# Silicon structure acell 10.263 10.263 10.263 rprim 0.00 0.50 0.50 0.50 0.00 0.50 0.50 0.50 0.00 natom 2 xred 0.00 0.00 0.00 0.25 0.25 0.25 ntypat 1 typat 1 1 znucl 14.00 # Parallelism options paral_kgb 0 # paral_kgb 1 # npband 1 # npfft 1 # npkpt 2 # nproc 2 # Parameters common to all runs ecut 4.00 ecutsigx 1.49923969 ecuteps 1.49923969 ngkpt 4 4 4 nshiftk 1 shiftk 0.00 0.00 0.00 istwfk 8*1 nstep 20 enunit 2 ndtset 3 # Self-consistent run to get the density toldfe1 1.0d-8 nband1 10 gwpara 2 symsigma 0 # Calculation of the dielectric matrix - iteration 1 # localrdwf2 0 # testing localdrwf=0 in parallel optdriver2 3 gwcalctyp2 2 getwfk2 1 nband2 10 ecutwfn2 1.49923969E+00 Hartree nfreqim2 4 nfreqre2 8 freqremax2 1. # Calculation of the noPPM GW corrections - iteration 1 # localrdwf3 0 # testing localdrwf=0 in parallel optdriver3 4 gwcalctyp3 2 getwfk3 1 getscr3 2 nband3 10 ecutwfn3 1.49923969E+00 Hartree gw_icutcoul3 3 # old deprecated value of icutcoul, only used for legacy #Common to all model GW calculations rhoqpmix 0.5 nkptgw 8 kptgw 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 2.50000000E-01 0.00000000E+00 5.00000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 2.50000000E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 5.00000000E-01 2.50000000E-01 bdgw 1 8 1 8 1 8 1 8 1 8 1 8 1 8 1 8 pp_dirpath "$ABI_PSPDIR" pseudos "PseudosTM_pwteter/14si.pspnc" #%% #%% [setup] #%% executable = abinit #%% [files] #%% [paral_info] #%% nprocs_to_test = 1, 2, 4 #%% max_nprocs = 4 #%% [NCPU_1] #%% files_to_test = t74_MPI1.out, tolnlines= 16, tolabs= 1.1e-3, tolrel= 2.0e-2 #%% [NCPU_2] #%% files_to_test = t74_MPI2.out, tolnlines= 16, tolabs= 1.1e-3, tolrel= 2.0e-2 #%% [NCPU_4] #%% files_to_test = t74_MPI4.out, tolnlines= 16, tolabs= 1.1e-3, tolrel= 2.0e-2 #%% [extra_info] #%% keywords = NC, GW #%% authors = F. Bruneval #%% description = #%% Si, Bulk, 2 atoms, parallelism over k-points for the WFK file creation #%% parallelism over bands for GW without PPM #%%