# Silicon structure acell 10.263 10.263 10.263 rprim 0.00 0.50 0.50 0.50 0.00 0.50 0.50 0.50 0.00 natom 2 xred 0.00 0.00 0.00 0.25 0.25 0.25 ntypat 1 typat 1 1 znucl 14.00 symmorphi 0 # Parameters common to all runs ngkpt 4 4 4 nshiftk 1 shiftk 0.00 0.00 0.00 istwfk 8*1 nstep 100 enunit 2 ndtset 5 ecut 6.0 ecutwfn 6.0 ecutsigx 3.56069426E+00 ecuteps 5.62214883E-01 # Self-consistent run to get the WFK file tolwfr1 1.00d-10 nband1 35 nbdbuf 5 # Calculation of the static dielectric matrix # Dummy calculation to cheap on abinit! HF does not need screening! optdriver2 3 gwcalctyp2 25 getwfk2 1 nband2 5 awtr2 0 # Note : the default awtr 1 is better symsigma 0 # Calculation of the HF corrections - iteration 1 optdriver3 4 gwcalctyp3 25 getwfk3 1 getscr3 2 getqps3 -1 nband3 12 gw_icutcoul3 3 # old deprecated value of icutcoul, only used for legacy # Calculation of the HF corrections - iteration 2 optdriver4 4 gwcalctyp4 25 getwfk4 1 getscr4 2 getqps4 -1 nband4 12 gw_icutcoul4 3 # old deprecated value of icutcoul, only used for legacy # Calculation of the HF corrections - iteration 3 optdriver5 4 gwcalctyp5 25 getwfk5 1 getscr5 2 getqps5 -1 nband5 12 gw_icutcoul5 3 # old deprecated value of icutcoul, only used for legacy #Common to all HF calculations nkptgw 8 kptgw 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 2.50000000E-01 0.00000000E+00 5.00000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 2.50000000E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 5.00000000E-01 2.50000000E-01 bdgw 1 12 1 12 1 12 1 12 1 12 1 12 1 12 1 12 ixc_sigma 40 pp_dirpath "$ABI_PSPDIR" pseudos "PseudosTM_pwteter/14si.pspnc" #%% #%% [setup] #%% executable = abinit #%% [files] #%% files_to_test = #%% t87.out, tolnlines = 18, tolabs = 1.010e-03, tolrel = 1.400e-02 #%% [paral_info] #%% max_nprocs = 8 #%% [extra_info] #%% authors = F. Bruneval #%% keywords = GW #%% description = #%% Si FCC, in primitive cell (2 atoms/cell). #%% Test self-consistent HF (3 iterations). #%%