# FCC Fe (for fun) # Perform the computation of the Gamma dynamical matrix. # Test the parallelism over the spins and k points ndtset 2 #Dataset 1 : SCF kptopt1 1 tolwfr1 1.0d-20 #Dataset 2 : RF at q=0 0 0 (this is always needed for IFCs) getwfk2 1 kptopt2 2 nqpt2 1 qpt2 0.0 0.0 0.0 rfatpol2 1 1 rfdir2 1 1 1 rfphon2 1 tolvrs2 1.0d-10 #Common data ngkpt 2 2 2 ecut 18 acell 3*7.00 ixc 1 natom 1 nband 12 nline 5 nsppol 2 spinat 0.0 0.0 3.0 nstep 20 ntypat 1 occopt 7 tsmear 0.04 # improves portability of results, in particular for parallel jobs paral_kgb 0 rprim 0 .5 .5 .5 0 .5 .5 .5 0 kptopt 0 nshiftk 4 shiftk 0.5 0.5 0.5 0.5 0.0 0.0 0.0 0.5 0.0 0.0 0.0 0.5 timopt 2 typat 1 xred 0.0 0.0 0.0 znucl 26.0 pp_dirpath "$ABI_PSPDIR" pseudos "PseudosTM_pwteter/26fe.pspnc" #%% #%% [setup] #%% executable = abinit #%% [files] #%% [paral_info] #%% nprocs_to_test = 1, 2, 4 #%% max_nprocs = 4 #%% [NCPU_1] #%% files_to_test = t56_MPI1.abo, tolnlines= 0, tolabs= 0.0, tolrel= 0.0, fld_options = -easy #%% [NCPU_2] #%% files_to_test = t56_MPI2.abo, tolnlines= 0, tolabs= 0.0, tolrel= 0.0, fld_options = -easy #%% [NCPU_4] #%% files_to_test = t56_MPI4.abo, tolnlines= 1, tolabs= 0.0, tolrel= 0.0, fld_options = -easy #%% [extra_info] #%% keywords = NC, DFPT #%% authors = Unknown #%% description = #%% Fe in FCC structure; GS and RF calculation (RF at q=0 0 0) #%% Test the parallelism on both spin and k points #%%