#Print the density and the wf in parallel in the first dataset #then read it. Run in parallel using accesswf=1 ndtset 2 prtden1 1 getden2 -1 getwfk2 -1 #------------------------------------------------------ # A simple calculation on silicon occopt 7 tsmear 0.001 kptopt 1 nkpt 1 ngkpt 1 1 1 shiftk 0 0 0 istwfk 1 toldfe 1.0d-10 nstep 4 ecut 5.0 diemac 12.0 enunit 2 ngfft 8 8 8 ixc 3 acell 3*10.366 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 znucl 14 nband 8 ntypat 1 typat 1 1 natom 2 timopt -1 npkpt 1 npband 2 npfft 2 paral_kgb 1 #Obsolete entries (now set by default) #fftalg 401 wfoptalg 4 #densfor_pred 6 intxc 0 #iomode 1 #nsym 0 pp_dirpath "$ABI_PSPDIR" pseudos "14si.phoney_mod" #%% #%% [setup] #%% executable = abinit #%% [files] #%% [paral_info] #%% nprocs_to_test = 4 #%% max_nprocs = 4 #%% [NCPU_4] #%% files_to_test = t49_MPI4.out, tolnlines= 26, tolabs= 2.0e-8, tolrel= 4.0e-7 #%% [extra_info] #%% keywords = NC #%% authors = Unknown #%% description = #%% Si, Bulk, 2 atoms , parallel IO. Test of ground state #%% Only with 4 procs, no sequential version (tests accesswf 1) #%%