ABINIT Give name for formatted input file: 1init.in Give name for formatted output file: 1init.out Give root name for generic input files: 1initi Give root name for generic output files: 1inito Give root name for generic temporary files: 1init -P-0000 leave_test : synchronization done... -P-0002 leave_test : synchronization done... -P-0003 leave_test : synchronization done... -P-0004 leave_test : synchronization done... -P-0001 leave_test : synchronization done... -P-0005 leave_test : synchronization done... Version 4.6.5 of ABINIT (MPI version, prepared for a P6/Linux computer) Copyright (C) 1998-2005 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/Infos/copyright 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/Infos/contributors. Please read ~ABINIT/Infos/acknowledgments.html for suggested acknowledgments of the ABINIT effort. For more information, see http://www.abinit.org . Starting date : Tue 1 Jul 2008. - input file -> 1init.in - output file -> 1init.out - root for input files -> 1initi - root for output files -> 1inito instrng : 91 lines of input have been read iofn2 : Please give name of formatted atomic psp file iofn2 : for atom type 1 , psp file is 57la.pspnc read the values zionpsp= 3.0 , pspcod= 1 , lmax= 3 iofn2 : Please give name of formatted atomic psp file iofn2 : for atom type 2 , psp file is 8o.pspnc read the values zionpsp= 6.0 , pspcod= 1 , lmax= 1 iofn2 : Please give name of formatted atomic psp file iofn2 : for atom type 3 , psp file is 16s.pspnc read the values zionpsp= 6.0 , pspcod= 1 , lmax= 2 iofn2 : deduce mpsang = 4, n1xccc =2501. -P-0000 leave_test : synchronization done... invars1m : enter jdtset= 0 ingeo : use angdeg to generate rprim. ingeo : takes atomic coordinates from input array xangst chkprimit : COMMENT - According to the symmetry finder, the unit cell is not primitive, with multiplicity= 8. This is allowed, as the input variable chkprim is 0. getkgrid : length of smallest supercell vector (bohr)= 3.060600E+01 Simple Lattice Grid symkpt : found identity, with number 1 invars1: mkmem undefined in the input file. Use default mkmem = nkpt invars1: With nkpt_me= 1 and mkmem = 6, 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= 1 and mkqmem = 6, 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= 1 and mk1mem = 6, ground state wf handled in core. Resetting mk1mem to nkpt_me to save memory space. Symmetries : the unit cell is not primitive getkgrid : length of smallest supercell vector (bohr)= 3.060600E+01 Simple Lattice Grid symkpt : found identity, with number 1 inkpts : istwfk preprocessed, gives following first values (max. 6): 2 3 1 1 4 5 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 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 For input ecut= 6.000000E+01 best grid ngfft= 108 108 192 max ecut= 6.144747E+01 getng: value of mgfft= 192 and nfft= 2239488 getng: values of ngfft(4),ngfft(5),ngfft(6) 109 109 192 getmpw: optimal value of mpw= 118123 iofn2 : deduce lmnmax = 15, lnmax = 3, lmnmaxso= 15, lnmaxso= 3. memory : analysis of memory needs ================================================================================ Values of the parameters that define the memory need of the present run intxc = 0 ionmov = 0 iscf = 5 ixc = 1 lmnmax = 3 lnmax = 3 mband = 180 mffmem = 1 P mgfft = 192 mkmem = 1 mpssoang= 4 mpw = 118123 mqgrid = 1201 natom = 40 nfft = 2239488 nkpt = 6 nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1 nsym = 42 n1xccc = 2501 ntypat = 3 occopt = 1 ================================================================================ P This job should need less than 841.537 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : WF disk file : 1946.609 Mbytes ; DEN or POT disk file : 17.088 Mbytes. ================================================================================ Biggest array : cg(disk), with 324.4365 MBytes. -P-0000 leave_test : synchronization done... memana : allocated an array of 324.437 Mbytes, for testing purposes. memana : allocated 841.537 Mbytes, for testing purposes. The job will continue. -outvars: echo values of preprocessed input variables -------- acell 1.5303002160E+01 1.5303002160E+01 2.6225619163E+01 Bohr amu 1.38905500E+02 1.59994000E+01 3.20660000E+01 diemac 1.20000000E+01 ecut 6.00000000E+01 Hartree iatsph0 1 23 37 istwfk 2 3 0 0 4 5 kpt 0.00000000E+00 0.00000000E+00 0.00000000E+00 5.00000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.50000000E-01 5.00000000E-01 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 kptrlen 3.06060043E+01 kptopt 1 kptrlatt 2 0 0 0 2 0 0 0 4 P mkmem 1 natom 40 natsph0 3 nband 180 ngfft 108 108 192 nkpt 6 nstep 120 nsym 42 ntypat 3 occ 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 prtdos 3 prtvol 3 prtwf 0 ratsph 2.45664396E+00 Bohr 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 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 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 -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 -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 -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 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 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 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 -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 tnons 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 0.5000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 0.0000000 0.5000000 0.0000000 0.5000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 0.5000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 0.0000000 0.5000000 0.0000000 0.5000000 0.0000000 0.0000000 0.5000000 0.5000000 0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000 0.0000000 0.5000000 0.0000000 0.0000000 0.5000000 0.5000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 0.5000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 0.0000000 0.5000000 0.0000000 0.5000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 0.5000000 0.5000000 0.5000000 0.5000000 0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000 0.0000000 0.5000000 0.0000000 0.0000000 0.5000000 0.5000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000 0.0000000 0.5000000 0.0000000 0.0000000 0.5000000 0.5000000 0.0000000 0.0000000 toldfe 1.00000000E-06 Hartree typat 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 wtk 0.06250 0.18750 0.12500 0.37500 0.06250 0.18750 xangst 2.0245000100E+00 1.1688456133E+00 1.9379933044E+00 4.0490000400E+00 4.6753824533E+00 8.8769932844E+00 3.9999999733E-08 4.6753824533E+00 8.8769932844E+00 6.0735000100E+00 1.1688456133E+00 8.8769932844E+00 2.0245000100E+00 1.1688456133E+00 8.8769932844E+00 4.0490000400E+00 4.6753824533E+00 1.9379933044E+00 3.9999999309E-08 4.6753824533E+00 1.9379933044E+00 6.0735000100E+00 1.1688456133E+00 1.9379933044E+00 1.9999999901E-08 2.3376912267E+00 5.0010066756E+00 2.0245000500E+00 5.8442280667E+00 1.1940006656E+01 -2.0244999500E+00 5.8442280667E+00 1.1940006656E+01 4.0490000200E+00 2.3376912267E+00 1.1940006656E+01 1.9999999856E-08 2.3376912267E+00 1.1940006656E+01 2.0245000500E+00 5.8442280667E+00 5.0010066756E+00 -2.0244999500E+00 5.8442280667E+00 5.0010066756E+00 4.0490000200E+00 2.3376912267E+00 5.0010066756E+00 2.0245000100E+00 1.1688456133E+00 4.3625492874E+00 4.0490000400E+00 4.6753824533E+00 1.1301549267E+01 3.9999999882E-08 4.6753824533E+00 1.1301549267E+01 6.0735000100E+00 1.1688456133E+00 1.1301549267E+01 2.0245000100E+00 1.1688456133E+00 1.1301549267E+01 4.0490000400E+00 4.6753824533E+00 4.3625492874E+00 3.9999999927E-08 4.6753824533E+00 4.3625492874E+00 6.0735000100E+00 1.1688456133E+00 4.3625492874E+00 2.0000000223E-08 2.3376912267E+00 2.5764506926E+00 2.0245000500E+00 5.8442280667E+00 9.5154506726E+00 -2.0244999500E+00 5.8442280667E+00 9.5154506726E+00 4.0490000200E+00 2.3376912267E+00 9.5154506726E+00 2.0000000178E-08 2.3376912267E+00 9.5154506726E+00 2.0245000500E+00 5.8442280667E+00 2.5764506926E+00 -2.0244999500E+00 5.8442280667E+00 2.5764506926E+00 4.0490000200E+00 2.3376912267E+00 2.5764506926E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 2.0245000300E+00 3.5065368400E+00 6.9389999800E+00 -2.0244999700E+00 3.5065368400E+00 6.9389999800E+00 4.0490000000E+00 0.0000000000E+00 6.9389999800E+00 -5.2180901692E-32 0.0000000000E+00 6.9389999800E+00 2.0245000300E+00 3.5065368400E+00 0.0000000000E+00 -2.0244999700E+00 3.5065368400E+00 0.0000000000E+00 4.0490000000E+00 0.0000000000E+00 0.0000000000E+00 xcart 3.8257505589E+00 2.2087980915E+00 3.6622765774E+00 7.6515011557E+00 8.8351923663E+00 1.6775086121E+01 7.5589044496E-08 8.8351923663E+00 1.6775086121E+01 1.1477251639E+01 2.2087980915E+00 1.6775086121E+01 3.8257505589E+00 2.2087980915E+00 1.6775086121E+01 7.6515011557E+00 8.8351923663E+00 3.6622765774E+00 7.5589043693E-08 8.8351923663E+00 3.6622765774E+00 1.1477251639E+01 2.2087980915E+00 3.6622765774E+00 3.7794522313E-08 4.4175961833E+00 9.4505329661E+00 3.8257506345E+00 1.1043990458E+01 2.2563342510E+01 -3.8257504456E+00 1.1043990458E+01 2.2563342510E+01 7.6515011179E+00 4.4175961833E+00 2.2563342510E+01 3.7794522228E-08 4.4175961833E+00 2.2563342510E+01 3.8257506345E+00 1.1043990458E+01 9.4505329661E+00 -3.8257504456E+00 1.1043990458E+01 9.4505329661E+00 7.6515011179E+00 4.4175961833E+00 9.4505329661E+00 3.8257505589E+00 2.2087980915E+00 8.2440233600E+00 7.6515011557E+00 8.8351923663E+00 2.1356832904E+01 7.5589044777E-08 8.8351923663E+00 2.1356832904E+01 1.1477251639E+01 2.2087980915E+00 2.1356832904E+01 3.8257505589E+00 2.2087980915E+00 2.1356832904E+01 7.6515011557E+00 8.8351923663E+00 8.2440233600E+00 7.5589044862E-08 8.8351923663E+00 8.2440233600E+00 1.1477251639E+01 2.2087980915E+00 8.2440233600E+00 3.7794522921E-08 4.4175961833E+00 4.8687861836E+00 3.8257506345E+00 1.1043990458E+01 1.7981595727E+01 -3.8257504456E+00 1.1043990458E+01 1.7981595727E+01 7.6515011179E+00 4.4175961833E+00 1.7981595727E+01 3.7794522836E-08 4.4175961833E+00 1.7981595727E+01 3.8257506345E+00 1.1043990458E+01 4.8687861836E+00 -3.8257504456E+00 1.1043990458E+01 4.8687861836E+00 7.6515011179E+00 4.4175961833E+00 4.8687861836E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 3.8257505967E+00 6.6263942748E+00 1.3112809544E+01 -3.8257504834E+00 6.6263942748E+00 1.3112809544E+01 7.6515010801E+00 0.0000000000E+00 1.3112809544E+01 -9.8607613153E-32 0.0000000000E+00 1.3112809544E+01 3.8257505967E+00 6.6263942748E+00 0.0000000000E+00 -3.8257504834E+00 6.6263942748E+00 0.0000000000E+00 7.6515010801E+00 0.0000000000E+00 0.0000000000E+00 xred 3.3333333409E-01 1.6666666571E-01 1.3964499960E-01 8.3333333638E-01 6.6666666287E-01 6.3964499816E-01 3.3333333638E-01 6.6666666287E-01 6.3964499816E-01 8.3333333409E-01 1.6666666571E-01 6.3964499816E-01 3.3333333409E-01 1.6666666571E-01 6.3964499816E-01 8.3333333638E-01 6.6666666287E-01 1.3964499960E-01 3.3333333638E-01 6.6666666287E-01 1.3964499960E-01 8.3333333409E-01 1.6666666571E-01 1.3964499960E-01 1.6666666819E-01 3.3333333144E-01 3.6035499896E-01 6.6666667048E-01 8.3333332860E-01 8.6035499752E-01 1.6666667048E-01 8.3333332860E-01 8.6035499752E-01 6.6666666819E-01 3.3333333144E-01 8.6035499752E-01 1.6666666819E-01 3.3333333144E-01 8.6035499752E-01 6.6666667048E-01 8.3333332860E-01 3.6035499896E-01 1.6666667048E-01 8.3333332860E-01 3.6035499896E-01 6.6666666819E-01 3.3333333144E-01 3.6035499896E-01 3.3333333409E-01 1.6666666571E-01 3.1434999909E-01 8.3333333638E-01 6.6666666287E-01 8.1434999765E-01 3.3333333638E-01 6.6666666287E-01 8.1434999765E-01 8.3333333409E-01 1.6666666571E-01 8.1434999765E-01 3.3333333409E-01 1.6666666571E-01 8.1434999765E-01 8.3333333638E-01 6.6666666287E-01 3.1434999909E-01 3.3333333638E-01 6.6666666287E-01 3.1434999909E-01 8.3333333409E-01 1.6666666571E-01 3.1434999909E-01 1.6666666819E-01 3.3333333144E-01 1.8564999947E-01 6.6666667048E-01 8.3333332860E-01 6.8564999803E-01 1.6666667048E-01 8.3333332860E-01 6.8564999803E-01 6.6666666819E-01 3.3333333144E-01 6.8564999803E-01 1.6666666819E-01 3.3333333144E-01 6.8564999803E-01 6.6666667048E-01 8.3333332860E-01 1.8564999947E-01 1.6666667048E-01 8.3333332860E-01 1.8564999947E-01 6.6666666819E-01 3.3333333144E-01 1.8564999947E-01 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 5.0000000228E-01 4.9999999716E-01 4.9999999856E-01 2.2841859021E-09 4.9999999716E-01 4.9999999856E-01 5.0000000000E-01 -1.0493731927E-16 4.9999999856E-01 -1.0493731927E-16 -1.0493731927E-16 4.9999999856E-01 5.0000000228E-01 4.9999999716E-01 0.0000000000E+00 2.2841860070E-09 4.9999999716E-01 0.0000000000E+00 5.0000000000E-01 0.0000000000E+00 0.0000000000E+00 znucl 57.00000 8.00000 16.00000 ================================================================================ -P-0000 leave_test : synchronization done... chkinp: machine precision is 2.2204460492503131E-16 chkinp: Checking input parameters for consistency. -P-0000 -P-0000 ================================================================================ -P-0000 == DATASET 1 ================================================================== -P-0000 iofn2 : deduce lmnmax = 15, lnmax = 3, lmnmaxso= 15, lnmaxso= 3. Unit cell volume ucvol= 5.3187510E+03 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= 108 108 192 ecut(hartree)= 60.000 => boxcut(ratio)= 2.02398 -P-0000 leave_test : synchronization done... kpgio: loop on k-points done in parallel - pspatm: opening atomic psp file 57la.pspnc Troullier-Martins psp for element La Thu Oct 27 17:45:54 EDT 1994 57.00000 3.00000 940714 znucl, zion, pspdat 1 1 3 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well 0 2.785 5.709 0 3.4278596 l,e99.0,e99.9,nproj,rcpsp 0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm 1 1.876 3.545 1 3.9331384 l,e99.0,e99.9,nproj,rcpsp 0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm 2 4.460 6.069 1 2.7371927 l,e99.0,e99.9,nproj,rcpsp 0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm 3 15.375 19.301 1 3.2201735 l,e99.0,e99.9,nproj,rcpsp 0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm 4.37059395158683 0.03299858396111 2.40416166837470 rchrg,fchrg,qchrg pspatm: epsatm= 113.57274401 --- l ekb(1:nproj) --> 1 0.662269 2 -1.795017 3 0.000000 pspatm: atomic psp has been read and splines computed - pspatm: opening atomic psp file 8o.pspnc Troullier-Martins psp for element O Thu Oct 27 17:29:57 EDT 1994 8.00000 6.00000 940714 znucl, zion, pspdat 1 1 1 1 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well 0 5.480 16.893 1 1.4482335 l,e99.0,e99.9,nproj,rcpsp 0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm 1 20.911 28.075 0 1.4482335 l,e99.0,e99.9,nproj,rcpsp 0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm 0.56990156784787 3.95561236318184 0.63894027514378 rchrg,fchrg,qchrg pspatm: epsatm= 1.57752239 --- l ekb(1:nproj) --> 0 5.670783 pspatm: atomic psp has been read and splines computed - pspatm: opening atomic psp file 16s.pspnc Troullier-Martins psp for element S Thu Oct 27 17:31:52 EDT 1994 16.00000 6.00000 940714 znucl, zion, pspdat 1 1 2 2 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well 0 8.873 21.501 1 1.7591368 l,e99.0,e99.9,nproj,rcpsp 0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm 1 4.476 7.312 1 1.7591368 l,e99.0,e99.9,nproj,rcpsp 0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm 2 0.000 0.000 0 1.7591368 l,e99.0,e99.9,nproj,rcpsp 0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm 1.37741381030740 0.71675323766344 1.63459417149422 rchrg,fchrg,qchrg pspatm: epsatm= 2.50416601 --- l ekb(1:nproj) --> 0 5.201824 1 3.062658 pspatm: atomic psp has been read and splines computed 3.57588017E+05 ecore*ucvol(ha*bohr**3) newkpt : in paral mode, only node 0 describes in the main output file the copying of wfs. -P-0000 wfconv: 180 bands initialized randomly with npw= 59050, for ikpt= 1 -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 118084.813 118084.806 symatm: atom number 1 is reached starting at atom 1 2 3 4 5 6 7 8 10 9 16 15 14 13 12 11 6 7 13 14 9 10 6 5 3 4 2 1 7 8 14 16 10 12 11 9 15 13 10 9 14 13 symatm: atom number 2 is reached starting at atom 2 1 8 7 6 5 4 3 9 10 11 12 13 14 15 16 4 5 15 12 11 16 5 6 8 7 1 2 4 3 13 11 9 15 14 12 10 16 15 12 11 16 symatm: atom number 3 is reached starting at atom 3 8 1 6 7 4 5 2 16 11 10 13 12 15 14 9 5 4 16 11 12 15 3 8 6 1 7 4 2 5 11 13 15 9 16 10 12 14 16 11 12 15 symatm: atom number 4 is reached starting at atom 4 7 6 1 8 3 2 5 15 12 13 10 11 16 9 14 3 2 14 13 10 9 4 7 1 6 8 3 5 2 12 10 16 14 9 11 13 15 9 10 13 14 symatm: atom number 5 is reached starting at atom 5 6 7 8 1 2 3 4 14 13 12 11 10 9 16 15 2 3 9 10 13 14 2 1 7 8 6 5 3 4 10 12 14 16 15 13 11 9 14 13 10 9 symatm: atom number 6 is reached starting at atom 6 5 4 3 2 1 8 7 13 14 15 16 9 10 11 12 8 1 11 16 15 12 1 2 4 3 5 6 8 7 9 15 13 11 10 16 14 12 11 16 15 12 symatm: atom number 7 is reached starting at atom 7 4 5 2 3 8 1 6 12 15 14 9 16 11 10 13 1 8 12 15 16 11 7 4 2 5 3 8 6 1 15 9 11 13 12 14 16 10 12 15 16 11 symatm: atom number 8 is reached starting at atom 8 3 2 5 4 7 6 1 11 16 9 14 15 12 13 10 7 6 10 9 14 13 8 3 5 2 4 7 1 6 16 14 12 10 13 15 9 11 13 14 9 10 symatm: atom number 9 is reached starting at atom 9 10 11 12 13 14 15 16 2 1 8 7 6 5 4 3 15 14 4 7 8 3 14 13 11 12 10 9 15 16 6 8 2 4 5 7 1 3 4 7 8 3 symatm: atom number 10 is reached starting at atom 10 9 16 15 14 13 12 11 1 2 3 4 5 6 7 8 13 12 6 5 2 1 13 14 16 15 9 10 12 11 5 3 1 7 8 2 4 6 1 2 5 6 symatm: atom number 11 is reached starting at atom 11 16 9 14 15 12 13 10 8 3 2 5 4 7 6 1 12 13 1 2 5 6 11 16 14 9 15 12 10 13 3 5 7 1 6 4 2 8 6 5 2 1 symatm: atom number 12 is reached starting at atom 12 15 14 9 16 11 10 13 7 4 5 2 3 8 1 6 10 11 7 4 3 8 12 15 9 14 16 11 13 10 4 2 8 6 7 5 3 1 7 4 3 8 symatm: atom number 13 is reached starting at atom 13 14 15 16 9 10 11 12 6 5 4 3 2 1 8 7 11 10 8 3 4 7 10 9 15 16 14 13 11 12 2 4 6 8 1 3 5 7 8 3 4 7 symatm: atom number 14 is reached starting at atom 14 13 12 11 10 9 16 15 5 6 7 8 1 2 3 4 9 16 2 1 6 5 9 10 12 11 13 14 16 15 1 7 5 3 4 6 8 2 5 6 1 2 symatm: atom number 15 is reached starting at atom 15 12 13 10 11 16 9 14 4 7 6 1 8 3 2 5 16 9 5 6 1 2 15 12 10 13 11 16 14 9 7 1 3 5 2 8 6 4 2 1 6 5 symatm: atom number 16 is reached starting at atom 16 11 10 13 12 15 14 9 3 8 1 6 7 4 5 2 14 15 3 8 7 4 16 11 13 10 12 15 9 14 8 6 4 2 3 1 7 5 3 8 7 4 symatm: atom number 17 is reached starting at atom 17 18 19 20 21 22 23 24 26 25 32 31 30 29 28 27 22 23 29 30 25 26 22 21 19 20 18 17 23 24 30 32 26 28 27 25 31 29 26 25 30 29 symatm: atom number 18 is reached starting at atom 18 17 24 23 22 21 20 19 25 26 27 28 29 30 31 32 20 21 31 28 27 32 21 22 24 23 17 18 20 19 29 27 25 31 30 28 26 32 31 28 27 32 symatm: atom number 19 is reached starting at atom 19 24 17 22 23 20 21 18 32 27 26 29 28 31 30 25 21 20 32 27 28 31 19 24 22 17 23 20 18 21 27 29 31 25 32 26 28 30 32 27 28 31 symatm: atom number 20 is reached starting at atom 20 23 22 17 24 19 18 21 31 28 29 26 27 32 25 30 19 18 30 29 26 25 20 23 17 22 24 19 21 18 28 26 32 30 25 27 29 31 25 26 29 30 symatm: atom number 21 is reached starting at atom 21 22 23 24 17 18 19 20 30 29 28 27 26 25 32 31 18 19 25 26 29 30 18 17 23 24 22 21 19 20 26 28 30 32 31 29 27 25 30 29 26 25 symatm: atom number 22 is reached starting at atom 22 21 20 19 18 17 24 23 29 30 31 32 25 26 27 28 24 17 27 32 31 28 17 18 20 19 21 22 24 23 25 31 29 27 26 32 30 28 27 32 31 28 symatm: atom number 23 is reached starting at atom 23 20 21 18 19 24 17 22 28 31 30 25 32 27 26 29 17 24 28 31 32 27 23 20 18 21 19 24 22 17 31 25 27 29 28 30 32 26 28 31 32 27 symatm: atom number 24 is reached starting at atom 24 19 18 21 20 23 22 17 27 32 25 30 31 28 29 26 23 22 26 25 30 29 24 19 21 18 20 23 17 22 32 30 28 26 29 31 25 27 29 30 25 26 symatm: atom number 25 is reached starting at atom 25 26 27 28 29 30 31 32 18 17 24 23 22 21 20 19 31 30 20 23 24 19 30 29 27 28 26 25 31 32 22 24 18 20 21 23 17 19 20 23 24 19 symatm: atom number 26 is reached starting at atom 26 25 32 31 30 29 28 27 17 18 19 20 21 22 23 24 29 28 22 21 18 17 29 30 32 31 25 26 28 27 21 19 17 23 24 18 20 22 17 18 21 22 symatm: atom number 27 is reached starting at atom 27 32 25 30 31 28 29 26 24 19 18 21 20 23 22 17 28 29 17 18 21 22 27 32 30 25 31 28 26 29 19 21 23 17 22 20 18 24 22 21 18 17 symatm: atom number 28 is reached starting at atom 28 31 30 25 32 27 26 29 23 20 21 18 19 24 17 22 26 27 23 20 19 24 28 31 25 30 32 27 29 26 20 18 24 22 23 21 19 17 23 20 19 24 symatm: atom number 29 is reached starting at atom 29 30 31 32 25 26 27 28 22 21 20 19 18 17 24 23 27 26 24 19 20 23 26 25 31 32 30 29 27 28 18 20 22 24 17 19 21 23 24 19 20 23 symatm: atom number 30 is reached starting at atom 30 29 28 27 26 25 32 31 21 22 23 24 17 18 19 20 25 32 18 17 22 21 25 26 28 27 29 30 32 31 17 23 21 19 20 22 24 18 21 22 17 18 symatm: atom number 31 is reached starting at atom 31 28 29 26 27 32 25 30 20 23 22 17 24 19 18 21 32 25 21 22 17 18 31 28 26 29 27 32 30 25 23 17 19 21 18 24 22 20 18 17 22 21 symatm: atom number 32 is reached starting at atom 32 27 26 29 28 31 30 25 19 24 17 22 23 20 21 18 30 31 19 24 23 20 32 27 29 26 28 31 25 30 24 22 20 18 19 17 23 21 19 24 23 20 symatm: atom number 33 is reached starting at atom 33 34 35 36 37 38 39 40 33 34 35 36 37 38 39 40 39 38 33 34 37 38 33 34 36 35 37 38 40 39 34 36 38 40 33 35 37 39 33 34 37 38 symatm: atom number 34 is reached starting at atom 34 33 40 39 38 37 36 35 34 33 40 39 38 37 36 35 37 36 35 40 39 36 34 33 39 40 38 37 35 36 33 39 37 35 36 38 40 34 36 39 40 35 symatm: atom number 35 is reached starting at atom 35 40 33 38 39 36 37 34 35 40 33 38 39 36 37 34 36 37 36 39 40 35 36 39 33 38 40 35 37 34 39 33 35 37 34 40 38 36 35 40 39 36 symatm: atom number 36 is reached starting at atom 36 39 38 33 40 35 34 37 36 39 38 33 40 35 34 37 34 35 34 33 38 37 35 40 38 33 39 36 34 37 40 38 36 34 35 33 39 37 34 33 38 37 symatm: atom number 37 is reached starting at atom 37 38 39 40 33 34 35 36 37 38 39 40 33 34 35 36 35 34 37 38 33 34 37 38 40 39 33 34 36 35 38 40 34 36 37 39 33 35 37 38 33 34 symatm: atom number 38 is reached starting at atom 38 37 36 35 34 33 40 39 38 37 36 35 34 33 40 39 33 40 39 36 35 40 38 37 35 36 34 33 39 40 37 35 33 39 40 34 36 38 40 35 36 39 symatm: atom number 39 is reached starting at atom 39 36 37 34 35 40 33 38 39 36 37 34 35 40 33 38 40 33 40 35 36 39 40 35 37 34 36 39 33 38 35 37 39 33 38 36 34 40 39 36 35 40 symatm: atom number 40 is reached starting at atom 40 35 34 37 36 39 38 33 40 35 34 37 36 39 38 33 38 39 38 37 34 33 39 36 34 37 35 40 38 33 36 34 40 38 39 37 35 33 38 37 34 33 irrzg : ERROR - irep= 8 not a divisor of nsym_used= 42 This usually indicates that the input symmetries do not form a group. Action : check the input symmetries carefully do they form a group ? If they do, there is a code bug. -P-0000 -P-0000 leave_new : decision taken to exit ...