ngfft 18 18 18 ngfftdg 36 36 36 ndtset 9 jdtset 1 2 3 4 5 6 7 8 9 occopt1 0 nkpt1 1 istwfk1 1 toldfe1 1.0d-10 occopt2 7 tsmear2 0.001 nkpt2 1 istwfk2 1 toldfe2 1.0d-10 occopt3 0 kptopt3 1 kptrlatt3 2 0 0 0 2 0 0 0 2 istwfk3 30*1 nshiftk3 4 shiftk3 1/2 1/2 1/2 1/2 0.0 0.0 0.0 1/2 0.0 0.0 0.0 1/2 toldfe3 1.0d-10 occopt4 7 tsmear4 0.001 kptopt4 1 kptrlatt4 2 0 0 0 2 0 0 0 2 istwfk4 30*1 nshiftk4 4 shiftk4 1/2 1/2 1/2 1/2 0.0 0.0 0.0 1/2 0.0 0.0 0.0 1/2 toldfe4 1.0d-10 occopt5 0 nkpt5 1 istwfk5 1 ionmov5 3 ntime5 3 toldff5 1.0d-6 tolmxf5 1.0d-5 iscf5 7 # Mixing on the potential occopt6 7 tsmear6 0.001 nkpt6 1 istwfk6 1 ionmov6 3 ntime6 3 toldff6 1.0d-6 tolmxf6 1.0d-5 occopt7 0 kptopt7 1 kptrlatt7 2 0 0 0 2 0 0 0 2 istwfk7 30*1 nshiftk7 4 shiftk7 1/2 1/2 1/2 1/2 0.0 0.0 0.0 1/2 0.0 0.0 0.0 1/2 ionmov7 3 ntime7 3 toldff7 1.0d-7 tolmxf7 1.0d-5 optcell7 1 ecutsm7 0.5 dilatmx7 1.1 occopt8 7 tsmear8 0.001 kptopt8 1 kptrlatt8 2 0 0 0 2 0 0 0 2 istwfk8 30*1 nshiftk8 4 shiftk8 1/2 1/2 1/2 1/2 0.0 0.0 0.0 1/2 0.0 0.0 0.0 1/2 ionmov8 3 ntime8 3 toldff8 1.0d-7 tolmxf8 1.0d-5 optcell8 1 ecutsm8 0.5 dilatmx8 1.1 occopt9 1 nkpt9 1 istwfk9 1 toldfe9 1.0d-10 nsppol9 2 spinmagntarget9 0.0d0 ixc9 1 nstep 5 # For testing purpose only ecut 16. pawecutdg 50. diemac 12.0d0 enunit 2 ixc 2 acell 3*7.0 rprim 0.0 0.5 0.5 0.5 0.0 0.5 0.5 0.5 0.0 xred 0.0 0.0 0.0 0.22 0.22 0.22 chksymtnons 0 znucl 6 kptopt 0 nband 12 occ 4*2 8*0 ntypat 1 typat 1 1 natom 2 timopt 0 np_spkpt 1 npband 2 npfft 2 paral_kgb 1 iomode 0 # Only for testing purposes np_slk 10 # For developpers only (for testing purpose) pp_dirpath "$ABI_PSPDIR" pseudos "6c_lda.paw" #%% #%% [setup] #%% executable = abinit #%% [files] #%% [paral_info] #%% nprocs_to_test = 4 #%% max_nprocs = 4 #%% [NCPU_4] #%% files_to_test = t22_MPI4.abo, tolnlines= 0, tolabs= 0.0, tolrel= 0.0, fld_options = -ridiculous #%% [extra_info] #%% keywords = PAW #%% authors = Unknown #%% description = #%% C-diamond, Bulk, 2 atoms, paral_kgb, with PAW. #%% Test of ground state with different occs(7 and 0), #%% and also ionmov 2. Only with 0 and 4 procs. #%% topics = parallelism, MolecularDynamics #%%