# SiC in zinc-blende structure 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 enunit 2 intxc 1 ndtset 6 ecut 6 ecutwfn 6 ecutsigx 2.54958951E+00 Hartree ecuteps 2.54958951E+00 Hartree gwpara 1 symsigma 0 # wavefunction calculation nband1 15 nbdbuf1 5 occopt1 1 prtvol1 0 nline1 3 nstep1 10 tolwfr1 1.0d-16 # screening calculation optdriver2 3 getwfk2 -1 ppmfrq2 13.6058 eV awtr2 0 # Note : the default awtr 1 is better symchi 0 # Note : the default symchi 1 is better # sigma calculation optdriver3 4 getwfk3 -2 getscr3 -1 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 optdriver4 4 getwfk4 -3 getscr4 -2 ppmodel4 2 nkptgw4 1 kptgw4 0.250 0.750 0.250 bdgw4 4 5 zcut4 0.1 eV gw_icutcoul4 3 # old deprecated value of icutcoul, only used for legacy # sigma calculation optdriver5 4 getwfk5 -4 getscr5 -3 ppmodel5 3 nkptgw5 1 kptgw5 0.250 0.750 0.250 bdgw5 4 5 zcut5 0.1 eV gw_icutcoul5 3 # old deprecated value of icutcoul, only used for legacy # sigma calculation optdriver6 4 getwfk6 -5 getscr6 -4 ppmodel6 4 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 # valid for all datasets nband 10 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 2*1 pp_dirpath "$ABI_PSPDIR" pseudos "PseudosTM_pwteter/6c.pspnc, PseudosTM_pwteter/14si.pspnc" #%% #%% [setup] #%% executable = abinit #%% need_cpp_vars = #%% [files] #%% files_to_test = #%% t31.out, tolnlines = 6, tolabs = 1.100e-03, tolrel = 5.400e-04 #%% [paral_info] #%% max_nprocs = 2 #%% [extra_info] #%% authors = Unknown #%% keywords = GW #%% description = #%% SiC in zinc-blende structure (nkpt 2; ecut 6) #%% In dataset 1, ABINIT finds the ground state wavefunctions (tolwfr 1.0d-16) #%% the eigenvectors necessary for the GW calculation being stored in _WFK. #%% In dataset 2, ABINIT computes the eps^-1 matrix (optdriver 3, nband 10) #%% for the GW calculation and stores it in _SCR. #%% In dataset 3, ABINIT computes the GW correction for bands 4 and 5 #%% topics = GW #%%