# SiC in zinc-blende structure # updating G and W by scissor operator acell 3*7.87 rprim 0 .5 .5 .5 0 .5 .5 .5 0 natom 2 ntypat 2 typat 1 2 xred 0.000 0.000 0.000 0.250 0.250 0.250 znucl 6.0 14.0 ecut 6 ecutwfn 6 ecutsigx 2.54958951 ecuteps 2.54958951 enunit 2 intxc 1 ndtset 7 symsigma 0 # wavefunction calculation nband1 15 nbdbuf1 5 occopt1 1 prtvol1 0 nline1 3 nstep1 10 tolwfr1 1.0d-16 # W0 optdriver2 3 getwfk2 1 ppmfrq2 13.6058 eV # sigma calculation === G0W0 optdriver3 4 getwfk3 1 getscr3 2 ppmfrq3 13.6058 eV nkptgw3 1 kptgw3 0.250 0.750 0.250 bdgw3 4 5 zcut3 0.1 eV gw_icutcoul3 3 # old deprecated value of icutcoul, only used for legacy # sigma calculation GW0 optdriver4 4 getwfk4 1 getscr4 2 ppmodel4 1 nkptgw4 1 kptgw4 0.250 0.750 0.250 bdgw4 4 5 zcut4 0.1 eV mbpt_sciss4 1.0 eV gw_icutcoul4 3 # old deprecated value of icutcoul, only used for legacy # W calculation optdriver5 3 getwfk5 1 ppmfrq5 13.6058 eV mbpt_sciss5 1.0 eV # sigma calculation G0W optdriver6 4 getwfk6 1 getscr6 5 ppmodel6 1 nkptgw6 1 kptgw6 0.250 0.750 0.250 bdgw6 4 5 zcut6 0.1 eV gw_icutcoul6 3 # old deprecated value of icutcoul, only used for legacy # sigma calculation GW optdriver7 4 getwfk7 1 getscr7 5 ppmodel7 1 nkptgw7 1 kptgw7 0.250 0.750 0.250 bdgw7 4 5 zcut7 0.1 eV mbpt_sciss7 1.0 eV gw_icutcoul7 3 # old deprecated value of icutcoul, only used for legacy # valid for all datasets nband 10 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 pp_dirpath "$ABI_PSPDIR" pseudos "PseudosTM_pwteter/6c.pspnc, PseudosTM_pwteter/14si.pspnc" #%% #%% [setup] #%% executable = abinit #%% [files] #%% files_to_test = #%% t67.abo, tolnlines = 15, tolabs = 1.100e-03, tolrel = 8.000e-03, fld_options = -medium #%% [paral_info] #%% max_nprocs = 2 #%% [extra_info] #%% authors = R. Shaltaf #%% keywords = GW #%% description = #%% SiC in zinc-blende structure #%% G0W0 calculation updating G and W by a scissor operator #%%