#GaAs crystal : ground-state with few bands, #First dataset : SC run with kpoints in the IBZ nband 26 nstep 30 irdwfk 0 prtwant 2 w90iniprj 2 useylm 1 # prtdos 3 #Data common to all datasets kptopt 0 nshiftk 1 shiftk 0.0 0.0 0.0 # kptopt 2 # ngkpt 2 2 2 ! This is much too low : should be at least 24x24x24 kpt 0.00000 0.00000 0.00000 ! K-points list 0.00000 0.00000 0.50000 0.00000 0.50000 0.00000 0.00000 0.50000 0.50000 0.50000 0.00000 0.00000 0.50000 0.00000 0.50000 0.50000 0.50000 0.00000 0.50000 0.50000 0.50000 nkpt 8 istwfk 8*1 acell 3*10.60 amu 69.72 74.9216 diemac 10.0 ecut 10.00 ! This is also too low pawecutdg 20.0 # pawecutdg 40.00 ! This is also too low ixc 1 natom 2 ntypat 2 rprim 0 .5 .5 .5 0 .5 .5 .5 0 xred 3*0.00d0 3*0.25d0 typat 1 2 tolwfr 1.e-10 znucl 31 33 pp_dirpath "$ABI_PSPDIR" pseudos "31Ga_LDA_abinit, 33As_LDA_abinit" #%% #%% [setup] #%% executable = abinit #%% [files] #%% files_to_test = #%% t02.out, tolnlines = 15, tolabs = 3.50e-02, tolrel = 9.50e-01 #%% extra_inputs = t02o_w90.win #%% [paral_info] #%% max_nprocs = 8 #%% [extra_info] #%% authors = Unknown #%% keywords = PAW #%% description = The same as in 01 but using PAW. #%% topics = Wannier #%%