# FCC Ni, ferromagnetic. # Use two datasets to test start again from a # previous unconverged calculation # ecut much too low : stresses will be completely wrong ndtset 2 getwfk2 1 acell 3*6.6496 rprim 0.0 0.5 0.5 0.5 0.0 0.5 0.5 0.5 0.0 ntypat 1 znucl 28.0 natom 1 typat 1 xred 0.0 0.0 0.0 nsppol 2 spinat 0.0 0.0 0.5 nstep 8 toldfe 1.0d-12 diemac 12 ecut 20.0 ixc 11 #To be tested occopt 7 tsmear 0.01 nband 6 # the seventh bands are not needed kptopt 1 ngkpt 4 4 4 nshiftk 4 shiftk 0.5 0.5 0.5 0.5 0.0 0.0 0.0 0.5 0.0 0.0 0.0 0.5 pp_dirpath "$ABI_PSPDIR" pseudos "PseudosTM_pwteter/28ni.pspnc" #%% #%% [setup] #%% executable = abinit #%% [files] #%% files_to_test = #%% t83.out, tolnlines = 85, tolabs = 1.100e-03, tolrel = 1.100e-03, fld_options = -easy #%% [paral_info] #%% max_nprocs = 20 #%% [extra_info] #%% keywords = #%% authors = Unknown #%% description = #%% Ni, FCC structure. #%% Ferromagnetic phase, compute the magnetic moment in GGA. #%% Check the convergence, and make a restart. #%% Note that the pseudopotential is NOT a GGA psp. #%%