# 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 ecut 6.0 ecutwfn 6.0 ecutsigx 3.56069426E+00 Hartree ecuteps 2.1 kptopt 1 ngkpt 4 4 4 nshiftk 1 shiftk 0.00 0.00 0.00 istwfk 8*1 nstep 100 enunit 2 ndtset 4 gwpara 1 # gwpara 2 is much better symsigma 0 # Self-consistent run to get the WFK File tolwfr1 1.00d-10 nband1 35 nbdbuf1 5 # Calculation of the dielectric matrix optdriver2 3 gwcalctyp2 2 getwfk2 1 nband2 16 nfreqim2 4 nfreqre2 5 freqremax2 1. awtr2 0 # Note : the default awtr 1 is better symchi 0 # Note : the default symchi 1 is better # Calculation of the GW corrections with PPM optdriver3 4 gwcalctyp3 0 getwfk3 1 getscr3 2 nband3 30 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 GW corrections without PPM optdriver4 4 gwcalctyp4 2 getwfk4 1 getscr4 2 nband4 30 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 # nfreqsp4 200 # freqspmax4 1. pp_dirpath "$ABI_PSPDIR" pseudos "PseudosTM_pwteter/14si.pspnc" #%% #%% [setup] #%% executable = abinit #%% [files] #%% files_to_test = #%% t84.abo, tolnlines = 28, tolabs = 1.010e-03, tolrel = 6.000e-02 #%% [paral_info] #%% max_nprocs = 8 #%% [extra_info] #%% authors = F. Bruneval #%% keywords = GW #%% description = #%% Si FCC, in primitive cell (2 atoms/cell). #%% Test GW calculation with and without plasmon-pole model. #%% topics = GW #%%