# 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 # Parameters common to all runs ecut 6.00 ecutsigx 1.49923969 ecuteps 1.49923969 ngkpt 4 4 4 nshiftk 1 shiftk 0.00 0.00 0.00 istwfk 8*1 nstep 100 enunit 2 ndtset 5 # Self-consistent run to get the density tolwfr1 1.00d-10 nband1 35 nbdbuf1 5 gwpara 1 # Calculation of the dielectric matrix - iteration 1 optdriver2 3 gwcalctyp2 28 getwfk2 1 nband2 10 ecutwfn2 6 # Calculation of the model GW corrections - iteration 1 optdriver3 4 gwcalctyp3 28 getwfk3 1 getscr3 2 nband3 10 ecutwfn3 6 icutcoul3 3 # old deprecated value of icutcoul, only used for legacy # Calculation of the dielectric matrix - iteration 2 optdriver4 3 gwcalctyp4 28 getwfk4 1 getqps4 3 nband4 10 ecutwfn4 6 # Calculation of the model GW corrections - iteration 2 optdriver5 4 gwcalctyp5 28 getwfk5 1 getqps5 3 getscr5 4 nband5 10 ecutwfn5 6 icutcoul5 3 # old deprecated value of icutcoul, only used for legacy #Common to all model GW calculations rhoqpmix 0.5 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 8 1 8 1 8 1 8 1 8 1 8 1 8 1 8 paral_kgb 0 ## After modifying the following section, one might need to regenerate the pickle database with runtests.py -r #%% #%% [setup] #%% executable = abinit #%% [files] #%% psp_files = 14si.pspnc #%% [paral_info] #%% nprocs_to_test = 1, 2, 4 #%% max_nprocs = 4 #%% [NCPU_1] #%% files_to_test = t73_MPI1.out, tolnlines= 23, tolabs= 4.0e-3, tolrel= 9.5e-2 #%% [NCPU_2] #%% files_to_test = t73_MPI2.out, tolnlines= 23, tolabs= 4.0e-3, tolrel= 9.5e-2 #%% [NCPU_4] #%% files_to_test = t73_MPI4.out, tolnlines= 23, tolabs= 4.0e-3, tolrel= 9.5e-2 #%% [extra_info] #%% keywords = NC, GW #%% authors = F. Bruneval #%% description = Si, Bulk, 2 atoms, qp-SC calculation, parallelism over k points #%%