1.14 -1.29 scfcv3: in loop continue ITER STEP NUMBER 30 -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 30 -1214.7414628139 1.455E-11 1.318E-10 2.923E-09 Pulay update with 7 previous iterations: mixing of old trial potential : alpha(m:m-4)= 1.12 1.56 -1.12 -1.07 1.22 scfcv3: in loop continue ITER STEP NUMBER 31 -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 31 -1214.7414628137 1.601E-10 7.423E-11 5.579E-08 Pulay update with 7 previous iterations: mixing of old trial potential : alpha(m:m-4)= 1.22 -1.05 1.40 -0.111 -1.50 scfcv3: in loop continue ITER STEP NUMBER 32 -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 32 -1214.7414628137 -2.183E-11 4.532E-11 2.835E-08 Pulay update with 7 previous iterations: mixing of old trial potential : alpha(m:m-4)= 1.70 -0.902 0.271 0.178 -0.503E-02 scfcv3: in loop continue ITER STEP NUMBER 33 -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 33 -1214.7414628134 3.929E-10 6.678E-12 2.940E-08 Pulay update with 7 previous iterations: mixing of old trial potential : alpha(m:m-4)= 1.55 0.979E-01 -1.27 1.27 -0.881 scfcv3: in loop continue ITER STEP NUMBER 34 -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 34 -1214.7414628134 -5.093E-11 1.208E-11 2.720E-09 Pulay update with 7 previous iterations: mixing of old trial potential : alpha(m:m-4)= 0.968 0.632E-01 0.900E-01 -0.107 0.906E-01 scfcv3: in loop continue ITER STEP NUMBER 35 -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 35 -1214.7414628140 -5.530E-10 1.774E-12 1.167E-09 Pulay update with 7 previous iterations: mixing of old trial potential : alpha(m:m-4)= 1.23 -0.790E-01 -0.201 0.453E-01 0.124 scfcv3: in loop continue ITER STEP NUMBER 36 -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 36 -1214.7414628138 1.819E-10 1.696E-12 4.265E-10 Pulay update with 7 previous iterations: mixing of old trial potential : alpha(m:m-4)= 2.29 -1.74 0.305 0.145 0.100E-01 scfcv3: in loop continue ITER STEP NUMBER 37 -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 37 -1214.7414628139 -9.459E-11 2.365E-13 3.111E-13 At SCF step 37 vres2 = 3.11E-13 < tolvrs= 1.00E-12 =>converged. scfcv3: after loop after this 3 -open ddk wf file :graphite_Ramano_DS3_1WF13 -open ddk wf file :graphite_Ramano_DS3_1WF14 -open ddk wf file :graphite_Ramano_DS3_1WF15 -P-0000 leave_test : synchronization done... nstdy3: loop on k-points and spins done in parallel ioarr: writing density data ioarr: file name is graphite_Ramano_DS4_DEN17 ioarr: data written to disk file graphite_Ramano_DS4_DEN17 -P-0000 leave_test : synchronization done... ================================================================================ ----iterations are completed or convergence reached---- outwf : write wavefunction to file graphite_Ramano_DS4_1WF17 -P-0000 leave_test : synchronization done... Seven components of 2nd-order total energy (hartree) are 1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions kin0= 4.61493975E+04 eigvalue= -7.18324987E+03 local= -3.77902551E+04 4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs dotwf= -2.42948292E+03 Hartree= 9.86420862E+00 xc= -6.47755146E+00 7,8,9: eventually, occupation + non-local contributions edocc= 0.00000000E+00 enl0= 3.54623384E+01 enl1= 0.00000000E+00 1-9 gives the relaxation energy (to be shifted if some occ is /=2.0) erelax= -1.21474146E+03 No Ewald or frozen-wf contrib.: the relaxation energy is the total one 2DEtotal= -0.1214741463E+04 Ha. Also 2DEtotal= -0.330547970127E+05 eV ( non-var. 2DEtotal : -1.2147414600E+03 Ha) -------------------------------------------------------------------------------- Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000 Perturbation : homogeneous electric field along direction 3 loper3 2 nkpt 512 symatm: atom number 1 is reached starting at atom 1 symatm: atom number 2 is reached starting at atom 2 symatm: atom number 3 is reached starting at atom 3 symatm: atom number 4 is reached starting at atom 4 symkpt : not enough symmetry to change the number of k points. getmpw: optimal value of mpw= 4697 distrb2: enter mpi_enreg%parareel= 0 mpi_enreg%paralbd= 1 mpi_enreg%paral_compil_respfn= 0 distrb2: exit -P-0000 leave_test : synchronization done... kpgio: loop on k-points done in parallel -P-0000 -P-0000 ================================================================================ -P-0000 -P-0000 - hdr_check: checking restart file header for consistency - -P-0000 -P-0000 -P-0000 current calculation restart file -P-0000 ------------------- ------------ -P-0000 -P-0000 calculation expects a wf_planewave | input file contains a wf_planewave -P-0000 . ABINIT code version 5.4.4 | ABINIT code version 5.4.4 -P-0000 . date 20081122 bantot 4096 natom 4 | date 20081122 bantot 4096 natom 4 -P-0000 nkpt 512 nsym 24 ngfft 32, 32, 90 | nkpt 512 nsym 24 ngfft 32, 32, 90 -P-0000 ntypat 1 ecut_eff 55.1250000 | ntypat 1 ecut_eff 55.1250000 -P-0000 usepaw 0 | usepaw 0 -P-0000 usewvl 0 | usewvl 0 -P-0000 rprimd: | rprimd: -P-0000 4.6306156 0.0000000 0.0000000 | 4.6306156 0.0000000 0.0000000 -P-0000 -2.3153078 4.0102307 0.0000000 | -2.3153078 4.0102307 0.0000000 -P-0000 0.0000000 0.0000000 12.8501377 | 0.0000000 0.0000000 12.8501377 -P-0000 nband: | nband: -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 -P-0000 symafm: | symafm: -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 symrel: | symrel: -P-0000 1 0 0 0 1 0 0 0 1 | 1 0 0 0 1 0 0 0 1 -P-0000 -1 0 0 0 -1 0 0 0 -1 | -1 0 0 0 -1 0 0 0 -1 -P-0000 0 1 0 1 0 0 0 0 1 | 0 1 0 1 0 0 0 0 1 -P-0000 0 -1 0 -1 0 0 0 0 -1 | 0 -1 0 -1 0 0 0 0 -1 -P-0000 1 1 0 -1 0 0 0 0 1 | 1 1 0 -1 0 0 0 0 1 -P-0000 -1 -1 0 1 0 0 0 0 -1 | -1 -1 0 1 0 0 0 0 -1 -P-0000 -1 0 0 1 1 0 0 0 1 | -1 0 0 1 1 0 0 0 1 -P-0000 1 0 0 -1 -1 0 0 0 -1 | 1 0 0 -1 -1 0 0 0 -1 -P-0000 0 1 0 -1 -1 0 0 0 1 | 0 1 0 -1 -1 0 0 0 1 -P-0000 0 -1 0 1 1 0 0 0 -1 | 0 -1 0 1 1 0 0 0 -1 -P-0000 -1 -1 0 0 1 0 0 0 1 | -1 -1 0 0 1 0 0 0 1 -P-0000 1 1 0 0 -1 0 0 0 -1 | 1 1 0 0 -1 0 0 0 -1 -P-0000 -1 0 0 0 -1 0 0 0 1 | -1 0 0 0 -1 0 0 0 1 -P-0000 1 0 0 0 1 0 0 0 -1 | 1 0 0 0 1 0 0 0 -1 -P-0000 0 -1 0 -1 0 0 0 0 1 | 0 -1 0 -1 0 0 0 0 1 -P-0000 0 1 0 1 0 0 0 0 -1 | 0 1 0 1 0 0 0 0 -1 -P-0000 -1 -1 0 1 0 0 0 0 1 | -1 -1 0 1 0 0 0 0 1 -P-0000 1 1 0 -1 0 0 0 0 -1 | 1 1 0 -1 0 0 0 0 -1 -P-0000 1 0 0 -1 -1 0 0 0 1 | 1 0 0 -1 -1 0 0 0 1 -P-0000 -1 0 0 1 1 0 0 0 -1 | -1 0 0 1 1 0 0 0 -1 -P-0000 0 -1 0 1 1 0 0 0 1 | 0 -1 0 1 1 0 0 0 1 -P-0000 0 1 0 -1 -1 0 0 0 -1 | 0 1 0 -1 -1 0 0 0 -1 -P-0000 1 1 0 0 -1 0 0 0 1 | 1 1 0 0 -1 0 0 0 1 -P-0000 -1 -1 0 0 1 0 0 0 -1 | -1 -1 0 0 1 0 0 0 -1 -P-0000 typat: | typat: -P-0000 1 1 1 1 | 1 1 1 1 -P-0000 so_psp : | so_psp : -P-0000 1 | 1 -P-0000 istwfk: | istwfk: -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 -P-0000 kpt: | kpt: -P-0000 0.0000000 0.0000000 0.1250000 | 0.0000000 0.0000000 0.1250000 -P-0000 0.0625000 0.0000000 0.1250000 | 0.0625000 0.0000000 0.1250000 -P-0000 0.1250000 0.0000000 0.1250000 | 0.1250000 0.0000000 0.1250000 -P-0000 0.1875000 0.0000000 0.1250000 | 0.1875000 0.0000000 0.1250000 -P-0000 0.2500000 0.0000000 0.1250000 | 0.2500000 0.0000000 0.1250000 -P-0000 wtk: | wtk: -P-0000 0.002 0.002 0.002 0.002 0.002 | 0.002 0.002 0.002 0.002 0.002 -P-0000 occ: | occ: -P-0000 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 | 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 -P-0000 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 | 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 -P-0000 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 | 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 -P-0000 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 | 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 -P-0000 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 | 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 -P-0000 tnons: | tnons: -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 znucl: | znucl: -P-0000 6.00 | 6.00 -P-0000 pseudopotential atom type 1: | pseudopotential atom type 1: -P-0000 pspso 0 pspxc 1 | pspso 0 pspxc 1 -P-0000 pspdat 940714 pspcod 1 zion 4.0 | pspdat 940714 pspcod 1 zion 4.0 -P-0000 xred: | xred: -P-0000 0.0000000 0.0000000 0.2500000 | 0.0000000 0.0000000 0.2500000 -P-0000 0.3333333 0.6666667 0.2500000 | 0.3333333 0.6666667 0.2500000 -P-0000 0.0000000 0.0000000 0.7500000 | 0.0000000 0.0000000 0.7500000 -P-0000 0.6666667 0.3333333 0.7500000 | 0.6666667 0.3333333 0.7500000 -P-0000 hdr_check: Wavefunction file is OK for direct restart of calculation -P-0000 ================================================================================ wfsinp : enter -P-0000 initwf : disk file gives npw= 4693 nband= 8 for k pt number= 1 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4697 nband= 8 for k pt number= 2 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4675 nband= 8 for k pt number= 3 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4665 nband= 8 for k pt number= 4 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4661 nband= 8 for k pt number= 5 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4655 nband= 8 for k pt number= 6 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4663 nband= 8 for k pt number= 7 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4674 nband= 8 for k pt number= 8 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4676 nband= 8 for k pt number= 9 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4674 nband= 8 for k pt number= 10 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4663 nband= 8 for k pt number= 11 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4655 nband= 8 for k pt number= 12 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4661 nband= 8 for k pt number= 13 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4665 nband= 8 for k pt number= 14 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4675 nband= 8 for k pt number= 15 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4697 nband= 8 for k pt number= 16 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4697 nband= 8 for k pt number= 17 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4685 nband= 8 for k pt number= 18 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4665 nband= 8 for k pt number= 19 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4651 nband= 8 for k pt number= 20 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4657 nband= 8 for k pt number= 21 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4659 nband= 8 for k pt number= 22 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4666 nband= 8 for k pt number= 23 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4673 nband= 8 for k pt number= 24 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4673 nband= 8 for k pt number= 25 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4666 nband= 8 for k pt number= 26 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4659 nband= 8 for k pt number= 27 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4657 nband= 8 for k pt number= 28 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4651 nband= 8 for k pt number= 29 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4665 nband= 8 for k pt number= 30 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4685 nband= 8 for k pt number= 31 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4697 nband= 8 for k pt number= 32 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 leave_test : synchronization done... wfsinp: loop on k-points and spins done in parallel pareigocc : MPI_ALLREDUCE -P-0000 leave_test : synchronization done... wfsinp: loop on k-points done in parallel -P-0000 leave_test : synchronization done... newkpt: loop on k-points done in parallel pareigocc : MPI_ALLREDUCE getmpw: optimal value of mpw= 4697 -P-0000 leave_test : synchronization done... kpgio: loop on k-points done in parallel -P-0000 -P-0000 ================================================================================ -P-0000 -P-0000 - hdr_check: checking restart file header for consistency - -P-0000 -P-0000 -P-0000 current calculation restart file -P-0000 ------------------- ------------ -P-0000 -P-0000 calculation expects a wf_planewave | input file contains a wf_planewave -P-0000 . ABINIT code version 5.4.4 | ABINIT code version 5.4.4 -P-0000 . date 20081122 bantot 4096 natom 4 | date 20081122 bantot 4096 natom 4 -P-0000 nkpt 512 nsym 24 ngfft 32, 32, 90 | nkpt 512 nsym 24 ngfft 32, 32, 90 -P-0000 ntypat 1 ecut_eff 55.1250000 | ntypat 1 ecut_eff 55.1250000 -P-0000 usepaw 0 | usepaw 0 -P-0000 usewvl 0 | usewvl 0 -P-0000 rprimd: | rprimd: -P-0000 4.6306156 0.0000000 0.0000000 | 4.6306156 0.0000000 0.0000000 -P-0000 -2.3153078 4.0102307 0.0000000 | -2.3153078 4.0102307 0.0000000 -P-0000 0.0000000 0.0000000 12.8501377 | 0.0000000 0.0000000 12.8501377 -P-0000 nband: | nband: -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 -P-0000 symafm: | symafm: -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 symrel: | symrel: -P-0000 1 0 0 0 1 0 0 0 1 | 1 0 0 0 1 0 0 0 1 -P-0000 -1 0 0 0 -1 0 0 0 -1 | -1 0 0 0 -1 0 0 0 -1 -P-0000 0 1 0 1 0 0 0 0 1 | 0 1 0 1 0 0 0 0 1 -P-0000 0 -1 0 -1 0 0 0 0 -1 | 0 -1 0 -1 0 0 0 0 -1 -P-0000 1 1 0 -1 0 0 0 0 1 | 1 1 0 -1 0 0 0 0 1 -P-0000 -1 -1 0 1 0 0 0 0 -1 | -1 -1 0 1 0 0 0 0 -1 -P-0000 -1 0 0 1 1 0 0 0 1 | -1 0 0 1 1 0 0 0 1 -P-0000 1 0 0 -1 -1 0 0 0 -1 | 1 0 0 -1 -1 0 0 0 -1 -P-0000 0 1 0 -1 -1 0 0 0 1 | 0 1 0 -1 -1 0 0 0 1 -P-0000 0 -1 0 1 1 0 0 0 -1 | 0 -1 0 1 1 0 0 0 -1 -P-0000 -1 -1 0 0 1 0 0 0 1 | -1 -1 0 0 1 0 0 0 1 -P-0000 1 1 0 0 -1 0 0 0 -1 | 1 1 0 0 -1 0 0 0 -1 -P-0000 -1 0 0 0 -1 0 0 0 1 | -1 0 0 0 -1 0 0 0 1 -P-0000 1 0 0 0 1 0 0 0 -1 | 1 0 0 0 1 0 0 0 -1 -P-0000 0 -1 0 -1 0 0 0 0 1 | 0 -1 0 -1 0 0 0 0 1 -P-0000 0 1 0 1 0 0 0 0 -1 | 0 1 0 1 0 0 0 0 -1 -P-0000 -1 -1 0 1 0 0 0 0 1 | -1 -1 0 1 0 0 0 0 1 -P-0000 1 1 0 -1 0 0 0 0 -1 | 1 1 0 -1 0 0 0 0 -1 -P-0000 1 0 0 -1 -1 0 0 0 1 | 1 0 0 -1 -1 0 0 0 1 -P-0000 -1 0 0 1 1 0 0 0 -1 | -1 0 0 1 1 0 0 0 -1 -P-0000 0 -1 0 1 1 0 0 0 1 | 0 -1 0 1 1 0 0 0 1 -P-0000 0 1 0 -1 -1 0 0 0 -1 | 0 1 0 -1 -1 0 0 0 -1 -P-0000 1 1 0 0 -1 0 0 0 1 | 1 1 0 0 -1 0 0 0 1 -P-0000 -1 -1 0 0 1 0 0 0 -1 | -1 -1 0 0 1 0 0 0 -1 -P-0000 typat: | typat: -P-0000 1 1 1 1 | 1 1 1 1 -P-0000 so_psp : | so_psp : -P-0000 1 | 1 -P-0000 istwfk: | istwfk: -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 -P-0000 kpt: | kpt: -P-0000 0.0000000 0.0000000 0.1250000 | 0.0000000 0.0000000 0.1250000 -P-0000 0.0625000 0.0000000 0.1250000 | 0.0625000 0.0000000 0.1250000 -P-0000 0.1250000 0.0000000 0.1250000 | 0.1250000 0.0000000 0.1250000 -P-0000 0.1875000 0.0000000 0.1250000 | 0.1875000 0.0000000 0.1250000 -P-0000 0.2500000 0.0000000 0.1250000 | 0.2500000 0.0000000 0.1250000 -P-0000 wtk: | wtk: -P-0000 0.002 0.002 0.002 0.002 0.002 | 0.002 0.002 0.002 0.002 0.002 -P-0000 occ: | occ: -P-0000 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 | 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 -P-0000 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 | 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 -P-0000 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 | 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 -P-0000 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 | 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 -P-0000 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 | 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 -P-0000 tnons: | tnons: -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 znucl: | znucl: -P-0000 6.00 | 6.00 -P-0000 pseudopotential atom type 1: | pseudopotential atom type 1: -P-0000 pspso 0 pspxc 1 | pspso 0 pspxc 1 -P-0000 pspdat 940714 pspcod 1 zion 4.0 | pspdat 940714 pspcod 1 zion 4.0 -P-0000 xred: | xred: -P-0000 0.0000000 0.0000000 0.2500000 | 0.0000000 0.0000000 0.2500000 -P-0000 0.3333333 0.6666667 0.2500000 | 0.3333333 0.6666667 0.2500000 -P-0000 0.0000000 0.0000000 0.7500000 | 0.0000000 0.0000000 0.7500000 -P-0000 0.6666667 0.3333333 0.7500000 | 0.6666667 0.3333333 0.7500000 -P-0000 hdr_check: Wavefunction file is OK for direct restart of calculation -P-0000 ================================================================================ wfsinp : enter -P-0000 initwf : disk file gives npw= 4693 nband= 8 for k pt number= 1 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4697 nband= 8 for k pt number= 2 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4675 nband= 8 for k pt number= 3 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4665 nband= 8 for k pt number= 4 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4661 nband= 8 for k pt number= 5 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4655 nband= 8 for k pt number= 6 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4663 nband= 8 for k pt number= 7 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4674 nband= 8 for k pt number= 8 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4676 nband= 8 for k pt number= 9 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4674 nband= 8 for k pt number= 10 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4663 nband= 8 for k pt number= 11 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4655 nband= 8 for k pt number= 12 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4661 nband= 8 for k pt number= 13 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4665 nband= 8 for k pt number= 14 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4675 nband= 8 for k pt number= 15 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4697 nband= 8 for k pt number= 16 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4697 nband= 8 for k pt number= 17 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4685 nband= 8 for k pt number= 18 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4665 nband= 8 for k pt number= 19 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4651 nband= 8 for k pt number= 20 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4657 nband= 8 for k pt number= 21 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4659 nband= 8 for k pt number= 22 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4666 nband= 8 for k pt number= 23 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4673 nband= 8 for k pt number= 24 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4673 nband= 8 for k pt number= 25 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4666 nband= 8 for k pt number= 26 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4659 nband= 8 for k pt number= 27 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4657 nband= 8 for k pt number= 28 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4651 nband= 8 for k pt number= 29 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4665 nband= 8 for k pt number= 30 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4685 nband= 8 for k pt number= 31 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4697 nband= 8 for k pt number= 32 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 leave_test : synchronization done... wfsinp: loop on k-points and spins done in parallel pareigocc : MPI_ALLREDUCE -P-0000 leave_test : synchronization done... wfsinp: loop on k-points done in parallel -P-0000 leave_test : synchronization done... newkpt: loop on k-points done in parallel pareigocc : MPI_ALLREDUCE loper3 : eigenq array Initialisation of the first-order wave-functions : ireadwf= 0 -P-0000 wfconv : 8 bands set=0 with npw= 4693, for ikpt= 1 -P-0000 wfconv : 8 bands set=0 with npw= 4697, for ikpt= 2 -P-0000 wfconv : 8 bands set=0 with npw= 4675, for ikpt= 3 -P-0000 wfconv : 8 bands set=0 with npw= 4665, for ikpt= 4 -P-0000 wfconv : 8 bands set=0 with npw= 4661, for ikpt= 5 -P-0000 wfconv : 8 bands set=0 with npw= 4655, for ikpt= 6 -P-0000 wfconv : 8 bands set=0 with npw= 4663, for ikpt= 7 -P-0000 wfconv : 8 bands set=0 with npw= 4674, for ikpt= 8 -P-0000 wfconv : 8 bands set=0 with npw= 4676, for ikpt= 9 -P-0000 wfconv : 8 bands set=0 with npw= 4674, for ikpt= 10 -P-0000 wfconv : 8 bands set=0 with npw= 4663, for ikpt= 11 -P-0000 wfconv : 8 bands set=0 with npw= 4655, for ikpt= 12 -P-0000 wfconv : 8 bands set=0 with npw= 4661, for ikpt= 13 -P-0000 wfconv : 8 bands set=0 with npw= 4665, for ikpt= 14 -P-0000 wfconv : 8 bands set=0 with npw= 4675, for ikpt= 15 -P-0000 wfconv : 8 bands set=0 with npw= 4697, for ikpt= 16 -P-0000 wfconv : 8 bands set=0 with npw= 4697, for ikpt= 17 -P-0000 wfconv : 8 bands set=0 with npw= 4685, for ikpt= 18 -P-0000 wfconv : 8 bands set=0 with npw= 4665, for ikpt= 19 -P-0000 wfconv : 8 bands set=0 with npw= 4651, for ikpt= 20 -P-0000 wfconv : 8 bands set=0 with npw= 4657, for ikpt= 21 -P-0000 wfconv : 8 bands set=0 with npw= 4659, for ikpt= 22 -P-0000 wfconv : 8 bands set=0 with npw= 4666, for ikpt= 23 -P-0000 wfconv : 8 bands set=0 with npw= 4673, for ikpt= 24 -P-0000 wfconv : 8 bands set=0 with npw= 4673, for ikpt= 25 -P-0000 wfconv : 8 bands set=0 with npw= 4666, for ikpt= 26 -P-0000 wfconv : 8 bands set=0 with npw= 4659, for ikpt= 27 -P-0000 wfconv : 8 bands set=0 with npw= 4657, for ikpt= 28 -P-0000 wfconv : 8 bands set=0 with npw= 4651, for ikpt= 29 -P-0000 wfconv : 8 bands set=0 with npw= 4665, for ikpt= 30 -P-0000 wfconv : 8 bands set=0 with npw= 4685, for ikpt= 31 -P-0000 wfconv : 8 bands set=0 with npw= 4697, for ikpt= 32 -P-0000 leave_test : synchronization done... newkpt: loop on k-points done in parallel pareigocc : MPI_ALLREDUCE -loper3 : read the ddk wavefunctions from file: graphite_Ramano_DS3_1WF15 iter 2DEtotal(Ha) deltaE(Ha) residm vres2 getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 32 32 90 ecut(hartree)= 50.000 => boxcut(ratio)= 2.17101 scfcv3, nstep= 100 ITER STEP NUMBER 1 -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes -ETOT 1 -7.3352576228553 -7.335E+00 4.009E+00 1.366E+04 Simple mixing update: residual square of the potential : 1160.888096661946 scfcv3: in loop continue ITER STEP NUMBER 2 -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 2 -8.8959684797638 -1.561E+00 2.416E-02 2.650E+03 Pulay update with 1 previous iterations: mixing of old trial potential : alpha(m:m-4)= 1.75 -0.755 scfcv3: in loop continue ITER STEP NUMBER 3 -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 3 -9.2022570081947 -3.063E-01 5.958E-02 2.597E+01 Pulay update with 2 previous iterations: mixing of old trial potential : alpha(m:m-4)= 2.20 -2.02 0.825 scfcv3: in loop continue ITER STEP NUMBER 4 -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 4 -9.2055633509477 -3.306E-03 2.254E-04 6.643E-01 Pulay update with 3 previous iterations: mixing of old trial potential : alpha(m:m-4)= 1.76 -1.63 1.45 -0.577 scfcv3: in loop continue ITER STEP NUMBER 5 -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 5 -9.2056905198314 -1.272E-04 2.261E-04 3.042E-01 Pulay update with 4 previous iterations: mixing of old trial potential : alpha(m:m-4)= 1.40 -0.436 0.534E-01 -0.199E-01 -0.158E-02 scfcv3: in loop continue ITER STEP NUMBER 6 -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 6 -9.2057370437388 -4.652E-05 5.776E-06 6.748E-04 Pulay update with 5 previous iterations: mixing of old trial potential : alpha(m:m-4)= 1.91 -1.27 0.386 -0.483E-01 0.196E-01 scfcv3: in loop continue ITER STEP NUMBER 7 -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 7 -9.2057382904836 -1.247E-06 3.629E-06 5.590E-04 Pulay update with 6 previous iterations: mixing of old trial potential : alpha(m:m-4)= 1.28 -0.368 0.119 -0.328E-01 0.549E-02 scfcv3: in loop continue ITER STEP NUMBER 8 -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 8 -9.2057385577113 -2.672E-07 1.957E-07 4.245E-06 Pulay update with 7 previous iterations: mixing of old trial potential : alpha(m:m-4)= 2.03 -1.24 0.223 -0.122E-01 -0.364E-02 scfcv3: in loop continue ITER STEP NUMBER 9 -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 9 -9.2057385888999 -3.119E-08 1.241E-07 2.852E-06 Pulay update with 7 previous iterations: mixing of old trial potential : alpha(m:m-4)= 1.11 -0.436E-01 -0.832E-01 0.326E-01 -0.152E-01 scfcv3: in loop continue ITER STEP NUMBER 10 -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 10 -9.2057385946080 -5.708E-09 6.819E-09 4.088E-08 Pulay update with 7 previous iterations: mixing of old trial potential : alpha(m:m-4)= 2.02 -1.06 -0.445E-01 0.106 -0.213E-01 scfcv3: in loop continue ITER STEP NUMBER 11 -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 11 -9.2057385955296 -9.216E-10 4.218E-09 2.137E-09 Pulay update with 7 previous iterations: mixing of old trial potential : alpha(m:m-4)= 0.950 0.905E-01 -0.684E-01 0.435E-01 -0.196E-01 scfcv3: in loop continue ITER STEP NUMBER 12 -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 12 -9.2057385956901 -1.605E-10 2.339E-10 8.770E-10 Pulay update with 7 previous iterations: mixing of old trial potential : alpha(m:m-4)= 1.53 -0.457 -0.686E-01 0.550E-02 -0.478E-02 scfcv3: in loop continue ITER STEP NUMBER 13 -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 13 -9.2057385957186 -2.848E-11 1.455E-10 2.408E-10 Pulay update with 7 previous iterations: mixing of old trial potential : alpha(m:m-4)= 1.23 -0.623E-01 -0.186 0.279E-01 -0.962E-02 scfcv3: in loop continue ITER STEP NUMBER 14 -P-0000 leave_test : synchronization done... vtorho3: loop on k-points and spins done in parallel vtorho3 : MPI_ALLREDUCE, buffer of size 1294392 bytes ETOT 14 -9.2057385957235 -4.952E-12 8.079E-12 7.981E-14 At SCF step 14 vres2 = 7.98E-14 < tolvrs= 1.00E-12 =>converged. scfcv3: after loop after this 3 -open ddk wf file :graphite_Ramano_DS3_1WF13 -open ddk wf file :graphite_Ramano_DS3_1WF14 -open ddk wf file :graphite_Ramano_DS3_1WF15 -P-0000 leave_test : synchronization done... nstdy3: loop on k-points and spins done in parallel ioarr: writing density data ioarr: file name is graphite_Ramano_DS4_DEN18 ioarr: data written to disk file graphite_Ramano_DS4_DEN18 -P-0000 leave_test : synchronization done... ================================================================================ ----iterations are completed or convergence reached---- outwf : write wavefunction to file graphite_Ramano_DS4_1WF18 -P-0000 leave_test : synchronization done... Seven components of 2nd-order total energy (hartree) are 1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions kin0= 5.87561962E+01 eigvalue= -7.89866077E+00 local= -4.33633017E+01 4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs dotwf= -1.84114758E+01 Hartree= 1.64718275E+00 xc= -5.87444167E-01 7,8,9: eventually, occupation + non-local contributions edocc= 0.00000000E+00 enl0= 6.51764831E-01 enl1= 0.00000000E+00 1-9 gives the relaxation energy (to be shifted if some occ is /=2.0) erelax= -9.20573860E+00 No Ewald or frozen-wf contrib.: the relaxation energy is the total one 2DEtotal= -0.9205738596E+01 Ha. Also 2DEtotal= -0.250500892535E+03 eV ( non-var. 2DEtotal : -9.2057378935E+00 Ha) loper3 : exiting ================================================================================ ---- first-order wavefunction calculations are completed ---- ==> Compute Derivative Database <== gath3 : enter dyout3 : exit phonon wavelength (reduced coordinates) , norm, and energies in hartree 0.00 0.00 0.00 1.00 -4.476102E-07 -4.475932E-07 9.292838E-07 1.792705E-04 1.792705E-04 4.391178E-04 4.026696E-03 4.043842E-03 7.265074E-03 7.265074E-03 7.290513E-03 7.290513E-03 phonon wavelength (reduced coordinates) , norm, and energies in hartree 1.00 0.00 0.00 0.00 -4.476095E-07 9.292838E-07 9.959541E-06 1.792705E-04 1.792705E-04 4.391178E-04 4.026696E-03 4.043842E-03 7.265074E-03 7.265074E-03 7.290513E-03 7.292683E-03 phonon wavelength (reduced coordinates) , norm, and energies in hartree 0.00 1.00 0.00 0.00 -4.475939E-07 9.292838E-07 9.959540E-06 1.792705E-04 1.792705E-04 4.391178E-04 4.026696E-03 4.043842E-03 7.265074E-03 7.265074E-03 7.290513E-03 7.292683E-03 phonon wavelength (reduced coordinates) , norm, and energies in hartree 0.00 0.00 1.00 0.00 -4.476102E-07 -4.475932E-07 9.292851E-07 1.792705E-04 1.792705E-04 4.391178E-04 4.026696E-03 4.045142E-03 7.265074E-03 7.265074E-03 7.290513E-03 7.290513E-03 respfn : exiting driver : after respfn driver : 0 driver : 1 driver : 2 -P-0000 -P-0000 ================================================================================ -P-0000 == DATASET 5 ================================================================== -P-0000 dtsetcopy : copying area algalch the actual size () of the index () differs from its standard size () dtsetcopy : copying area kberry the actual size () of the index () differs from its standard size () dtsetcopy : copying area nband the actual size () of the index () differs from its standard size () dtsetcopy : allocated densty= T dtsetcopy : copying area mixalch the actual size () of the index () differs from its standard size () dtsetcopy : copying area mixalch the actual size () of the index () differs from its standard size () dtsetcopy : copying area occ_orig the actual size () of the index () differs from its standard size () dtsetcopy : copying area shiftk the actual size () of the index () differs from its standard size () mkfilename : getwfk/=0, take file _WFK from output of DATASET 2. mkfilename : getden/=0, take file _DEN from output of DATASET 1. mkfilename : get1den/=0, take file _DEN from output of DATASET 4. getdim_nloc : deduce lmnmax = 1, lnmax = 1, lmnmaxso= 1, lnmaxso= 1. distrb2: enter mpi_enreg%parareel= 0 mpi_enreg%paralbd= 0 mpi_enreg%paral_compil_respfn= 0 distrb2: exit symatm: atom number 1 is reached starting at atom 1 3 3 1 3 1 1 3 1 3 3 1 3 1 1 3 1 3 3 1 3 1 1 3 symatm: atom number 2 is reached starting at atom 2 4 4 2 4 2 2 4 2 4 4 2 4 2 2 4 2 4 4 2 4 2 2 4 symatm: atom number 3 is reached starting at atom 3 1 1 3 1 3 3 1 3 1 1 3 1 3 3 1 3 1 1 3 1 3 3 1 symatm: atom number 4 is reached starting at atom 4 2 2 4 2 4 4 2 4 2 2 4 2 4 4 2 4 2 2 4 2 4 4 2 Unit cell volume ucvol= 2.3862496E+02 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 1.20000000E+02 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 32 32 90 ecut(hartree)= 55.125 => boxcut(ratio)= 2.06763 -P-0000 leave_test : synchronization done... kpgio: loop on k-points done in parallel getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 32 32 90 ecut(hartree)= 50.000 => boxcut(ratio)= 2.17101 -P-0000 -P-0000 ================================================================================ -P-0000 -P-0000 - hdr_check: checking restart file header for consistency - -P-0000 -P-0000 -P-0000 current calculation restart file -P-0000 ------------------- ------------ -P-0000 -P-0000 calculation expects a wf_planewave | input file contains a wf_planewave -P-0000 . ABINIT code version 5.4.4 | ABINIT code version 5.4.4 -P-0000 . date 20081122 bantot 4096 natom 4 | date 20081122 bantot 4096 natom 4 -P-0000 nkpt 512 nsym 24 ngfft 32, 32, 90 | nkpt 512 nsym 24 ngfft 32, 32, 90 -P-0000 ntypat 1 ecut_eff 55.1250000 | ntypat 1 ecut_eff 55.1250000 -P-0000 usepaw 0 | usepaw 0 -P-0000 usewvl 0 | usewvl 0 -P-0000 rprimd: | rprimd: -P-0000 4.6306156 0.0000000 0.0000000 | 4.6306156 0.0000000 0.0000000 -P-0000 -2.3153078 4.0102307 0.0000000 | -2.3153078 4.0102307 0.0000000 -P-0000 0.0000000 0.0000000 12.8501377 | 0.0000000 0.0000000 12.8501377 -P-0000 nband: | nband: -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 8 -P-0000 8 8 8 8 8 8 8 8 | 8 8 8 8 8 8 8 8 -P-0000 symafm: | symafm: -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 symrel: | symrel: -P-0000 1 0 0 0 1 0 0 0 1 | 1 0 0 0 1 0 0 0 1 -P-0000 -1 0 0 0 -1 0 0 0 -1 | -1 0 0 0 -1 0 0 0 -1 -P-0000 0 1 0 1 0 0 0 0 1 | 0 1 0 1 0 0 0 0 1 -P-0000 0 -1 0 -1 0 0 0 0 -1 | 0 -1 0 -1 0 0 0 0 -1 -P-0000 1 1 0 -1 0 0 0 0 1 | 1 1 0 -1 0 0 0 0 1 -P-0000 -1 -1 0 1 0 0 0 0 -1 | -1 -1 0 1 0 0 0 0 -1 -P-0000 -1 0 0 1 1 0 0 0 1 | -1 0 0 1 1 0 0 0 1 -P-0000 1 0 0 -1 -1 0 0 0 -1 | 1 0 0 -1 -1 0 0 0 -1 -P-0000 0 1 0 -1 -1 0 0 0 1 | 0 1 0 -1 -1 0 0 0 1 -P-0000 0 -1 0 1 1 0 0 0 -1 | 0 -1 0 1 1 0 0 0 -1 -P-0000 -1 -1 0 0 1 0 0 0 1 | -1 -1 0 0 1 0 0 0 1 -P-0000 1 1 0 0 -1 0 0 0 -1 | 1 1 0 0 -1 0 0 0 -1 -P-0000 -1 0 0 0 -1 0 0 0 1 | -1 0 0 0 -1 0 0 0 1 -P-0000 1 0 0 0 1 0 0 0 -1 | 1 0 0 0 1 0 0 0 -1 -P-0000 0 -1 0 -1 0 0 0 0 1 | 0 -1 0 -1 0 0 0 0 1 -P-0000 0 1 0 1 0 0 0 0 -1 | 0 1 0 1 0 0 0 0 -1 -P-0000 -1 -1 0 1 0 0 0 0 1 | -1 -1 0 1 0 0 0 0 1 -P-0000 1 1 0 -1 0 0 0 0 -1 | 1 1 0 -1 0 0 0 0 -1 -P-0000 1 0 0 -1 -1 0 0 0 1 | 1 0 0 -1 -1 0 0 0 1 -P-0000 -1 0 0 1 1 0 0 0 -1 | -1 0 0 1 1 0 0 0 -1 -P-0000 0 -1 0 1 1 0 0 0 1 | 0 -1 0 1 1 0 0 0 1 -P-0000 0 1 0 -1 -1 0 0 0 -1 | 0 1 0 -1 -1 0 0 0 -1 -P-0000 1 1 0 0 -1 0 0 0 1 | 1 1 0 0 -1 0 0 0 1 -P-0000 -1 -1 0 0 1 0 0 0 -1 | -1 -1 0 0 1 0 0 0 -1 -P-0000 typat: | typat: -P-0000 1 1 1 1 | 1 1 1 1 -P-0000 so_psp : | so_psp : -P-0000 1 | 1 -P-0000 istwfk: | istwfk: -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 -P-0000 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 -P-0000 kpt: | kpt: -P-0000 0.0000000 0.0000000 0.1250000 | 0.0000000 0.0000000 0.1250000 -P-0000 0.0625000 0.0000000 0.1250000 | 0.0625000 0.0000000 0.1250000 -P-0000 0.1250000 0.0000000 0.1250000 | 0.1250000 0.0000000 0.1250000 -P-0000 0.1875000 0.0000000 0.1250000 | 0.1875000 0.0000000 0.1250000 -P-0000 0.2500000 0.0000000 0.1250000 | 0.2500000 0.0000000 0.1250000 -P-0000 wtk: | wtk: -P-0000 0.002 0.002 0.002 0.002 0.002 | 0.002 0.002 0.002 0.002 0.002 -P-0000 occ: | occ: -P-0000 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 | 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 -P-0000 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 | 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 -P-0000 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 | 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 -P-0000 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 | 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 -P-0000 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 | 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 -P-0000 tnons: | tnons: -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -P-0000 znucl: | znucl: -P-0000 6.00 | 6.00 -P-0000 pseudopotential atom type 1: | pseudopotential atom type 1: -P-0000 pspso 0 pspxc 1 | pspso 0 pspxc 1 -P-0000 pspdat 940714 pspcod 1 zion 4.0 | pspdat 940714 pspcod 1 zion 4.0 -P-0000 xred: | xred: -P-0000 0.0000000 0.0000000 0.2500000 | 0.0000000 0.0000000 0.2500000 -P-0000 0.3333333 0.6666667 0.2500000 | 0.3333333 0.6666667 0.2500000 -P-0000 0.0000000 0.0000000 0.7500000 | 0.0000000 0.0000000 0.7500000 -P-0000 0.6666667 0.3333333 0.7500000 | 0.6666667 0.3333333 0.7500000 -P-0000 hdr_check: Wavefunction file is OK for direct restart of calculation -P-0000 ================================================================================ wfsinp : enter -P-0000 initwf : disk file gives npw= 4693 nband= 8 for k pt number= 1 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4697 nband= 8 for k pt number= 2 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4675 nband= 8 for k pt number= 3 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4665 nband= 8 for k pt number= 4 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4661 nband= 8 for k pt number= 5 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4655 nband= 8 for k pt number= 6 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4663 nband= 8 for k pt number= 7 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4674 nband= 8 for k pt number= 8 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4676 nband= 8 for k pt number= 9 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4674 nband= 8 for k pt number= 10 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4663 nband= 8 for k pt number= 11 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4655 nband= 8 for k pt number= 12 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4661 nband= 8 for k pt number= 13 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4665 nband= 8 for k pt number= 14 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4675 nband= 8 for k pt number= 15 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4697 nband= 8 for k pt number= 16 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4697 nband= 8 for k pt number= 17 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4685 nband= 8 for k pt number= 18 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4665 nband= 8 for k pt number= 19 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4651 nband= 8 for k pt number= 20 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4657 nband= 8 for k pt number= 21 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4659 nband= 8 for k pt number= 22 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4666 nband= 8 for k pt number= 23 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4673 nband= 8 for k pt number= 24 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4673 nband= 8 for k pt number= 25 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4666 nband= 8 for k pt number= 26 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4659 nband= 8 for k pt number= 27 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4657 nband= 8 for k pt number= 28 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4651 nband= 8 for k pt number= 29 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4665 nband= 8 for k pt number= 30 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4685 nband= 8 for k pt number= 31 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 initwf : disk file gives npw= 4697 nband= 8 for k pt number= 32 -P-0000 initwf : 8 bands have been initialized from disk -P-0000 leave_test : synchronization done... wfsinp: loop on k-points and spins done in parallel pareigocc : MPI_ALLREDUCE -P-0000 leave_test : synchronization done... wfsinp: loop on k-points done in parallel -P-0000 leave_test : synchronization done... newkpt: loop on k-points done in parallel pareigocc : MPI_ALLREDUCE ioarr: reading density data ioarr: file name is graphite_Ramano_DS1_DEN ================================================================================ - hdr_check: checking restart file header for consistency - current calculation restart file ------------------- ------------ calculation expects a density | input file contains a density . ABINIT code version 5.4.4 | ABINIT code version 5.4.4 . date 20081122 bantot 4096 natom 4 | date 20081122 bantot 720 natom 4 nkpt 512 nsym 24 ngfft 32, 32, 90 | nkpt 60 nsym 24 ngfft 32, 32, 90 ntypat 1 ecut_eff 55.1250000 | ntypat 1 ecut_eff 55.1250000 usepaw 0 | usepaw 0 usewvl 0 | usewvl 0 rprimd: | rprimd: 4.6306156 0.0000000 0.0000000 | 4.6306156 0.0000000 0.0000000 -2.3153078 4.0102307 0.0000000 | -2.3153078 4.0102307 0.0000000 0.0000000 0.0000000 12.8501377 | 0.0000000 0.0000000 12.8501377 symafm: | symafm: 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 symrel: | symrel: 1 0 0 0 1 0 0 0 1 | 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1 | -1 0 0 0 -1 0 0 0 -1 0 1 0 1 0 0 0 0 1 | 0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1 | 0 -1 0 -1 0 0 0 0 -1 1 1 0 -1 0 0 0 0 1 | 1 1 0 -1 0 0 0 0 1 -1 -1 0 1 0 0 0 0 -1 | -1 -1 0 1 0 0 0 0 -1 -1 0 0 1 1 0 0 0 1 | -1 0 0 1 1 0 0 0 1 1 0 0 -1 -1 0 0 0 -1 | 1 0 0 -1 -1 0 0 0 -1 0 1 0 -1 -1 0 0 0 1 | 0 1 0 -1 -1 0 0 0 1 0 -1 0 1 1 0 0 0 -1 | 0 -1 0 1 1 0 0 0 -1 -1 -1 0 0 1 0 0 0 1 | -1 -1 0 0 1 0 0 0 1 1 1 0 0 -1 0 0 0 -1 | 1 1 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 1 | -1 0 0 0 -1 0 0 0 1 1 0 0 0 1 0 0 0 -1 | 1 0 0 0 1 0 0 0 -1 0 -1 0 -1 0 0 0 0 1 | 0 -1 0 -1 0 0 0 0 1 0 1 0 1 0 0 0 0 -1 | 0 1 0 1 0 0 0 0 -1 -1 -1 0 1 0 0 0 0 1 | -1 -1 0 1 0 0 0 0 1 1 1 0 -1 0 0 0 0 -1 | 1 1 0 -1 0 0 0 0 -1 1 0 0 -1 -1 0 0 0 1 | 1 0 0 -1 -1 0 0 0 1 -1 0 0 1 1 0 0 0 -1 | -1 0 0 1 1 0 0 0 -1 0 -1 0 1 1 0 0 0 1 | 0 -1 0 1 1 0 0 0 1 0 1 0 -1 -1 0 0 0 -1 | 0 1 0 -1 -1 0 0 0 -1 1 1 0 0 -1 0 0 0 1 | 1 1 0 0 -1 0 0 0 1 -1 -1 0 0 1 0 0 0 -1 | -1 -1 0 0 1 0 0 0 -1 typat: | typat: 1 1 1 1 | 1 1 1 1 so_psp : | so_psp : 1 | 1 tnons: | tnons: 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 znucl: | znucl: 6.00 | 6.00 pseudopotential atom type 1: | pseudopotential atom type 1: pspso 0 pspxc 1 | pspso 0 pspxc 1 pspdat 940714 pspcod 1 zion 4.0 | pspdat 940714 pspcod 1 zion 4.0 xred: | xred: 0.0000000 0.0000000 0.2500000 | 0.0000000 0.0000000 0.2500000 0.3333333 0.6666667 0.2500000 | 0.3333333 0.6666667 0.2500000 0.0000000 0.0000000 0.7500000 | 0.0000000 0.0000000 0.7500000 0.6666667 0.3333333 0.7500000 | 0.6666667 0.3333333 0.7500000 hdr_check: Density/Potential file is OK for restart of calculation ================================================================================ ioarr: data read from disk file graphite_Ramano_DS1_DEN getkgrid : length of smallest supercell vector (bohr)= 5.140055E+01 Simple Lattice Grid nonlinear : nkpt, nkpt3 = 512 1024 getkgrid : length of smallest supercell vector (bohr)= 5.140055E+01 Simple Lattice Grid ishell, dist = 1 2.4289653138222715E-004 ishell = 1 nneigh = 6 1.5625000000000027E-002 : 21.44260069789714 1.5625000000000027E-002 : 21.44260069789714 0.000000000000000 : 165.1260376239475 -7.8125000000000133E-003 : -10.72130034894857 0.000000000000000 : 0.000000000000000 0.000000000000000 : 0.000000000000000 1 6 1 27266.60830138533 ishell, dist = 2 3.7849875706661957E-004 ishell = 2 nneigh = 8 1.5625000000000027E-002 0.000000000000000 : 21.44260069789714 1.5625000000000027E-002 0.000000000000000 : 21.44260069789714 0.000000000000000 0.1250000000000000 : 165.1260376239475 -7.8125000000000133E-003 0.000000000000000 : -10.72130034894857 0.000000000000000 0.000000000000000 : 0.000000000000000 0.000000000000000 0.000000000000000 : 0.000000000000000 2 8 2 3.1554436208840468E-030 Neighbors 6 2 Weights 1372.326444665415 1321.008300991580 1372.326444665415 1372.326444665415 1372.326444665415 1372.326444665415 1372.326444665415 1372.326444665415 1321.008300991580 1321.008300991580 getshell : finite difference formula of Marzari and Vanderbilt (see Marzari and Vanderbilt, PRB 56, 12847 (1997), Appendix B) number of first neighbours : 6 weight : 1372.3264447 number of second neighbours : 2 weight : 1321.0083010 -P-0000 leave_test : synchronization done... kpgio: loop on k-points done in parallel -P-0000 leave_test : synchronization done... kpgio: loop on k-points done in parallel -P-0000 leave_test : synchronization done... kpgio: loop on k-points done in parallel -P-0000 leave_test : synchronization done... kpgio: loop on k-points done in parallel -P-0000 leave_test : synchronization done... kpgio: loop on k-points done in parallel -P-0000 leave_test : synchronization done... kpgio: loop on k-points done in parallel -P-0000 leave_test : synchronization done... kpgio: loop on k-points done in parallel -P-0000 leave_test : synchronization done... kpgio: loop on k-points done in parallel -P-0000 -P-0000 ================================================================================ -P-0000 -P-0000 - hdr_check: checking restart file header for consistency - -P-0000 -P-0000 -P-0000 current calculation restart file -P-0000 ------------------- ------------ -P-0000 -P-0000 calculation expects a wf_planewave | input file contains a wf_planewave -P-0000 . ABINIT code version 5.4.4 | ABINIT code version 5.4.4 -P-0000 -P-0000 hdr_check: BUG - -P-0000 input fform= 2 differs from disk file fform= 0. -P-0000 -P-0000 leave_new : decision taken to exit ... -P-0000 leave_new : synchronization done... -P-0000 leave_new : exiting...