.Version 8.10.2 of ABINIT .(MPI version, prepared for a x86_64_linux_gnu7.3 computer) .Copyright (C) 1998-2018 ABINIT group . ABINIT comes with ABSOLUTELY NO WARRANTY. It is free software, and you are welcome to redistribute it under certain conditions (GNU General Public License, see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt). ABINIT is a project of the Universite Catholique de Louvain, Corning Inc. and other collaborators, see ~abinit/doc/developers/contributors.txt . Please read https://docs.abinit.org/theory/acknowledgments for suggested acknowledgments of the ABINIT effort. For more information, see https://www.abinit.org . .Starting date : Tue 10 Dec 2019. - ( at 14h09 ) - input file -> tudet_1.in - output file -> tudet_1.out - root for input files -> tudet_1i - root for output files -> tudet_1o Symmetries : the unit cell is not primitive ================================================================================ Values of the parameters that define the memory need of the present run intxc = 0 ionmov = 0 iscf = 17 lmnmax = 18 lnmax = 6 mgfft = 72 mpssoang = 3 mqgrid = 5513 natom = 24 nloc_mem = 2 nspden = 2 nspinor = 1 nsppol = 2 nsym = 8 n1xccc = 1 ntypat = 3 occopt = 4 xclevel = 1 - mband = 120 mffmem = 1 mkmem = 8 mpw = 2592 nfft = 43200 nkpt = 8 PAW method is used; the additional fine FFT grid is defined by: mgfftf= 120 nfftf = 184320 ================================================================================ P This job should need less than 160.135 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 75.940 Mbytes ; DEN or POT disk file : 2.815 Mbytes. ================================================================================ -------------------------------------------------------------------------------- ------------- Echo of variables that govern the present computation ------------ -------------------------------------------------------------------------------- - - outvars: echo of selected default values - iomode0 = 0 , fftalg0 =312 , wfoptalg0 = 10 - - outvars: echo of global parameters not present in the input file - max_nthreads = 0 - -outvars: echo values of preprocessed input variables -------- acell 7.8500000000E+00 2.7380000000E+01 1.0960000000E+01 Bohr amu 1.37327000E+02 5.86900000E+01 1.89984032E+01 ecut 8.00000000E+00 Hartree - fftalg 312 istwfk 0 0 0 0 0 0 0 9 ixc 7 kpt 1.66666667E-01 1.66666667E-01 1.66666667E-01 5.00000000E-01 1.66666667E-01 1.66666667E-01 1.66666667E-01 5.00000000E-01 1.66666667E-01 5.00000000E-01 5.00000000E-01 1.66666667E-01 1.66666667E-01 1.66666667E-01 5.00000000E-01 5.00000000E-01 1.66666667E-01 5.00000000E-01 1.66666667E-01 5.00000000E-01 5.00000000E-01 5.00000000E-01 5.00000000E-01 5.00000000E-01 kptrlatt 3 0 0 0 3 0 0 0 3 kptrlen 2.35500000E+01 lpawu -1 2 -1 P mkmem 8 natom 24 nband 120 ngfft 20 72 30 ngfftdg 32 120 48 nkpt 8 nspden 2 nsppol 2 nstep 15 nsym 8 ntypat 3 occ 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 occopt 4 pawecutdg 2.00000000E+01 Hartree prteig 0 shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01 spinat 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 2.0000000000E+00 0.0000000000E+00 0.0000000000E+00 2.0000000000E+00 0.0000000000E+00 0.0000000000E+00 2.0000000000E+00 0.0000000000E+00 0.0000000000E+00 2.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 symrel 1 0 0 0 1 0 0 0 1 1 0 0 0 1 0 0 0 1 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 tnons 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.0000000 0.0000000 -0.0000000 0.5000000 0.5000000 0.5000000 0.5000000 0.0000000 -0.0000000 0.5000000 0.5000000 0.5000000 0.5000000 -0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.0000000 tolvrs 1.00000000E-11 tsmear 1.83746627E-03 Hartree typat 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 usepawu 1 useylm 1 wtk 0.29630 0.14815 0.14815 0.07407 0.14815 0.07407 0.07407 0.03704 xangst 4.4098155387E-16 5.1051540391E+00 2.0966212675E+00 8.8053515056E-16 9.3837179321E+00 4.9965123706E+00 2.0770205437E+00 1.2349590025E+01 2.0966212675E+00 2.0770205437E+00 2.1392819465E+00 4.9965123706E+00 1.9213349939E-16 1.2580687533E+00 1.8797094130E+00 1.1028191642E-15 1.3230803218E+01 4.7796005161E+00 2.0770205437E+00 8.5025047389E+00 1.8797094130E+00 2.0770205437E+00 5.9863672323E+00 4.7796005161E+00 2.5284844723E-17 4.1293285118E-01 0.0000000000E+00 1.0394698073E-15 1.4075939120E+01 2.8998911031E+00 2.0770205437E+00 7.6573688368E+00 0.0000000000E+00 2.0770205437E+00 6.8315031344E+00 2.8998911031E+00 3.5967800978E-16 2.4254371680E+00 3.4485504998E+00 7.7226803962E-16 1.2063434803E+01 5.4865939670E-01 2.0770205437E+00 9.6698731536E+00 3.4485504998E+00 2.0770205437E+00 4.8189988176E+00 5.4865939670E-01 2.1989490640E-16 2.8731433119E+00 7.1801303712E-01 9.3279098236E-16 1.1615728659E+01 3.6179041402E+00 2.0770205437E+00 1.0117579297E+01 7.1801303712E-01 2.0770205437E+00 4.3712926737E+00 3.6179041402E+00 6.2301075843E-16 8.3644257890E+00 1.8101120265E+00 6.6341868351E-16 6.1244461822E+00 4.7100031296E+00 2.0770205437E+00 1.1199898034E+00 1.8101120265E+00 2.0770205437E+00 1.3368882168E+01 4.7100031296E+00 xcart 8.3333436647E-16 9.6473430000E+00 3.9620400000E+00 1.6639702849E-15 1.7732657000E+01 9.4420400000E+00 3.9250000000E+00 2.3337343000E+01 3.9620400000E+00 3.9250000000E+00 4.0426570000E+00 9.4420400000E+00 3.6307969480E-16 2.3774054000E+00 3.5521360000E+00 2.0840261945E-15 2.5002594600E+01 9.0321360000E+00 3.9250000000E+00 1.6067405400E+01 3.5521360000E+00 3.9250000000E+00 1.1312594600E+01 9.0321360000E+00 4.7781431839E-17 7.8033000000E-01 0.0000000000E+00 1.9643132592E-15 2.6599670000E+01 5.4800000000E+00 3.9250000000E+00 1.4470330000E+01 0.0000000000E+00 3.9250000000E+00 1.2909670000E+01 5.4800000000E+00 6.7969293450E-16 4.5834120000E+00 6.5168160000E+00 1.4593750961E-15 2.2796588000E+01 1.0368160000E+00 3.9250000000E+00 1.8273412000E+01 6.5168160000E+00 3.9250000000E+00 9.1065880000E+00 1.0368160000E+00 4.1554115112E-16 5.4294540000E+00 1.3568480000E+00 1.7627194959E-15 2.1950546000E+01 6.8368480000E+00 3.9250000000E+00 1.9119454000E+01 1.3568480000E+00 3.9250000000E+00 8.2605460000E+00 6.8368480000E+00 1.1773197113E-15 1.5806474000E+01 3.4206160000E+00 1.2536796233E-15 1.1573526000E+01 8.9006160000E+00 3.9250000000E+00 2.1164740000E+00 3.4206160000E+00 3.9250000000E+00 2.5263526000E+01 8.9006160000E+00 xred 1.9329409730E-32 3.5235000000E-01 3.6150000000E-01 2.9747378729E-32 6.4765000000E-01 8.6150000000E-01 5.0000000000E-01 8.5235000000E-01 3.6150000000E-01 5.0000000000E-01 1.4765000000E-01 8.6150000000E-01 -3.0651636165E-33 8.6830000000E-02 3.2410000000E-01 3.4703656280E-32 9.1317000000E-01 8.2410000000E-01 5.0000000000E-01 5.8683000000E-01 3.2410000000E-01 5.0000000000E-01 4.1317000000E-01 8.2410000000E-01 8.7751490748E-34 2.8500000000E-02 0.0000000000E+00 1.0417968999E-32 9.7150000000E-01 5.0000000000E-01 5.0000000000E-01 5.2850000000E-01 0.0000000000E+00 5.0000000000E-01 4.7150000000E-01 5.0000000000E-01 1.0944960169E-32 1.6740000000E-01 5.9460000000E-01 2.3446880352E-32 8.3260000000E-01 9.4600000000E-02 5.0000000000E-01 6.6740000000E-01 5.9460000000E-01 5.0000000000E-01 3.3260000000E-01 9.4600000000E-02 7.3471684692E-33 1.9830000000E-01 1.2380000000E-01 -7.0780359707E-33 8.0170000000E-01 6.2380000000E-01 5.0000000000E-01 6.9830000000E-01 1.2380000000E-01 5.0000000000E-01 3.0170000000E-01 6.2380000000E-01 2.2408642899E-32 5.7730000000E-01 3.1210000000E-01 3.2444071596E-32 4.2270000000E-01 8.1210000000E-01 5.0000000000E-01 7.7300000000E-02 3.1210000000E-01 5.0000000000E-01 9.2270000000E-01 8.1210000000E-01 znucl 56.00000 28.00000 9.00000 ================================================================================ chkinp: Checking input parameters for consistency. ================================================================================ == DATASET 1 ================================================================== - nproc = 1 Exchange-correlation functional for the present dataset will be: LDA: Perdew-Wang 92 LSD fit to Ceperley-Alder data - ixc=7 Citation for XC functional: J.P.Perdew and Y.Wang, PRB 45, 13244 (1992) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 7.8500000 0.0000000 0.0000000 G(1)= 0.1273885 0.0000000 0.0000000 R(2)= 0.0000000 27.3800000 0.0000000 G(2)= 0.0000000 0.0365230 0.0000000 R(3)= 0.0000000 0.0000000 10.9600000 G(3)= 0.0000000 0.0000000 0.0912409 Unit cell volume ucvol= 2.3556657E+03 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees Coarse grid specifications (used for wave-functions): getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 20 72 30 ecut(hartree)= 8.000 => boxcut(ratio)= 2.00101 Fine grid specifications (used for densities): getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 32 120 48 ecut(hartree)= 20.000 => boxcut(ratio)= 2.02488 --- Pseudopotential description ------------------------------------------------ - pspini: atom type 1 psp file is 56-Ba.LDA-PW-paw.abinit - pspatm: opening atomic psp file 56-Ba.LDA-PW-paw.abinit - Paw atomic data for element Ba - Generated with atompaw v4.1.0.5 by F. Jollet and M.Torrent - 56.00000 10.00000 20191129 znucl, zion, pspdat 7 7 2 0 1101 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well Pseudopotential format is: paw5 basis_size (lnmax)= 6 (lmn_size= 18), orbitals= 0 0 1 1 2 2 Spheres core radius: rc_sph= 2.31518568 5 radial meshes are used: - mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size=1101 , AA= 0.15658E-03 BB= 0.87685E-02 - mesh 2: r(i)=AA*[exp(BB*(i-1))-1], size=1096 , AA= 0.15658E-03 BB= 0.87685E-02 - mesh 3: r(i)=AA*[exp(BB*(i-1))-1], size=1218 , AA= 0.15658E-03 BB= 0.87685E-02 - mesh 4: r(i)=AA*[exp(BB*(i-1))-1], size=1262 , AA= 0.15658E-03 BB= 0.87685E-02 - mesh 5: r(i)=AA*[exp(BB*(i-1))-1], size=1351 , AA= 0.15658E-03 BB= 0.87685E-02 Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2 Radius for shape functions = 2.01210979 Radial grid used for partial waves is grid 1 Radial grid used for projectors is grid 2 Radial grid used for (t)core density is grid 3 Radial grid used for Vloc is grid 4 Radial grid used for pseudo valence density is grid 5 Compensation charge density is not taken into account in XC energy/potential pspatm: atomic psp has been read and splines computed - pspini: atom type 2 psp file is 28-Ni.LDA-PW-paw.abinit - pspatm: opening atomic psp file 28-Ni.LDA-PW-paw.abinit - Paw atomic data for element Ni - Generated with atompaw v4.1.0.5 by F. Jollet and M.Torrent - 28.00000 18.00000 20191129 znucl, zion, pspdat 7 7 2 0 1051 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well Pseudopotential format is: paw5 basis_size (lnmax)= 6 (lmn_size= 18), orbitals= 0 0 1 1 2 2 Spheres core radius: rc_sph= 1.81432190 5 radial meshes are used: - mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size=1051 , AA= 0.29784E-03 BB= 0.83395E-02 - mesh 2: r(i)=AA*[exp(BB*(i-1))-1], size=1046 , AA= 0.29784E-03 BB= 0.83395E-02 - mesh 3: r(i)=AA*[exp(BB*(i-1))-1], size=1066 , AA= 0.29784E-03 BB= 0.83395E-02 - mesh 4: r(i)=AA*[exp(BB*(i-1))-1], size=1250 , AA= 0.29784E-03 BB= 0.83395E-02 - mesh 5: r(i)=AA*[exp(BB*(i-1))-1], size=1307 , AA= 0.29784E-03 BB= 0.83395E-02 Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2 Radius for shape functions = 1.60094920 Radial grid used for partial waves is grid 1 Radial grid used for projectors is grid 2 Radial grid used for (t)core density is grid 3 Radial grid used for Vloc is grid 4 Radial grid used for pseudo valence density is grid 5 Compensation charge density is not taken into account in XC energy/potential pspatm: atomic psp has been read and splines computed - pspini: atom type 3 psp file is 09-F.LDA-PW-paw.abinit - pspatm: opening atomic psp file 09-F.LDA-PW-paw.abinit - Paw atomic data for element F - Generated with atompaw v4.1.0.5 by F. Jollet and M.Torrent - 9.00000 7.00000 20191129 znucl, zion, pspdat 7 7 1 0 1316 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well Pseudopotential format is: paw5 basis_size (lnmax)= 4 (lmn_size= 8), orbitals= 0 0 1 1 Spheres core radius: rc_sph= 1.40288605 5 radial meshes are used: - mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size=1316 , AA= 0.65105E-03 BB= 0.58595E-02 - mesh 2: r(i)=AA*[exp(BB*(i-1))-1], size=1311 , AA= 0.65105E-03 BB= 0.58595E-02 - mesh 3: r(i)=AA*[exp(BB*(i-1))-1], size=1392 , AA= 0.65105E-03 BB= 0.58595E-02 - mesh 4: r(i)=AA*[exp(BB*(i-1))-1], size=1646 , AA= 0.65105E-03 BB= 0.58595E-02 - mesh 5: r(i)=AA*[exp(BB*(i-1))-1], size=1665 , AA= 0.65105E-03 BB= 0.58595E-02 Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2 Radius for shape functions = 1.20455331 Radial grid used for partial waves is grid 1 Radial grid used for projectors is grid 2 Radial grid used for (t)core density is grid 3 Radial grid used for Vloc is grid 4 Radial grid used for pseudo valence density is grid 5 Compensation charge density is not taken into account in XC energy/potential pspatm: atomic psp has been read and splines computed 9.29815252E+04 ecore*ucvol(ha*bohr**3) -------------------------------------------------------------------------------- _setup2: Arith. and geom. avg. npw (full set) are 2547.556 2547.516 ****************************************** LDA+U Method used: FLL ****************************************** ================================================================================ iter Etot(hartree) deltaE(h) residm nres2 magn ETOT 1 -1143.3907716132 -1.14E+03 3.48E+00 3.38E+03 0.195 ETOT 2 -1129.2443530409 1.41E+01 7.58E-02 8.72E+02 0.023 ETOT 3 -1115.8453846315 1.34E+01 2.55E-01 1.21E+02 0.423 ETOT 4 -1115.2235633074 6.22E-01 2.20E-02 1.75E+01 1.829 ETOT 5 -1115.0820484718 1.42E-01 7.95E-03 3.44E+00 1.718 ETOT 6 -1115.0646523266 1.74E-02 1.81E-03 1.24E+00 1.761 ETOT 7 -1115.0596342340 5.02E-03 4.79E-03 1.79E-01 1.568 ETOT 8 -1115.0593132159 3.21E-04 1.43E-03 6.57E-02 1.524 ETOT 9 -1115.0594271447 -1.14E-04 3.12E-04 2.64E-02 1.487 ETOT 10 -1115.0599702412 -5.43E-04 8.92E-05 1.45E-02 1.415 ETOT 11 -1115.0603602998 -3.90E-04 2.15E-05 5.89E-03 1.404 ETOT 12 -1115.0605159845 -1.56E-04 6.62E-06 3.26E-03 1.415 ETOT 13 -1115.0605926761 -7.67E-05 2.33E-06 2.03E-03 1.410 ETOT 14 -1115.0607047775 -1.12E-04 6.30E-07 7.66E-04 1.419 ETOT 15 -1115.0607349586 -3.02E-05 6.15E-07 4.38E-04 1.416 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 6.59224933E-02 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 6.49183551E-02 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 6.48676063E-02 sigma(2 1)= 0.00000000E+00 scprqt: WARNING - nstep= 15 was not enough SCF cycles to converge; density residual= 4.377E-04 exceeds tolvrs= 1.000E-11 Integrated electronic and magnetization densities in atomic spheres: --------------------------------------------------------------------- Note: Diff(up-dn) is a rough approximation of local magnetic moment Atom Radius up_density dn_density Total(up+dn) Diff(up-dn) 1 2.31519 3.252036 3.250531 6.502568 0.001505 2 2.31519 3.252036 3.250531 6.502568 0.001505 3 2.31519 3.252036 3.250531 6.502568 0.001505 4 2.31519 3.252036 3.250531 6.502568 0.001505 5 1.81432 7.970952 7.705429 15.676380 0.265523 6 1.81432 7.970952 7.705429 15.676380 0.265523 7 1.81432 7.970952 7.705429 15.676380 0.265523 8 1.81432 7.970952 7.705429 15.676380 0.265523 9 1.40289 2.787945 2.777203 5.565148 0.010742 10 1.40289 2.787945 2.777203 5.565148 0.010742 11 1.40289 2.787945 2.777203 5.565148 0.010742 12 1.40289 2.787945 2.777203 5.565148 0.010742 13 1.40289 2.809855 2.794072 5.603927 0.015783 14 1.40289 2.809855 2.794072 5.603927 0.015783 15 1.40289 2.809855 2.794072 5.603927 0.015783 16 1.40289 2.809855 2.794072 5.603927 0.015783 17 1.40289 2.813983 2.805626 5.619608 0.008357 18 1.40289 2.813983 2.805626 5.619608 0.008357 19 1.40289 2.813983 2.805626 5.619608 0.008357 20 1.40289 2.813983 2.805626 5.619608 0.008357 21 1.40289 2.796727 2.784017 5.580743 0.012710 22 1.40289 2.796727 2.784017 5.580743 0.012710 23 1.40289 2.796727 2.784017 5.580743 0.012710 24 1.40289 2.796727 2.784017 5.580743 0.012710 --------------------------------------------------------------------- Sum: 89.725991 88.467509 178.193501 1.258482 Total magnetization (from the atomic spheres): 1.258482 Total magnetization (exact up - dn): 1.416250 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 18.963001464729423 Compensation charge over fine fft grid = 18.964418653091435 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 - Spin component 1 0.54760 0.08181 0.00002 -0.00028 0.00000 -0.00001 -0.00002 0.00000 0.00000 -0.00006 -0.00004 0.00000 ... 0.08181 0.01192 0.00000 -0.00006 0.00000 0.00000 -0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00000 ... 0.00002 0.00000 -0.13421 -0.00007 0.00000 -0.00766 -0.00002 0.00000 0.00000 -0.00006 0.00001 0.00000 ... -0.00028 -0.00006 -0.00007 -0.13430 0.00000 -0.00002 -0.00769 0.00000 0.00000 -0.00000 -0.00009 0.00000 ... 0.00000 0.00000 0.00000 0.00000 -0.13420 0.00000 0.00000 -0.00761 -0.00000 0.00000 0.00000 -0.00005 ... -0.00001 0.00000 -0.00766 -0.00002 0.00000 -1.11400 -0.00007 0.00000 0.00000 -0.00004 0.00001 0.00000 ... -0.00002 -0.00003 -0.00002 -0.00769 0.00000 -0.00007 -1.11409 0.00000 0.00000 0.00000 -0.00007 0.00000 ... 0.00000 0.00000 0.00000 0.00000 -0.00761 0.00000 0.00000 -1.11393 -0.00000 0.00000 0.00000 -0.00002 ... 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.02732 0.00000 0.00000 -0.00001 ... -0.00006 -0.00001 -0.00006 -0.00000 0.00000 -0.00004 0.00000 0.00000 0.00000 -0.02734 -0.00000 0.00000 ... -0.00004 -0.00001 0.00001 -0.00009 0.00000 0.00001 -0.00007 0.00000 0.00000 -0.00000 -0.02734 0.00000 ... 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.02734 ... ... only 12 components have been written... Atom # 1 - Spin component 2 0.54757 0.08180 0.00002 -0.00029 0.00000 -0.00002 -0.00002 0.00000 0.00000 -0.00006 -0.00004 0.00000 ... 0.08180 0.01192 -0.00000 -0.00006 0.00000 -0.00000 -0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00000 ... 0.00002 -0.00000 -0.13422 -0.00008 0.00000 -0.00767 -0.00002 0.00000 0.00000 -0.00006 0.00001 0.00000 ... -0.00029 -0.00006 -0.00008 -0.13431 0.00000 -0.00002 -0.00769 0.00000 0.00000 -0.00000 -0.00008 0.00000 ... 0.00000 0.00000 0.00000 0.00000 -0.13422 0.00000 0.00000 -0.00762 -0.00001 0.00000 0.00000 -0.00005 ... -0.00002 -0.00000 -0.00767 -0.00002 0.00000 -1.11401 -0.00008 0.00000 0.00000 -0.00004 0.00001 0.00000 ... -0.00002 -0.00003 -0.00002 -0.00769 0.00000 -0.00008 -1.11410 0.00000 0.00000 -0.00000 -0.00006 0.00000 ... 0.00000 0.00000 0.00000 0.00000 -0.00762 0.00000 0.00000 -1.11395 -0.00001 0.00000 0.00000 -0.00002 ... 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.02733 0.00000 0.00000 -0.00001 ... -0.00006 -0.00001 -0.00006 -0.00000 0.00000 -0.00004 -0.00000 0.00000 0.00000 -0.02734 -0.00000 0.00000 ... -0.00004 -0.00001 0.00001 -0.00008 0.00000 0.00001 -0.00006 0.00000 0.00000 -0.00000 -0.02734 0.00000 ... 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.02735 ... ... only 12 components have been written... Atom # 24 - Spin component 1 0.34041 -0.55600 0.00026 0.00016 0.00000 -0.00083 -0.00053 0.00000 -0.55600 1.02756 -0.00041 -0.00026 0.00000 0.00130 0.00081 0.00000 0.00026 -0.00041 -0.57218 -0.00006 0.00000 0.98424 0.00016 0.00000 0.00016 -0.00026 -0.00006 -0.57241 0.00000 0.00016 0.98486 0.00000 0.00000 0.00000 0.00000 0.00000 -0.57575 0.00000 0.00000 0.99387 -0.00083 0.00130 0.98424 0.00016 0.00000 -0.59484 -0.00040 0.00000 -0.00053 0.00081 0.00016 0.98486 0.00000 -0.00040 -0.59640 0.00000 0.00000 0.00000 0.00000 0.00000 0.99387 0.00000 0.00000 -0.61982 Atom # 24 - Spin component 2 0.34056 -0.55623 0.00024 0.00017 0.00000 -0.00078 -0.00056 0.00000 -0.55623 1.02792 -0.00039 -0.00027 0.00000 0.00123 0.00085 0.00000 0.00024 -0.00039 -0.57188 -0.00009 0.00000 0.98347 0.00022 0.00000 0.00017 -0.00027 -0.00009 -0.57209 0.00000 0.00022 0.98403 0.00000 0.00000 0.00000 0.00000 0.00000 -0.57518 0.00000 0.00000 0.99239 -0.00078 0.00123 0.98347 0.00022 0.00000 -0.59283 -0.00056 0.00000 -0.00056 0.00085 0.00022 0.98403 0.00000 -0.00056 -0.59423 0.00000 0.00000 0.00000 0.00000 0.00000 0.99239 0.00000 0.00000 -0.61597 Augmentation waves occupancies Rhoij: Atom # 1 - Spin component 1 1.01919 -0.01732 -0.00567 0.00140 0.00000 0.00025 -0.00053 0.00000 0.00000 -0.00987 -0.00216 0.00000 ... -0.01732 0.04936 0.00634 -0.00292 0.00000 -0.00015 0.00073 0.00000 0.00000 0.00851 0.00160 0.00000 ... -0.00567 0.00634 1.01379 0.00795 0.00000 -0.00165 -0.00084 0.00000 0.00000 -0.00043 -0.00063 0.00000 ... 0.00140 -0.00292 0.00795 1.02200 0.00000 -0.00077 -0.00232 0.00000 0.00000 0.00609 -0.00661 0.00000 ... 0.00000 0.00000 0.00000 0.00000 1.02596 0.00000 0.00000 -0.00255 0.00242 0.00000 0.00000 0.00049 ... 0.00025 -0.00015 -0.00165 -0.00077 0.00000 0.00049 0.00005 0.00000 0.00000 0.00023 0.00012 0.00000 ... -0.00053 0.00073 -0.00084 -0.00232 0.00000 0.00005 0.00053 0.00000 0.00000 -0.00015 0.00048 0.00000 ... 0.00000 0.00000 0.00000 0.00000 -0.00255 0.00000 0.00000 0.00053 0.00016 0.00000 0.00000 0.00016 ... 0.00000 0.00000 0.00000 0.00000 0.00242 0.00000 0.00000 0.00016 0.02574 0.00000 0.00000 -0.00026 ... -0.00987 0.00851 -0.00043 0.00609 0.00000 0.00023 -0.00015 0.00000 0.00000 0.02278 0.00189 0.00000 ... -0.00216 0.00160 -0.00063 -0.00661 0.00000 0.00012 0.00048 0.00000 0.00000 0.00189 0.01952 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00049 0.00000 0.00000 0.00016 -0.00026 0.00000 0.00000 0.04172 ... ... only 12 components have been written... Atom # 1 - Spin component 2 1.01928 -0.01741 -0.00535 0.00140 0.00000 0.00024 -0.00053 0.00000 0.00000 -0.00986 -0.00222 0.00000 ... -0.01741 0.04912 0.00590 -0.00294 0.00000 -0.00012 0.00075 0.00000 0.00000 0.00836 0.00171 0.00000 ... -0.00535 0.00590 1.01362 0.00776 0.00000 -0.00163 -0.00081 0.00000 0.00000 -0.00039 -0.00040 0.00000 ... 0.00140 -0.00294 0.00776 1.02171 0.00000 -0.00073 -0.00227 0.00000 0.00000 0.00558 -0.00656 0.00000 ... 0.00000 0.00000 0.00000 0.00000 1.02524 0.00000 0.00000 -0.00245 0.00149 0.00000 0.00000 0.00011 ... 0.00024 -0.00012 -0.00163 -0.00073 0.00000 0.00048 0.00005 0.00000 0.00000 0.00023 0.00012 0.00000 ... -0.00053 0.00075 -0.00081 -0.00227 0.00000 0.00005 0.00051 0.00000 0.00000 -0.00016 0.00046 0.00000 ... 0.00000 0.00000 0.00000 0.00000 -0.00245 0.00000 0.00000 0.00050 0.00022 0.00000 0.00000 0.00018 ... 0.00000 0.00000 0.00000 0.00000 0.00149 0.00000 0.00000 0.00022 0.02486 0.00000 0.00000 -0.00052 ... -0.00986 0.00836 -0.00039 0.00558 0.00000 0.00023 -0.00016 0.00000 0.00000 0.02247 0.00184 0.00000 ... -0.00222 0.00171 -0.00040 -0.00656 0.00000 0.00012 0.00046 0.00000 0.00000 0.00184 0.01949 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00011 0.00000 0.00000 0.00018 -0.00052 0.00000 0.00000 0.04141 ... ... only 12 components have been written... Atom # 24 - Spin component 1 1.07309 0.02583 0.00137 -0.00002 0.00000 0.00014 -0.00016 0.00000 0.02583 0.00552 -0.00186 -0.00062 0.00000 -0.00021 -0.00007 0.00000 0.00137 -0.00186 1.36397 -0.00035 0.00000 0.15860 0.00002 0.00000 -0.00002 -0.00062 -0.00035 1.36351 0.00000 0.00003 0.15883 0.00000 0.00000 0.00000 0.00000 0.00000 1.22621 0.00000 0.00000 0.14605 0.00014 -0.00021 0.15860 0.00003 0.00000 0.01872 0.00002 0.00000 -0.00016 -0.00007 0.00002 0.15883 0.00000 0.00002 0.01885 0.00000 0.00000 0.00000 0.00000 0.00000 0.14605 0.00000 0.00000 0.01863 Atom # 24 - Spin component 2 1.07309 0.02589 0.00134 0.00004 0.00000 0.00012 -0.00016 0.00000 0.02589 0.00539 -0.00227 -0.00017 0.00000 -0.00024 -0.00001 0.00000 0.00134 -0.00227 1.36068 0.00091 0.00000 0.15825 0.00016 0.00000 0.00004 -0.00017 0.00091 1.35797 0.00000 0.00012 0.15812 0.00000 0.00000 0.00000 0.00000 0.00000 1.21364 0.00000 0.00000 0.14547 0.00012 -0.00024 0.15825 0.00012 0.00000 0.01867 0.00003 0.00000 -0.00016 -0.00001 0.00016 0.15812 0.00000 0.00003 0.01875 0.00000 0.00000 0.00000 0.00000 0.00000 0.14547 0.00000 0.00000 0.01861 "PAW+U" part of augmentation waves occupancies Rhoij: Atom # 5 - L=2 ONLY - Spin component 1 1.19066 0.00000 0.00000 -0.00819 0.00000 0.74026 0.00000 0.00000 -0.00493 0.00000 0.00000 0.92276 -0.10116 0.00000 -0.07344 0.00000 0.56401 -0.06428 0.00000 -0.04657 0.00000 -0.10116 1.12847 0.00000 0.07109 0.00000 -0.06648 0.69559 0.00000 0.05166 -0.00819 0.00000 0.00000 1.20281 0.00000 -0.00531 0.00000 0.00000 0.74947 0.00000 0.00000 -0.07344 0.07109 0.00000 1.04496 0.00000 -0.04860 0.05123 0.00000 0.63673 0.74026 0.00000 0.00000 -0.00531 0.00000 0.46129 0.00000 0.00000 -0.00322 0.00000 0.00000 0.56401 -0.06648 0.00000 -0.04860 0.00000 0.34672 -0.04186 0.00000 -0.03066 0.00000 -0.06428 0.69559 0.00000 0.05123 0.00000 -0.04186 0.43073 0.00000 0.03557 -0.00493 0.00000 0.00000 0.74947 0.00000 -0.00322 0.00000 0.00000 0.46809 0.00000 0.00000 -0.04657 0.05166 0.00000 0.63673 0.00000 -0.03066 0.03557 0.00000 0.39044 Atom # 5 - L=2 ONLY - Spin component 2 1.14481 0.00000 0.00000 -0.01878 0.00000 0.71088 0.00000 0.00000 -0.01165 0.00000 0.00000 0.76658 -0.14830 0.00000 -0.09539 0.00000 0.47083 -0.09309 0.00000 -0.05873 0.00000 -0.14830 1.07867 0.00000 0.07403 0.00000 -0.09416 0.66516 0.00000 0.05258 -0.01878 0.00000 0.00000 1.12904 0.00000 -0.01213 0.00000 0.00000 0.70229 0.00000 0.00000 -0.09539 0.07403 0.00000 0.98916 0.00000 -0.06119 0.05205 0.00000 0.60351 0.71088 0.00000 0.00000 -0.01213 0.00000 0.44246 0.00000 0.00000 -0.00755 0.00000 0.00000 0.47083 -0.09416 0.00000 -0.06119 0.00000 0.29109 -0.05876 0.00000 -0.03761 0.00000 -0.09309 0.66516 0.00000 0.05205 0.00000 -0.05876 0.41208 0.00000 0.03557 -0.01165 0.00000 0.00000 0.70229 0.00000 -0.00755 0.00000 0.00000 0.43789 0.00000 0.00000 -0.05873 0.05258 0.00000 0.60351 0.00000 -0.03761 0.03557 0.00000 0.37054 Atom # 6 - L=2 ONLY - Spin component 1 1.19066 0.00000 0.00000 0.00819 0.00000 0.74026 0.00000 0.00000 0.00493 0.00000 0.00000 0.92276 0.10116 0.00000 0.07344 0.00000 0.56401 0.06428 0.00000 0.04657 0.00000 0.10116 1.12847 0.00000 0.07109 0.00000 0.06648 0.69559 0.00000 0.05166 0.00819 0.00000 0.00000 1.20281 0.00000 0.00531 0.00000 0.00000 0.74947 0.00000 0.00000 0.07344 0.07109 0.00000 1.04496 0.00000 0.04860 0.05123 0.00000 0.63673 0.74026 0.00000 0.00000 0.00531 0.00000 0.46129 0.00000 0.00000 0.00322 0.00000 0.00000 0.56401 0.06648 0.00000 0.04860 0.00000 0.34672 0.04186 0.00000 0.03066 0.00000 0.06428 0.69559 0.00000 0.05123 0.00000 0.04186 0.43073 0.00000 0.03557 0.00493 0.00000 0.00000 0.74947 0.00000 0.00322 0.00000 0.00000 0.46809 0.00000 0.00000 0.04657 0.05166 0.00000 0.63673 0.00000 0.03066 0.03557 0.00000 0.39044 Atom # 6 - L=2 ONLY - Spin component 2 1.14481 0.00000 0.00000 0.01878 0.00000 0.71088 0.00000 0.00000 0.01165 0.00000 0.00000 0.76658 0.14830 0.00000 0.09539 0.00000 0.47083 0.09309 0.00000 0.05873 0.00000 0.14830 1.07867 0.00000 0.07403 0.00000 0.09416 0.66516 0.00000 0.05258 0.01878 0.00000 0.00000 1.12904 0.00000 0.01213 0.00000 0.00000 0.70229 0.00000 0.00000 0.09539 0.07403 0.00000 0.98916 0.00000 0.06119 0.05205 0.00000 0.60351 0.71088 0.00000 0.00000 0.01213 0.00000 0.44246 0.00000 0.00000 0.00755 0.00000 0.00000 0.47083 0.09416 0.00000 0.06119 0.00000 0.29109 0.05876 0.00000 0.03761 0.00000 0.09309 0.66516 0.00000 0.05205 0.00000 0.05876 0.41208 0.00000 0.03557 0.01165 0.00000 0.00000 0.70229 0.00000 0.00755 0.00000 0.00000 0.43789 0.00000 0.00000 0.05873 0.05258 0.00000 0.60351 0.00000 0.03761 0.03557 0.00000 0.37054 Atom # 7 - L=2 ONLY - Spin component 1 1.19066 0.00000 0.00000 -0.00819 0.00000 0.74026 0.00000 0.00000 -0.00493 0.00000 0.00000 0.92276 -0.10116 0.00000 -0.07344 0.00000 0.56401 -0.06428 0.00000 -0.04657 0.00000 -0.10116 1.12847 0.00000 0.07109 0.00000 -0.06648 0.69559 0.00000 0.05166 -0.00819 0.00000 0.00000 1.20281 0.00000 -0.00531 0.00000 0.00000 0.74947 0.00000 0.00000 -0.07344 0.07109 0.00000 1.04496 0.00000 -0.04860 0.05123 0.00000 0.63673 0.74026 0.00000 0.00000 -0.00531 0.00000 0.46129 0.00000 0.00000 -0.00322 0.00000 0.00000 0.56401 -0.06648 0.00000 -0.04860 0.00000 0.34672 -0.04186 0.00000 -0.03066 0.00000 -0.06428 0.69559 0.00000 0.05123 0.00000 -0.04186 0.43073 0.00000 0.03557 -0.00493 0.00000 0.00000 0.74947 0.00000 -0.00322 0.00000 0.00000 0.46809 0.00000 0.00000 -0.04657 0.05166 0.00000 0.63673 0.00000 -0.03066 0.03557 0.00000 0.39044 Atom # 7 - L=2 ONLY - Spin component 2 1.14481 0.00000 0.00000 -0.01878 0.00000 0.71088 0.00000 0.00000 -0.01165 0.00000 0.00000 0.76658 -0.14830 0.00000 -0.09539 0.00000 0.47083 -0.09309 0.00000 -0.05873 0.00000 -0.14830 1.07867 0.00000 0.07403 0.00000 -0.09416 0.66516 0.00000 0.05258 -0.01878 0.00000 0.00000 1.12904 0.00000 -0.01213 0.00000 0.00000 0.70229 0.00000 0.00000 -0.09539 0.07403 0.00000 0.98916 0.00000 -0.06119 0.05205 0.00000 0.60351 0.71088 0.00000 0.00000 -0.01213 0.00000 0.44246 0.00000 0.00000 -0.00755 0.00000 0.00000 0.47083 -0.09416 0.00000 -0.06119 0.00000 0.29109 -0.05876 0.00000 -0.03761 0.00000 -0.09309 0.66516 0.00000 0.05205 0.00000 -0.05876 0.41208 0.00000 0.03557 -0.01165 0.00000 0.00000 0.70229 0.00000 -0.00755 0.00000 0.00000 0.43789 0.00000 0.00000 -0.05873 0.05258 0.00000 0.60351 0.00000 -0.03761 0.03557 0.00000 0.37054 Atom # 8 - L=2 ONLY - Spin component 1 1.19066 0.00000 0.00000 0.00819 0.00000 0.74026 0.00000 0.00000 0.00493 0.00000 0.00000 0.92276 0.10116 0.00000 0.07344 0.00000 0.56401 0.06428 0.00000 0.04657 0.00000 0.10116 1.12847 0.00000 0.07109 0.00000 0.06648 0.69559 0.00000 0.05166 0.00819 0.00000 0.00000 1.20281 0.00000 0.00531 0.00000 0.00000 0.74947 0.00000 0.00000 0.07344 0.07109 0.00000 1.04496 0.00000 0.04860 0.05123 0.00000 0.63673 0.74026 0.00000 0.00000 0.00531 0.00000 0.46129 0.00000 0.00000 0.00322 0.00000 0.00000 0.56401 0.06648 0.00000 0.04860 0.00000 0.34672 0.04186 0.00000 0.03066 0.00000 0.06428 0.69559 0.00000 0.05123 0.00000 0.04186 0.43073 0.00000 0.03557 0.00493 0.00000 0.00000 0.74947 0.00000 0.00322 0.00000 0.00000 0.46809 0.00000 0.00000 0.04657 0.05166 0.00000 0.63673 0.00000 0.03066 0.03557 0.00000 0.39044 Atom # 8 - L=2 ONLY - Spin component 2 1.14481 0.00000 0.00000 0.01878 0.00000 0.71088 0.00000 0.00000 0.01165 0.00000 0.00000 0.76658 0.14830 0.00000 0.09539 0.00000 0.47083 0.09309 0.00000 0.05873 0.00000 0.14830 1.07867 0.00000 0.07403 0.00000 0.09416 0.66516 0.00000 0.05258 0.01878 0.00000 0.00000 1.12904 0.00000 0.01213 0.00000 0.00000 0.70229 0.00000 0.00000 0.09539 0.07403 0.00000 0.98916 0.00000 0.06119 0.05205 0.00000 0.60351 0.71088 0.00000 0.00000 0.01213 0.00000 0.44246 0.00000 0.00000 0.00755 0.00000 0.00000 0.47083 0.09416 0.00000 0.06119 0.00000 0.29109 0.05876 0.00000 0.03761 0.00000 0.09309 0.66516 0.00000 0.05205 0.00000 0.05876 0.41208 0.00000 0.03557 0.01165 0.00000 0.00000 0.70229 0.00000 0.00755 0.00000 0.00000 0.43789 0.00000 0.00000 0.05873 0.05258 0.00000 0.60351 0.00000 0.03761 0.03557 0.00000 0.37054 ---------- LDA+U DATA --------------------------------------------------- ====== For Atom 5, occupations for correlated orbitals. lpawu = 2 Atom 5. Occ. for lpawu and for spin 1 = 5.09761 Atom 5. Occ. for lpawu and for spin 2 = 4.74429 => On atom 5, local Mag. for lpawu is -0.353315 == Occupation matrix for correlated orbitals: Occupation matrix for spin 1 1.10745 0.00000 0.00000 -0.00764 0.00000 0.00000 0.85516 -0.09483 0.00000 -0.06897 0.00000 -0.09483 1.04780 0.00000 0.06843 -0.00764 0.00000 0.00000 1.11942 0.00000 0.00000 -0.06897 0.06843 0.00000 0.96777 Occupation matrix for spin 2 1.06447 0.00000 0.00000 -0.01756 0.00000 0.00000 0.71145 -0.13823 0.00000 -0.08889 0.00000 -0.13823 1.00168 0.00000 0.07081 -0.01756 0.00000 0.00000 1.05030 0.00000 0.00000 -0.08889 0.07081 0.00000 0.91639 ====== For Atom 6, occupations for correlated orbitals. lpawu = 2 Atom 6. Occ. for lpawu and for spin 1 = 5.09761 Atom 6. Occ. for lpawu and for spin 2 = 4.74429 => On atom 6, local Mag. for lpawu is -0.353315 == Occupation matrix for correlated orbitals: Occupation matrix for spin 1 1.10745 0.00000 0.00000 0.00764 0.00000 0.00000 0.85516 0.09483 0.00000 0.06897 0.00000 0.09483 1.04780 0.00000 0.06843 0.00764 0.00000 0.00000 1.11942 0.00000 0.00000 0.06897 0.06843 0.00000 0.96777 Occupation matrix for spin 2 1.06447 0.00000 0.00000 0.01756 0.00000 0.00000 0.71145 0.13823 0.00000 0.08889 0.00000 0.13823 1.00168 0.00000 0.07081 0.01756 0.00000 0.00000 1.05030 0.00000 0.00000 0.08889 0.07081 0.00000 0.91639 ====== For Atom 7, occupations for correlated orbitals. lpawu = 2 Atom 7. Occ. for lpawu and for spin 1 = 5.09761 Atom 7. Occ. for lpawu and for spin 2 = 4.74429 => On atom 7, local Mag. for lpawu is -0.353315 == Occupation matrix for correlated orbitals: Occupation matrix for spin 1 1.10745 0.00000 0.00000 -0.00764 0.00000 0.00000 0.85516 -0.09483 0.00000 -0.06897 0.00000 -0.09483 1.04780 0.00000 0.06843 -0.00764 0.00000 0.00000 1.11942 0.00000 0.00000 -0.06897 0.06843 0.00000 0.96777 Occupation matrix for spin 2 1.06447 0.00000 0.00000 -0.01756 0.00000 0.00000 0.71145 -0.13823 0.00000 -0.08889 0.00000 -0.13823 1.00168 0.00000 0.07081 -0.01756 0.00000 0.00000 1.05030 0.00000 0.00000 -0.08889 0.07081 0.00000 0.91639 ====== For Atom 8, occupations for correlated orbitals. lpawu = 2 Atom 8. Occ. for lpawu and for spin 1 = 5.09761 Atom 8. Occ. for lpawu and for spin 2 = 4.74429 => On atom 8, local Mag. for lpawu is -0.353315 == Occupation matrix for correlated orbitals: Occupation matrix for spin 1 1.10745 0.00000 0.00000 0.00764 0.00000 0.00000 0.85516 0.09483 0.00000 0.06897 0.00000 0.09483 1.04780 0.00000 0.06843 0.00764 0.00000 0.00000 1.11942 0.00000 0.00000 0.06897 0.06843 0.00000 0.96777 Occupation matrix for spin 2 1.06447 0.00000 0.00000 0.01756 0.00000 0.00000 0.71145 0.13823 0.00000 0.08889 0.00000 0.13823 1.00168 0.00000 0.07081 0.01756 0.00000 0.00000 1.05030 0.00000 0.00000 0.08889 0.07081 0.00000 0.91639 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 25.526E-10; max= 61.451E-08 reduced coordinates (array xred) for 24 atoms 0.000000000000 0.352350000000 0.361500000000 0.000000000000 0.647650000000 0.861500000000 0.500000000000 0.852350000000 0.361500000000 0.500000000000 0.147650000000 0.861500000000 -0.000000000000 0.086830000000 0.324100000000 0.000000000000 0.913170000000 0.824100000000 0.500000000000 0.586830000000 0.324100000000 0.500000000000 0.413170000000 0.824100000000 0.000000000000 0.028500000000 0.000000000000 0.000000000000 0.971500000000 0.500000000000 0.500000000000 0.528500000000 0.000000000000 0.500000000000 0.471500000000 0.500000000000 0.000000000000 0.167400000000 0.594600000000 0.000000000000 0.832600000000 0.094600000000 0.500000000000 0.667400000000 0.594600000000 0.500000000000 0.332600000000 0.094600000000 0.000000000000 0.198300000000 0.123800000000 -0.000000000000 0.801700000000 0.623800000000 0.500000000000 0.698300000000 0.123800000000 0.500000000000 0.301700000000 0.623800000000 0.000000000000 0.577300000000 0.312100000000 0.000000000000 0.422700000000 0.812100000000 0.500000000000 0.077300000000 0.312100000000 0.500000000000 0.922700000000 0.812100000000 rms dE/dt= 8.3742E-01; max dE/dt= 2.0977E+00; dE/dt below (all hartree) 1 -0.000000000000 -0.437414901210 -0.067429732649 2 0.000000000000 0.437414901210 -0.067429732649 3 -0.000000000000 -0.437414901210 -0.067429732649 4 -0.000000000000 0.437414901210 -0.067429732649 5 0.000000000000 1.916628516989 0.280174691885 6 0.000000000000 -1.916628516989 0.280174691885 7 0.000000000000 1.916628516989 0.280174691885 8 0.000000000000 -1.916628516989 0.280174691885 9 0.000000000000 1.452547867019 -0.235818633308 10 0.000000000000 -1.452547867019 -0.235818633308 11 0.000000000000 1.452547867019 -0.235818633308 12 0.000000000000 -1.452547867019 -0.235818633308 13 0.000000000000 1.196667705907 0.551448676540 14 0.000000000000 -1.196667705907 0.551448676540 15 0.000000000000 1.196667705907 0.551448676540 16 0.000000000000 -1.196667705907 0.551448676540 17 -0.000000000000 2.097690400339 -0.534034234654 18 0.000000000000 -2.097690400339 -0.534034234654 19 -0.000000000000 2.097690400339 -0.534034234654 20 0.000000000000 -2.097690400339 -0.534034234654 21 0.000000000000 -0.296345111163 0.001027290866 22 0.000000000000 0.296345111163 0.001027290866 23 -0.000000000000 -0.296345111163 0.001027290866 24 0.000000000000 0.296345111163 0.001027290866 cartesian coordinates (angstrom) at end: 1 0.00000000000000 5.10515403905027 2.09662126752192 2 0.00000000000000 9.38371793214392 4.99651237059512 3 2.07702054371575 12.34959002464737 2.09662126752192 4 2.07702054371575 2.13928194654682 4.99651237059512 5 0.00000000000000 1.25806875325879 1.87970941301205 6 0.00000000000000 13.23080321793540 4.77960051608525 7 2.07702054371575 8.50250473885589 1.87970941301205 8 2.07702054371575 5.98636723233831 4.77960051608525 9 0.00000000000000 0.41293285117903 0.00000000000000 10 0.00000000000000 14.07593912001516 2.89989110307320 11 2.07702054371575 7.65736883677613 0.00000000000000 12 2.07702054371575 6.83150313441806 2.89989110307320 13 0.00000000000000 2.42543716797791 3.44855049977465 14 0.00000000000000 12.06343480321629 0.54865939670145 15 2.07702054371575 9.66987315357501 3.44855049977465 16 2.07702054371575 4.81899881761919 0.54865939670145 17 0.00000000000000 2.87314331188781 0.71801303712092 18 0.00000000000000 11.61572865930639 3.61790414019412 19 2.07702054371575 10.11757929748491 0.71801303712092 20 2.07702054371575 4.37129267370929 3.61790414019412 21 0.00000000000000 8.36442578897041 1.81011202653829 22 0.00000000000000 6.12444618222379 4.71000312961149 23 2.07702054371575 1.11998980337331 1.81011202653829 24 2.07702054371575 13.36888216782089 4.71000312961149 cartesian forces (hartree/bohr) at end: 1 0.00000000000000 0.01597570859056 0.00608191080559 2 -0.00000000000000 -0.01597570859056 0.00608191080559 3 0.00000000000000 0.01597570859056 0.00608191080559 4 0.00000000000000 -0.01597570859056 0.00608191080559 5 -0.00000000000000 -0.07000104152625 -0.02563382135996 6 0.00000000000000 0.07000104152625 -0.02563382135996 7 -0.00000000000000 -0.07000104152625 -0.02563382135996 8 0.00000000000000 0.07000104152625 -0.02563382135996 9 0.00000000000000 -0.05305141954051 0.02144586159563 10 0.00000000000000 0.05305141954051 0.02144586159563 11 0.00000000000000 -0.05305141954051 0.02144586159563 12 0.00000000000000 0.05305141954051 0.02144586159563 13 -0.00000000000000 -0.04370590598639 -0.05038509733214 14 0.00000000000000 0.04370590598639 -0.05038509733214 15 -0.00000000000000 -0.04370590598639 -0.05038509733214 16 -0.00000000000000 0.04370590598639 -0.05038509733214 17 0.00000000000000 -0.07661396641123 0.04865531427316 18 -0.00000000000000 0.07661396641123 0.04865531427316 19 0.00000000000000 -0.07661396641123 0.04865531427316 20 -0.00000000000000 0.07661396641123 0.04865531427316 21 0.00000000000000 0.01082341530910 -0.00016416798227 22 0.00000000000000 -0.01082341530910 -0.00016416798227 23 0.00000000000000 0.01082341530910 -0.00016416798227 24 0.00000000000000 -0.01082341530910 -0.00016416798227 frms,max,avg= 3.4902170E-02 7.6613966E-02 0.000E+00 0.000E+00 7.044E-05 h/b cartesian forces (eV/Angstrom) at end: 1 0.00000000000000 0.82150389668439 0.31274440177437 2 -0.00000000000000 -0.82150389668439 0.31274440177437 3 0.00000000000000 0.82150389668439 0.31274440177437 4 0.00000000000000 -0.82150389668439 0.31274440177437 5 -0.00000000000000 -3.59959798088412 -1.31814398182999 6 0.00000000000000 3.59959798088412 -1.31814398182999 7 -0.00000000000000 -3.59959798088412 -1.31814398182999 8 0.00000000000000 3.59959798088412 -1.31814398182999 9 0.00000000000000 -2.72801344804925 1.10279045018220 10 0.00000000000000 2.72801344804925 1.10279045018220 11 0.00000000000000 -2.72801344804925 1.10279045018220 12 0.00000000000000 2.72801344804925 1.10279045018220 13 -0.00000000000000 -2.24744785950571 -2.59090565895983 14 0.00000000000000 2.24744785950571 -2.59090565895983 15 -0.00000000000000 -2.24744785950571 -2.59090565895983 16 -0.00000000000000 2.24744785950571 -2.59090565895983 17 0.00000000000000 -3.93964822220511 2.50195664519182 18 -0.00000000000000 3.93964822220511 2.50195664519181 19 0.00000000000000 -3.93964822220511 2.50195664519182 20 -0.00000000000000 3.93964822220511 2.50195664519181 21 0.00000000000000 0.55656234598022 -0.00844185635857 22 0.00000000000000 -0.55656234598022 -0.00844185635857 23 0.00000000000000 0.55656234598022 -0.00844185635857 24 0.00000000000000 -0.55656234598022 -0.00844185635857 frms,max,avg= 1.7947416E+00 3.9396482E+00 0.000E+00 0.000E+00 3.622E-03 e/A length scales= 7.850000000000 27.380000000000 10.960000000000 bohr = 4.154041087431 14.488871971194 5.799782206146 angstroms Fermi (or HOMO) energy (hartree) = 0.13245 Average Vxc (hartree)= -0.39202 Magnetization (Bohr magneton)= 1.41624734E+00 Total spin up = 1.12708124E+02 Total spin down = 1.11291876E+02 Eigenvalues (hartree) for nkpt= 8 k points, SPIN UP: kpt# 1, nband=120, wtk= 0.29630, kpt= 0.1667 0.1667 0.1667 (reduced coord) -5.55219 -5.55084 -5.54972 -5.54908 -3.18843 -3.16162 -3.15692 -3.15479 -3.15107 -3.14176 -3.13017 -3.12248 -3.11291 -3.11179 -3.09891 -3.09000 -0.89511 -0.89219 -0.88943 -0.88471 -0.88041 -0.87958 -0.87400 -0.87351 -0.87060 -0.87036 -0.86572 -0.86549 -0.83902 -0.83789 -0.83678 -0.83656 -0.83125 -0.83040 -0.82558 -0.82501 -0.30662 -0.30610 -0.30573 -0.30516 -0.30011 -0.29952 -0.29884 -0.29869 -0.29787 -0.29700 -0.29578 -0.29534 -0.20842 -0.20784 -0.17868 -0.17211 -0.15593 -0.15057 -0.14729 -0.14112 -0.13169 -0.12709 -0.11472 -0.11217 -0.10819 -0.10719 -0.10549 -0.10291 -0.09811 -0.09699 -0.08921 -0.08558 -0.08110 -0.07866 -0.07632 -0.07589 -0.07482 -0.07358 -0.06903 -0.06683 -0.06527 -0.06242 -0.06070 -0.05641 -0.05599 -0.05082 -0.05040 -0.04947 -0.04508 -0.04289 -0.04167 -0.03735 -0.03073 -0.02734 -0.02688 -0.02524 -0.02429 -0.02214 -0.02160 -0.01809 0.03281 0.04687 0.05856 0.06562 0.07364 0.07560 0.07781 0.08171 0.08804 0.08878 0.09713 0.10202 0.10531 0.11108 0.12197 0.12201 0.14294 0.15041 0.16047 0.17249 0.20288 0.20685 0.24642 0.26672 occupation numbers for kpt# 1 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 prteigrs : prtvol=0 or 1, do not print more k-points. Eigenvalues (hartree) for nkpt= 8 k points, SPIN DOWN: kpt# 1, nband=120, wtk= 0.29630, kpt= 0.1667 0.1667 0.1667 (reduced coord) -5.54493 -5.54358 -5.54246 -5.54182 -3.18016 -3.15333 -3.14843 -3.14640 -3.14228 -3.13325 -3.12165 -3.11465 -3.10538 -3.10465 -3.09139 -3.08204 -0.89433 -0.89141 -0.88861 -0.88383 -0.87944 -0.87871 -0.87300 -0.87259 -0.87000 -0.86971 -0.86487 -0.86464 -0.83833 -0.83717 -0.83583 -0.83557 -0.83080 -0.82994 -0.82536 -0.82476 -0.30651 -0.30602 -0.30565 -0.30508 -0.30004 -0.29947 -0.29879 -0.29863 -0.29779 -0.29694 -0.29573 -0.29528 -0.20604 -0.20538 -0.17603 -0.16898 -0.15282 -0.14787 -0.14435 -0.13818 -0.12974 -0.12540 -0.11320 -0.11070 -0.10645 -0.10568 -0.10393 -0.10166 -0.09683 -0.09544 -0.08802 -0.08457 -0.07998 -0.07768 -0.07525 -0.07475 -0.07379 -0.07252 -0.06804 -0.06595 -0.06446 -0.06144 -0.05978 -0.05551 -0.05509 -0.05009 -0.04960 -0.04879 -0.04427 -0.04206 -0.04085 -0.03652 -0.02988 -0.02644 -0.02588 -0.02432 -0.02330 -0.02125 -0.02072 -0.01725 0.03925 0.05337 0.06500 0.07220 0.08068 0.08317 0.08484 0.08867 0.09502 0.09542 0.10449 0.10874 0.11172 0.11746 0.12935 0.12981 0.14934 0.15647 0.16503 0.17761 0.20988 0.21369 0.24944 0.27039 occupation numbers for kpt# 1 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.04104 1.06201 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 prteigrs : prtvol=0 or 1, do not print more k-points. -------------------------------------------------------------------------------- Components of total free energy (in Hartree) : Kinetic energy = 3.62206331877069E+02 Hartree energy = 3.71516263503749E+02 XC energy = -1.14783244965451E+02 Ewald energy = -6.34113138599085E+02 PspCore energy = 3.94714436570162E+01 Loc. psp. energy= -1.07421122084820E+03 Spherical terms = -6.51511942353656E+01 >>>>> Internal E= -1.11506475961027E+03 -kT*entropy = 1.53492746174563E-04 >>>>>>>>> Etotal= -1.11506460611752E+03 "Double-counting" decomposition of free energy: Band energy = -1.66736794989536E+02 Ewald energy = -6.34113138599085E+02 PspCore energy = 3.94714436570162E+01 Dble-C XC-energy= -3.36418364138426E+02 Spherical terms = -1.72640343813254E+01 >>>>> Internal E= -1.11506088845136E+03 -kT*entropy = 1.53492746174563E-04 >>>> Etotal (DC)= -1.11506073495861E+03 >Total energy in eV = -3.03424510257637E+04 >Total DC energy in eV = -3.03423456861725E+04 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 6.59224933E-02 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 6.49183551E-02 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 6.48676063E-02 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -1.9193E+03 GPa] - sigma(1 1)= 1.93950639E+03 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 1.90996363E+03 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 1.90847055E+03 sigma(2 1)= 0.00000000E+00 == END DATASET(S) ============================================================== ================================================================================ -outvars: echo values of variables after computation -------- acell 7.8500000000E+00 2.7380000000E+01 1.0960000000E+01 Bohr amu 1.37327000E+02 5.86900000E+01 1.89984032E+01 ecut 8.00000000E+00 Hartree etotal -1.1150607350E+03 fcart 4.1403996872E-28 1.5975708591E-02 6.0819108056E-03 -4.9026407240E-29 -1.5975708591E-02 6.0819108056E-03 4.1403996872E-28 1.5975708591E-02 6.0819108056E-03 3.6258814917E-28 -1.5975708591E-02 6.0819108056E-03 -4.9026407240E-29 -7.0001041526E-02 -2.5633821360E-02 1.5678087096E-28 7.0001041526E-02 -2.5633821360E-02 -4.9026407240E-29 -7.0001041526E-02 -2.5633821360E-02 1.5678087096E-28 7.0001041526E-02 -2.5633821360E-02 1.5678087096E-28 -5.3051419541E-02 2.1445861596E-02 5.3877231861E-29 5.3051419541E-02 2.1445861596E-02 1.5678087096E-28 -5.3051419541E-02 2.1445861596E-02 5.3877231861E-29 5.3051419541E-02 2.1445861596E-02 -1.0780627983E-27 -4.3705905986E-02 -5.0385097332E-02 1.5678087096E-28 4.3705905986E-02 -5.0385097332E-02 -1.0780627983E-27 -4.3705905986E-02 -5.0385097332E-02 -2.5483368544E-28 4.3705905986E-02 -5.0385097332E-02 2.5968451006E-28 -7.6613966411E-02 4.8655314273E-02 -2.5483368544E-28 7.6613966411E-02 4.8655314273E-02 2.5968451006E-28 -7.6613966411E-02 4.8655314273E-02 -2.5483368544E-28 7.6613966411E-02 4.8655314273E-02 2.4254123108E-30 1.0823415309E-02 -1.6416798227E-04 1.0532905141E-28 -1.0823415309E-02 -1.6416798227E-04 3.1113632962E-28 1.0823415309E-02 -1.6416798227E-04 4.7119155954E-29 -1.0823415309E-02 -1.6416798227E-04 - fftalg 312 istwfk 0 0 0 0 0 0 0 9 ixc 7 kpt 1.66666667E-01 1.66666667E-01 1.66666667E-01 5.00000000E-01 1.66666667E-01 1.66666667E-01 1.66666667E-01 5.00000000E-01 1.66666667E-01 5.00000000E-01 5.00000000E-01 1.66666667E-01 1.66666667E-01 1.66666667E-01 5.00000000E-01 5.00000000E-01 1.66666667E-01 5.00000000E-01 1.66666667E-01 5.00000000E-01 5.00000000E-01 5.00000000E-01 5.00000000E-01 5.00000000E-01 kptrlatt 3 0 0 0 3 0 0 0 3 kptrlen 2.35500000E+01 lpawu -1 2 -1 P mkmem 8 natom 24 nband 120 ngfft 20 72 30 ngfftdg 32 120 48 nkpt 8 nspden 2 nsppol 2 nstep 15 nsym 8 ntypat 3 occ 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.022442 1.022442 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.015622 1.015622 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 0.084582 0.084582 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.024034 1.024034 0.775227 0.775227 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.010301 1.010301 1.010301 1.010301 0.000000 0.000000 0.000000 0.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.041045 1.062011 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 0.001779 0.001779 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000003 1.000003 0.002262 0.002262 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.002586 1.002586 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 0.000020 0.000020 0.000001 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 0.001666 0.001666 0.001666 0.001666 0.000000 0.000000 0.000000 0.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000002 1.000002 1.000002 1.000002 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 occopt 4 pawecutdg 2.00000000E+01 Hartree prteig 0 shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01 spinat 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 2.0000000000E+00 0.0000000000E+00 0.0000000000E+00 2.0000000000E+00 0.0000000000E+00 0.0000000000E+00 2.0000000000E+00 0.0000000000E+00 0.0000000000E+00 2.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten 6.5922493285E-02 6.4918355076E-02 6.4867606293E-02 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 symrel 1 0 0 0 1 0 0 0 1 1 0 0 0 1 0 0 0 1 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 tnons 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.0000000 0.0000000 -0.0000000 0.5000000 0.5000000 0.5000000 0.5000000 0.0000000 -0.0000000 0.5000000 0.5000000 0.5000000 0.5000000 -0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.0000000 tolvrs 1.00000000E-11 tsmear 1.83746627E-03 Hartree typat 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 usepawu 1 useylm 1 wtk 0.29630 0.14815 0.14815 0.07407 0.14815 0.07407 0.07407 0.03704 xangst 4.4098155387E-16 5.1051540391E+00 2.0966212675E+00 8.8053515056E-16 9.3837179321E+00 4.9965123706E+00 2.0770205437E+00 1.2349590025E+01 2.0966212675E+00 2.0770205437E+00 2.1392819465E+00 4.9965123706E+00 1.9213349939E-16 1.2580687533E+00 1.8797094130E+00 1.1028191642E-15 1.3230803218E+01 4.7796005161E+00 2.0770205437E+00 8.5025047389E+00 1.8797094130E+00 2.0770205437E+00 5.9863672323E+00 4.7796005161E+00 2.5284844723E-17 4.1293285118E-01 0.0000000000E+00 1.0394698073E-15 1.4075939120E+01 2.8998911031E+00 2.0770205437E+00 7.6573688368E+00 0.0000000000E+00 2.0770205437E+00 6.8315031344E+00 2.8998911031E+00 3.5967800978E-16 2.4254371680E+00 3.4485504998E+00 7.7226803962E-16 1.2063434803E+01 5.4865939670E-01 2.0770205437E+00 9.6698731536E+00 3.4485504998E+00 2.0770205437E+00 4.8189988176E+00 5.4865939670E-01 2.1989490640E-16 2.8731433119E+00 7.1801303712E-01 9.3279098236E-16 1.1615728659E+01 3.6179041402E+00 2.0770205437E+00 1.0117579297E+01 7.1801303712E-01 2.0770205437E+00 4.3712926737E+00 3.6179041402E+00 6.2301075843E-16 8.3644257890E+00 1.8101120265E+00 6.6341868351E-16 6.1244461822E+00 4.7100031296E+00 2.0770205437E+00 1.1199898034E+00 1.8101120265E+00 2.0770205437E+00 1.3368882168E+01 4.7100031296E+00 xcart 8.3333436647E-16 9.6473430000E+00 3.9620400000E+00 1.6639702849E-15 1.7732657000E+01 9.4420400000E+00 3.9250000000E+00 2.3337343000E+01 3.9620400000E+00 3.9250000000E+00 4.0426570000E+00 9.4420400000E+00 3.6307969480E-16 2.3774054000E+00 3.5521360000E+00 2.0840261945E-15 2.5002594600E+01 9.0321360000E+00 3.9250000000E+00 1.6067405400E+01 3.5521360000E+00 3.9250000000E+00 1.1312594600E+01 9.0321360000E+00 4.7781431839E-17 7.8033000000E-01 0.0000000000E+00 1.9643132592E-15 2.6599670000E+01 5.4800000000E+00 3.9250000000E+00 1.4470330000E+01 0.0000000000E+00 3.9250000000E+00 1.2909670000E+01 5.4800000000E+00 6.7969293450E-16 4.5834120000E+00 6.5168160000E+00 1.4593750961E-15 2.2796588000E+01 1.0368160000E+00 3.9250000000E+00 1.8273412000E+01 6.5168160000E+00 3.9250000000E+00 9.1065880000E+00 1.0368160000E+00 4.1554115112E-16 5.4294540000E+00 1.3568480000E+00 1.7627194959E-15 2.1950546000E+01 6.8368480000E+00 3.9250000000E+00 1.9119454000E+01 1.3568480000E+00 3.9250000000E+00 8.2605460000E+00 6.8368480000E+00 1.1773197113E-15 1.5806474000E+01 3.4206160000E+00 1.2536796233E-15 1.1573526000E+01 8.9006160000E+00 3.9250000000E+00 2.1164740000E+00 3.4206160000E+00 3.9250000000E+00 2.5263526000E+01 8.9006160000E+00 xred 1.9329409730E-32 3.5235000000E-01 3.6150000000E-01 2.9747378729E-32 6.4765000000E-01 8.6150000000E-01 5.0000000000E-01 8.5235000000E-01 3.6150000000E-01 5.0000000000E-01 1.4765000000E-01 8.6150000000E-01 -3.0651636165E-33 8.6830000000E-02 3.2410000000E-01 3.4703656280E-32 9.1317000000E-01 8.2410000000E-01 5.0000000000E-01 5.8683000000E-01 3.2410000000E-01 5.0000000000E-01 4.1317000000E-01 8.2410000000E-01 8.7751490748E-34 2.8500000000E-02 0.0000000000E+00 1.0417968999E-32 9.7150000000E-01 5.0000000000E-01 5.0000000000E-01 5.2850000000E-01 0.0000000000E+00 5.0000000000E-01 4.7150000000E-01 5.0000000000E-01 1.0944960169E-32 1.6740000000E-01 5.9460000000E-01 2.3446880352E-32 8.3260000000E-01 9.4600000000E-02 5.0000000000E-01 6.6740000000E-01 5.9460000000E-01 5.0000000000E-01 3.3260000000E-01 9.4600000000E-02 7.3471684692E-33 1.9830000000E-01 1.2380000000E-01 -7.0780359707E-33 8.0170000000E-01 6.2380000000E-01 5.0000000000E-01 6.9830000000E-01 1.2380000000E-01 5.0000000000E-01 3.0170000000E-01 6.2380000000E-01 2.2408642899E-32 5.7730000000E-01 3.1210000000E-01 3.2444071596E-32 4.2270000000E-01 8.1210000000E-01 5.0000000000E-01 7.7300000000E-02 3.1210000000E-01 5.0000000000E-01 9.2270000000E-01 8.1210000000E-01 znucl 56.00000 28.00000 9.00000 ================================================================================ - Timing analysis has been suppressed with timopt=0 ================================================================================ Suggested references for the acknowledgment of ABINIT usage. The users of ABINIT have little formal obligations with respect to the ABINIT group (those specified in the GNU General Public License, http://www.gnu.org/copyleft/gpl.txt). However, it is common practice in the scientific literature, to acknowledge the efforts of people that have made the research possible. In this spirit, please find below suggested citations of work written by ABINIT developers, corresponding to implementations inside of ABINIT that you have used in the present run. Note also that it will be of great value to readers of publications presenting these results, to read papers enabling them to understand the theoretical formalism and details of the ABINIT implementation. For information on why they are suggested, see also https://docs.abinit.org/theory/acknowledgments. - - [1] Gamma and beta cerium: LDA+U calculations of ground-state parameters. - B. Amadon, F. Jollet and M. Torrent, Phys. Rev. B 77, 155104 (2008). - Comment : LDA+U calculations, usepawu/=0. Strong suggestion to cite this paper. - DOI and bibtex : see https://docs.abinit.org/theory/bibliography/#amadon2008a - - [2] Implementation of the Projector Augmented-Wave Method in the ABINIT code. - M. Torrent, F. Jollet, F. Bottin, G. Zerah, and X. Gonze Comput. Mat. Science 42, 337, (2008). - Comment : PAW calculations. Strong suggestion to cite this paper. - DOI and bibtex : see https://docs.abinit.org/theory/bibliography/#torrent2008 - - [3] Recent developments in the ABINIT software package. - Computer Phys. Comm. 205, 106 (2016). - X.Gonze, F.Jollet, F.Abreu Araujo, D.Adams, B.Amadon, T.Applencourt, - C.Audouze, J.-M.Beuken, J.Bieder, A.Bokhanchuk, E.Bousquet, F.Bruneval - D.Caliste, M.Cote, F.Dahm, F.Da Pieve, M.Delaveau, M.Di Gennaro, - B.Dorado, C.Espejo, G.Geneste, L.Genovese, A.Gerossier, M.Giantomassi, - Y.Gillet, D.R.Hamann, L.He, G.Jomard, J.Laflamme Janssen, S.Le Roux, - A.Levitt, A.Lherbier, F.Liu, I.Lukacevic, A.Martin, C.Martins, - M.J.T.Oliveira, S.Ponce, Y.Pouillon, T.Rangel, G.-M.Rignanese, - A.H.Romero, B.Rousseau, O.Rubel, A.A.Shukri, M.Stankovski, M.Torrent, - M.J.Van Setten, B.Van Troeye, M.J.Verstraete, D.Waroquier, J.Wiktor, - B.Xu, A.Zhou, J.W.Zwanziger. - Comment : the fourth generic paper describing the ABINIT project. - Note that a version of this paper, that is not formatted for Computer Phys. Comm. - is available at https://www.abinit.org/about/ABINIT16.pdf . - The licence allows the authors to put it on the Web. - DOI and bibtex : see https://docs.abinit.org/theory/bibliography/#gonze2016 - - [4] ABINIT : First-principles approach of materials and nanosystem properties. - Computer Phys. Comm. 180, 2582-2615 (2009). - X. Gonze, B. Amadon, P.-M. Anglade, J.-M. Beuken, F. Bottin, P. Boulanger, F. Bruneval, - D. Caliste, R. Caracas, M. Cote, T. Deutsch, L. Genovese, Ph. Ghosez, M. Giantomassi - S. Goedecker, D.R. Hamann, P. Hermet, F. Jollet, G. Jomard, S. Leroux, M. Mancini, S. Mazevet, - M.J.T. Oliveira, G. Onida, Y. Pouillon, T. Rangel, G.-M. Rignanese, D. Sangalli, R. Shaltaf, - M. Torrent, M.J. Verstraete, G. Zerah, J.W. Zwanziger - Comment : the third generic paper describing the ABINIT project. - Note that a version of this paper, that is not formatted for Computer Phys. Comm. - is available at https://www.abinit.org/about/ABINIT_CPC_v10.pdf . - The licence allows the authors to put it on the Web. - DOI and bibtex : see https://docs.abinit.org/theory/bibliography/#gonze2009 - - [5] A brief introduction to the ABINIT software package. - Z. Kristallogr. 220, 558-562 (2005). - X. Gonze, G.-M. Rignanese, M. Verstraete, J.-M. Beuken, Y. Pouillon, R. Caracas, F. Jollet, - M. Torrent, G. Zerah, M. Mikami, Ph. Ghosez, M. Veithen, J.-Y. Raty, V. Olevano, F. Bruneval, - L. Reining, R. Godby, G. Onida, D.R. Hamann, and D.C. Allan. - Comment : the second generic paper describing the ABINIT project. Note that this paper - should be cited especially if you are using the GW part of ABINIT, as several authors - of this part are not in the list of authors of the first or third paper. - The .pdf of the latter paper is available at https://www.abinit.org/about/zfk_0505-06_558-562.pdf. - Note that it should not redistributed (Copyright by Oldenburg Wissenshaftverlag, - the licence allows the authors to put it on the Web). - DOI and bibtex : see https://docs.abinit.org/theory/bibliography/#gonze2005 - - Proc. 0 individual time (sec): cpu= 1060.3 wall= 1060.4 ================================================================================ Calculation completed. .Delivered 2 WARNINGs and 2 COMMENTs to log file. +Overall time at end (sec) : cpu= 1060.3 wall= 1060.4