# 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 # 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 3.56069426E+00 Hartree ecuteps 2.1 # Self-consistent run to get the density tolwfr1 1.00d-10 nband1 35 nbdbuf1 5 # Calculation of the static dielectric matrix optdriver2 3 gwcalctyp2 7 getwfk2 1 nband2 16 awtr2 0 # Note : the default awtr 1 is better symchi 0 # Note : the default symchi 1 is better symsigma 0 # Note : the default symsigma 1 is better # Calculation of the HF corrections optdriver3 4 gwcalctyp3 5 ixc_sigma3 40 getwfk3 1 getscr3 2 nband3 5 nkptgw3 2 kptgw3 0.00 0.00 0.00 0.50 0.50 0.00 bdgw3 4 5 4 5 gw_icutcoul3 3 # old deprecated value of icutcoul, only used for legacy # Calculation of the SEX corrections optdriver4 4 gwcalctyp4 6 getwfk4 1 getscr4 2 nband4 5 nkptgw4 2 kptgw4 0.00 0.00 0.00 0.50 0.50 0.00 bdgw4 4 5 4 5 gw_icutcoul4 3 # old deprecated value of icutcoul, only used for legacy # Calculation of the COHSEX corrections optdriver5 4 gwcalctyp5 7 getwfk5 1 getscr5 2 nband5 5 nkptgw5 2 kptgw5 0.00 0.00 0.00 0.50 0.50 0.00 bdgw5 4 5 4 5 gw_icutcoul5 3 # old deprecated value of icutcoul, only used for legacy pp_dirpath "$ABI_PSPDIR" pseudos "PseudosTM_pwteter/14si.pspnc" #%% #%% [setup] #%% executable = abinit #%% need_cpp_vars = #%% [files] #%% files_to_test = #%% t86.out, tolnlines = 12, tolabs = 1.010e-03, tolrel = 4.000e-02 #%% [paral_info] #%% max_nprocs = 8 #%% [extra_info] #%% authors = F. Bruneval. #%% keywords = GW #%% description = #%% Si FCC, in primitive cell (2 atoms/cell). #%% Test HF, SEX, and COHSEX calculations. #%%