#test the parallelization over the perturbations ndtset 4 #DATASET 1 : SC run with 2 kpoints prtden1 1 nqpt1 0 nkpt1 2 kptopt1 1 #DATASET 2 : NSC run with 32 kpoints, without q-wavevector shift #NOTE : only 16 k points might be used for the response to perturbations #at q=0, but here we compute a set of GS wavefunctions that is #also valid for other perturbations iscf2 -2 nqpt2 0 getwfk2 1 getden2 1 #DATASET 3 : ddk perturbation (only the x direction is needed, #thanks to the use of symmetries) getwfk3 2 getddk3 3 ! Needed for localisation tensor ?! iscf3 -3 nqpt3 1 qpt3 0.0d0 0.0d0 0.0d0 rfdir3 1 0 0 rfelfd3 2 #DATASET 4 : phonon and electric field perturbations getddk4 3 getwfk4 2 nqpt4 1 qpt4 0.0d0 0.0d0 0.0d0 rfatpol4 1 2 rfdir4 1 1 1 rfelfd4 3 rfphon4 1 tolwfr4 1.0d-16 paral_rf4 1 nppert4 2 #Common data autoparal 1 nkpt 32 ngkpt 2 2 2 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 kptopt 3 acell 3*10.60 amu 69.72 74.9216 diemac 6.0 ecut 2.00 getden 0 ixc 3 natom 2 nband 4 nbdbuf 0 nstep 50 nsym 24 ntypat 2 occopt 1 rprim 0 .5 .5 .5 0 .5 .5 .5 0 symrel 1 0 0 0 1 0 0 0 1 0 1 -1 1 0 -1 0 0 -1 0 -1 1 0 -1 0 1 -1 0 -1 0 0 -1 0 1 -1 1 0 0 1 0 0 0 1 1 0 0 1 0 -1 0 0 -1 0 1 -1 0 -1 0 1 -1 0 0 -1 1 -1 0 1 -1 1 0 -1 0 0 0 0 1 1 0 0 0 1 0 0 0 -1 0 1 -1 1 0 -1 1 -1 0 0 -1 1 0 -1 0 -1 1 0 -1 0 0 -1 0 1 1 0 -1 0 1 -1 0 0 -1 0 1 0 1 0 0 0 0 1 -1 0 1 -1 0 0 -1 1 0 0 -1 0 0 -1 1 1 -1 0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 0 -1 0 0 -1 1 0 0 -1 1 0 -1 0 1 -1 0 0 1 0 1 0 1 0 0 0 -1 1 1 -1 0 0 -1 0 -1 0 0 -1 1 0 -1 0 1 1 0 0 0 0 1 0 1 0 0 1 -1 0 0 -1 1 0 -1 tolwfr 1.0d-22 xred 3*0.00d0 3*0.25d0 tnons 72*0.0 typat 1 2 znucl 31 33 pp_dirpath "$ABI_PSPDIR" pseudos "31ga.SGS_mod, 33as.SGS_mod" #%% #%% [setup] #%% executable = abinit #%% [files] #%% [paral_info] #%% nprocs_to_test = 2, 4 #%% max_nprocs = 4 #%% [NCPU_2] #%% files_to_test = t69_MPI2.out, tolnlines= 0, tolabs= 0.0, tolrel= 0.0, fld_options = -easy #%% [NCPU_4] #%% files_to_test = t69_MPI4.out, tolnlines= 6, tolabs= 0.0, tolrel= 0.0, fld_options = -easy #%% [extra_info] #%% keywords = NC, DFPT #%% authors = Unknown #%% description = GaAs linear response with NC. Test the parallelisation on perturbations #%%