# Aluminium structure acell 7.652 7.652 7.652 rprim 0.00 0.50 0.50 0.50 0.00 0.50 0.50 0.50 0.00 natom 1 xred 0.00 0.00 0.00 ntypat 1 typat 1 znucl 13.00 occopt 3 tsmear 0.05 # Parameters common to all runs kptopt 1 ngkpt 4 4 4 nshiftk 1 shiftk 0.00 0.00 0.00 istwfk 8*1 nstep 100 enunit 2 ndtset 4 ecut 6.0 ecutwfn 6.0 ecutsigx 3.70827987 ecuteps 2.7 gwpara 1 # gwpara 2 is much better # 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 20 nfreqim2 4 nfreqre2 5 freqremax2 1. 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 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 1 1 1 2 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 1 2 1 2 gw_icutcoul4 3 # old deprecated value of icutcoul, only used for legacy pp_dirpath "$ABI_PSPDIR" pseudos "PseudosTM_pwteter/13al.pspnc" #%% #%% [setup] #%% executable = abinit #%% [files] #%% files_to_test = #%% t85.abo, tolnlines = 10, tolabs = 1.100e-03, tolrel = 2.000e-03 #%% [paral_info] #%% max_nprocs = 8 #%% [extra_info] #%% authors = F. Bruneval. #%% keywords = GW #%% description = #%% Al FCC, in primitive cell (1 atom/cell). #%% Test GW calculation with and without plasmon-pole model for a metal. #%% topics = GW #%%