ndtset 3 nspinor1 1 nband1 6 nspinor2 2 nband2 12 nspinor3 1 nsppol3 2 spinat3 0 0 0 nband3 6 so_psp 0 ecut 6 occopt 7 tsmear 0.001 ngkpt 4 4 4 shiftk 0 0 0 prtdos 3 ntypat 1 typat 1 znucl 77 natom 1 rprim 0 0.5 0.5 0.5 0 0.5 0.5 0.5 0 acell 3*3.840 Angstr toldfe 1.e-10 xred 0 0 0 pp_dirpath "$ABI_PSPDIR" pseudos "77Ir.GGA.fhi" #%% #%% [setup] #%% executable = abinit #%% [files] #%% files_to_test = #%% t06.out, tolnlines = 0, tolabs = 0.0e-8, tolrel = 0.0e-3, fld_options = -easy; #%% t06o_DS1_DOS_AT0001, tolnlines = 100, tolabs = 2.0e-4, tolrel = 1.0e-4; #%% t06o_DS2_DOS_AT0001, tolnlines = 100, tolabs = 2.0e-4, tolrel = 1.0e-4; #%% t06o_DS3_DOS_AT0001, tolnlines = 116, tolabs = 2.0e-4, tolrel = 1.0e-4 #%% [paral_info] #%% max_nprocs = 8 #%% [extra_info] #%% authors = M. Verstraete #%% keywords = PARTIAL_DOS #%% description = test partial dos calculation with spinors (previously not enabled) and spin #%% polarization while we are at it #%% topics = spinpolarisation #%%