# 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 symmorphi 0 # Parameters common to all runs ngkpt 4 4 4 nshiftk 1 shiftk 0.00 0.00 0.00 istwfk 8*1 nstep 100 enunit 2 ndtset 5 ecut 6.0 ecutwfn 6.0 ecutsigx 1.49923969E+00 ecuteps 1.49923969E+00 # Self-consistent run to get the WFK file tolwfr1 1.00d-10 nband1 35 nbdbuf1 5 gwpara 1 # Note: gwpara 2 is better symsigma 0 # Note: symsigma 1 is better # Calculation of the dielectric matrix - iteration 1 optdriver2 3 gwcalctyp2 28 getwfk2 1 nband2 10 awtr2 0 # Note : the default awtr 1 is better symchi2 0 # Note : the default symchi 1 is better # Calculation of the model GW corrections - iteration 1 optdriver3 4 gwcalctyp3 28 getwfk3 1 getscr3 2 nband3 10 gw_icutcoul3 3 # old deprecated value of icutcoul, only used for legacy # Calculation of the dielectric matrix - iteration 2 optdriver4 3 gwcalctyp4 28 getwfk4 1 getqps4 3 nband4 10 awtr4 0 # Note : the default awtr 1 is better symchi4 0 # Note : the default symchi 1 is better # Calculation of the model GW corrections - iteration 2 optdriver5 4 gwcalctyp5 28 getwfk5 1 getqps5 3 getscr5 4 nband5 10 gw_icutcoul5 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] #%% files_to_test = #%% t88.out, tolnlines = 22, tolabs = 5.000e-03, tolrel = 2.000e-01 #%% [paral_info] #%% max_nprocs = 8 #%% [extra_info] #%% authors = F. Bruneval #%% keywords = GW #%% description = #%% Si FCC, in primitive cell (2 atoms/cell). #%% Test self-consistent model GW (2 iterations) following Faleev et al. [PRL 93, 126406 (2004)]. #%%