# Solid Argon in fcc structure acell 3*8.00 rprim 0 .5 .5 .5 0 .5 .5 .5 0 natom 1 ntypat 1 typat *1 xred 0.000 0.000 0.000 znucl 18.0 ecut 8 ecutwfn 8 ecuteps 3.8 symsigma 0 ndtset 3 # wavefunction calculation nband1 8 occopt1 1 prtvol1 0 nline1 3 nstep1 20 # screening calculation optdriver2 3 getwfk2 -1 nband2 8 ppmfrq2 16.5 eV awtr2 1 inclvkb2 2 # sigma calculation optdriver3 4 gwcalctyp 28 getwfk3 -2 nband3 8 getscr3 -1 ppmodel3 1 ecutsigx3 6.0 nkptgw3 2 kptgw3 -2.50000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 0.00000000E+00 0.00000000E+00 bdgw3 2 8 2 8 gw_icutcoul3 6 # valid for all datasets tolwfr 1.0d-16 kptopt 1 ngkpt 2 2 2 nshiftk 4 shiftk 0.5 0.5 0.5 0.5 0.0 0.0 0.0 0.5 0.0 0.0 0.0 0.5 istwfk *1 pp_dirpath "$ABI_PSPDIR" pseudos "18ar.revpbe" #%% #%% [setup] #%% executable = abinit #%% test_chain = t12.abi, t13.abi #%% [files] #%% files_to_test = #%% t12.abo, tolnlines = 20, tolabs = 2.0e-3, tolrel = 6.0e-3, fld_options = -medium #%% [paral_info] #%% max_nprocs = 2 #%% [extra_info] #%% authors = F. Bruneval #%% keywords = NC, GW #%% description = #%% FCC Argon #%% QPscGW calculation (only 1 iteration) meant to prepare the following cut3d analysis #%%