# Test sigma driver with nspinor == 2. Use screening computed with nspinor 1 and nspden 1 ndtset 6 nspinor 1 nspden 1 so_psp *0 nband 14 ecut 8 ecutsigx 8 ecuteps 2 tolwfr 1e-16 kptopt 4 nshiftk 1 shiftk 0 0 0 ngkpt 2 2 2 awtr 0 gwpara 1 symchi 0 inclvkb 0 nkptgw 1 kptgw 0 0 0 bdgw 1 14 symsigma 0 ################# ### DATASET 1 ### ################# ################# ### DATASET 2 ### ################# nspinor2 2 nspden2 4 nband2 28 getwfk2 1 ################# ### DATASET 3 ### ################# # Screening with nsppol 1 optdriver3 3 getwfk3 1 gwcalctyp3 2 # CD nfreqre 10 nfreqim 5 freqremax 20 eV ################# ### DATASET 4 ### ################# # G0W0 with nspinor 2 and plasmon-pole optdriver4 4 nspinor4 2 nspden4 4 nband4 28 getwfk4 2 #nspinor4 1 nspden4 1 nband4 14 getwfk4 1 # Activate this line to test compare with collinear case getscr4 3 ################# ### DATASET 5 ### ################# # G0W0 with nspinor 2 and COHSEX optdriver5 4 gwcalctyp5 7 # COH nspinor5 2 nspden5 4 nband5 28 getwfk5 2 #nspinor5 1 nspden5 1 nband5 14 getwfk5 1 # Activate this line to test compare with collinear case getscr5 3 ################# ### DATASET 6 ### ################# # G0W0 with nspinor 2 and CD optdriver6 4 gwcalctyp6 2 # CD nspinor6 2 nspden6 4 nband6 28 getwfk6 2 #nspinor6 1 nspden6 1 nband6 14 getwfk6 1 # Activate this line to test compare with collinear case getscr6 3 ###################################################################################### # 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 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 = #%% t91.out, tolnlines = 27, tolabs = 1.1e-2, tolrel = 4.0e-2; #%% [paral_info] #%% max_nprocs = 8 #%% [extra_info] #%% authors = M. Giantomassi #%% keywords = NC, GW, SOC #%% description = #%% Test sigma driver with nspinor == 2. Use screening computed with nspinor 1 and nspden 1 #%%