# Test G0W0 with nspinor and plasmon-pole model, no SOC ndtset 6 nspinor 1 nsppol 1 nspden 1 nband 16 so_psp 1*0 ecut 8 ecuteps 2 ecutsigx 8 #kptopt 4 nshiftk 1 shiftk 0 0 0 ngkpt 2 2 2 awtr 0 gwpara 1 symchi 1 inclvkb 0 nkptgw 1 kptgw 0 0 0 bdgw 1 14 symsigma 0 tolwfr 1e-15 ################# ### DATASET 1 ### ################# # collinear WFK (used for G0W0 with nspinor 1 as reference) ################# ### DATASET 2 ### ################# # non-collinear WFK (used for G0W0 with nspinor 2) nspinor2 2 nspden2 4 nband2 32 getwfk2 1 ################# ### DATASET 3 ### ################# # Compute SCR with collinear WFK file optdriver3 3 getwfk3 1 ################# ### DATASET 4 ### ################# # Sigma correction (collinear case) optdriver4 4 getwfk4 1 getscr4 3 ################# ### DATASET 5 ### ################# # Compute SCR with non-collinear WFK file nspinor5 2 nspden5 4 nband5 32 optdriver5 3 getwfk5 2 ################# ### DATASET 6 ### ################# # Sigma correction (non-collinear case) nspinor6 2 nspden6 4 nband6 32 optdriver6 4 getwfk6 2 getscr6 5 # Definition of the unit cell: fcc acell 3*10.217 rprim 0.0 0.5 0.5 # FCC primitive vectors (to be scaled by acell) 0.5 0.0 0.5 0.5 0.5 0.0 # Definition of the atom types ntypat 1 znucl 14 # Definition of the atoms natom 2 typat 1 1 xred 0.0 0.0 0.0 0.25 0.25 0.25 pp_dirpath "$ABI_PSPDIR" pseudos "Si_r.psp8" #%% #%% [setup] #%% executable = abinit #%% [files] #%% files_to_test = #%% t92.out, tolnlines = 20, tolabs = 0.30, tolrel = 0.13; #%% [paral_info] #%% max_nprocs = 8 #%% [extra_info] #%% authors = M. Giantomassi #%% keywords = NC, GW, SOC #%% description = #%% Test G0W0 with nspinor and plasmon-pole model, no SOC #%%