#GaAs crystal : ground-state with few bands, builtintest 7 #First dataset : SC run with kpoints in the IBZ nband 8 nstep 2 irdwfk 0 prtwant 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 4.00 ! This is also too low # 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 "PseudosTM_pwteter/31ga.pspnc, PseudosTM_pwteter/33as.pspnc" #%% #%% [setup] #%% executable = abinit #%% [files] #%% files_to_test = t00.abo, tolnlines=5, tolabs=2.3e-05, tolrel=4.00e-04 #%% extra_inputs = t00o_w90.win #%% [paral_info] #%% max_nprocs = 1 #%% [extra_info] #%% keywords = #%% description = GaAs crystal with few bands. Very quick built-in test, to check that Wannier90 is installed. #%%