# 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 ndtset 6 ecut 6 ecutwfn 6 symsigma 0 # wavefunction calculation nband1 15 nbdbuf1 5 occopt1 1 nline1 3 nstep1 20 tolwfr1 1.0d-16 # chi0 calculation optdriver2 3 getwfk2 -1 ecuteps2 2.54958951 Hartree ppmfrq2 13.6058 eV # Imaginary frequency used for the fit of the ppmodel parameters inclvkb 2 # sigma calculation optdriver3 4 getwfk3 -2 getscr3 -1 ecutsigx3 2.54958951E+00 Hartree nkptgw3 1 kptgw3 0.250 0.750 0.250 bdgw3 4 5 gw_icutcoul3 3 # old deprecated value of icutcoul, only used for legacy # sigma calculation optdriver4 4 getwfk4 -3 getscr4 -2 ppmodel4 2 ecutsigx4 2.54958951E+00 Hartree nkptgw4 1 kptgw4 0.250 0.750 0.250 bdgw4 4 5 gw_icutcoul4 3 # old deprecated value of icutcoul, only used for legacy # sigma calculation optdriver5 4 getwfk5 -4 getscr5 -3 ppmodel5 3 ecutsigx5 2.54958951E+00 Hartree nkptgw5 1 kptgw5 0.250 0.750 0.250 bdgw5 4 5 gw_icutcoul5 3 # old deprecated value of icutcoul, only used for legacy # sigma calculation optdriver6 4 getwfk6 -5 getscr6 -4 ppmodel6 4 ecutsigx6 2.54958951E+00 Hartree nkptgw6 1 kptgw6 0.250 0.750 0.250 bdgw6 4 5 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 *1 gwpara 2 # the following quantities are used only for sigma calculations (optdriver 4) nomegasrd 5 # Number of frequencies to calculate sigma derivatives, default is 9 omegasrdmax 0.5 eV # The Max distance from the KS energy to evaluate sigma derivatives. pp_dirpath "$ABI_PSPDIR" pseudos "PseudosTM_pwteter/6c.pspnc, PseudosTM_pwteter/14si.pspnc" #%% #%% [setup] #%% executable = abinit #%% [files] #%% files_to_test = #%% t01.out, tolnlines = 12, tolabs = 1.1e-3, tolrel = 3.0e-3, fld_options = -medium #%% [paral_info] #%% max_nprocs = 2 #%% [extra_info] #%% authors = M. Giantomassi #%% keywords = NC, GW #%% description = #%% SiC in zinc-blende structure #%% Calculation of the GW corrections with 4 different plasmon-pole models. #%% The following variables are tested: inclvkb=2, nomegasrd and omegasrd. #%%