# Molecule Na_2 # ndtset 6 symsigma 0 #################################### # DATASET 1: DFT SCF #################################### toldfe1 1.d-6 prtden1 1 #################################### # DATASET 2: WFK creation #################################### getden2 -1 prtden2 1 nband2 15 nbdbuf2 3 iscf2 -3 tolwfr2 1.d-10 #################################### # DATASET 3: screening #################################### getwfk3 2 optdriver3 3 gwcalctyp3 28 gwpara3 2 gwcomp3 1 gwencomp3 0.10 gwmem3 00 nband3 12 ecuteps3 0.20 ecutwfn3 6. ppmfrq3 0.5 inclvkb3 0 gw_icutcoul3 0 rcut3 10.5 #################################### # DATASET 4: sigma #################################### getwfk4 2 getscr4 3 optdriver4 4 gwcalctyp4 28 gwpara4 2 gwcomp4 1 gwencomp4 0.10 gwmem4 00 nband4 12 ecuteps4 0.20 ecutwfn4 6. ecutsigx4 6. gw_icutcoul4 0 rcut4 10.5 nkptgw4 1 kptgw4 0. 0. 0. bdgw4 1 10 ################################### # DATASET 5: screening #################################### getwfk5 2 getqps5 4 optdriver5 3 gwcalctyp5 18 gwpara5 2 gwcomp5 1 gwencomp5 0.10 gwmem5 00 nband5 12 ecuteps5 0.20 ecutwfn5 6. ppmfrq5 0.5 inclvkb5 0 gw_icutcoul5 0 rcut5 10.5 #################################### # DATASET 6: sigma #################################### getwfk6 2 getscr6 5 getqps6 4 optdriver6 4 gwcalctyp6 18 gwpara6 2 gwcomp6 1 gwencomp6 0.10 gwmem6 00 nband6 12 ecuteps6 0.20 ecutwfn6 6. ecutsigx6 6. gw_icutcoul6 0 rcut6 10.5 nkptgw6 1 kptgw6 0. 0. 0. bdgw6 1 10 #################################### # Common data #################################### enunit 1 #prtwf 0 ntypat 1 znucl 11 typat 1 1 ecut 6. ngkpt 1 1 1 shiftk 0. 0. 0. istwfk 1 natom 2 acell 3*30. rprim 0. 0.5 0.5 0.5 0. 0.5 0.5 0.5 0. xcart 3.00 0. 0. -3.00 0. 0. ixc 7 paral_kgb 0 nstep 50 pp_dirpath "$ABI_PSPDIR" pseudos "PseudosTM_pwteter/11na.pspnc" #%% #%% [setup] #%% executable = abinit #%% [files] #%% [paral_info] #%% nprocs_to_test = 1, 2, 4, 10 #%% max_nprocs = 10 #%% [NCPU_1] #%% files_to_test = t75_MPI1.out, tolnlines= 32, tolabs= 1.1e-3, tolrel= 1.1 #%% [NCPU_2] #%% files_to_test = t75_MPI2.out, tolnlines= 32, tolabs= 1.1e-3, tolrel= 1.1 #%% [NCPU_4] #%% files_to_test = t75_MPI4.out, tolnlines= 32, tolabs= 1.1e-3, tolrel= 1.1 #%% [NCPU_10] #%% files_to_test = t75_MPI10.out, tolnlines= 32, tolabs= 1.1e-3, tolrel= 1.1 #%% [extra_info] #%% keywords = GW, NC #%% authors = F. Bruneval #%% description = Na2, Molecule, 2 atoms, parallelism over bands for scfGW with a cutoffed interaction #%%