# HF in GW code with the miniBZ integration of the coulomb singularity ndtset 4 ecut 12 ecutsigx 8 nshiftk 1 shiftk 3*0. ngkpt 3*2 istwfk *1 symsigma 1 gwcalctyp 5 ixc_sigma 40 nkptgw 3 kptgw 0.00000000E+00 0.00000000E+00 0.00000000E+00 5.00000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 5.00000000E-01 0.00000000E+00 bdgw 1 8 1 8 1 8 ################# ### DATASET 1 ### ################# tolwfr 1e-16 nbdbuf 4 ################# ### DATASET 2 ### ################# optdriver2 4 getwfk2 1 gw_icutcoul2 16 ################# ### DATASET 3 ### ################# optdriver3 4 getwfk3 1 gw_icutcoul3 15 rcut3 8. ################# ### DATASET 4 ### ################# optdriver4 4 getwfk4 1 gw_icutcoul4 14 rcut4 8. # Definition of the unit cell: fcc acell 3*10.217 rprim 0.0 0.5 0.5 # FCC primitive vectors (to be scaled by acell) 0.5 0.0 0.5 0.5 0.5 0.0 nband 12 # Definition of the atom types ntypat 1 znucl 14 # Definition of the atoms natom 2 typat 1 1 xred 0.0 0.0 0.0 0.25 0.25 0.25 pp_dirpath "$ABI_PSPDIR" pseudos "Si-GGA.psp8" #%% #%% [setup] #%% executable = abinit #%% [files] #%% files_to_test = #%% t31.out, tolnlines = 65, tolabs = 0.15, tolrel = 4.0e-2; #%% [paral_info] #%% max_nprocs = 8 #%% [extra_info] #%% authors = F. Bruneval #%% keywords = NC, GW #%% description = #%% HF in GW code with the miniBZ integration of the coulomb singularity #%%