# Si in diamond structure acell 3*10.25 rprim 0 .5 .5 .5 0 .5 .5 .5 0 natom 2 ntypat 1 typat 2*1 xred 0.000 0.000 0.000 0.250 0.250 0.250 znucl 14.0 enunit 2 intxc 1 ndtset 4 ecut 6 ecutwfn 6 ecuteps 1.50304505E+00 Hartree # wavefunction calculation occopt1 1 prtvol1 0 nline1 3 nstep1 10 tolwfr1 1.0d-16 getwfk1 0 # Just to avoid problem with reference out file. # chi0 calculation awtr 0 # Note : the default awtr 1 is better optdriver2 3 optdriver3 3 optdriver4 3 getwfk 1 ppmfrq 16.5 eV prtsuscep 1 nqptdm2 1 nqptdm3 2 nqptdm4 3 qptdm2 0.000010 0.000020 0.000030 qptdm3 -0.250000 0.000000 0.250000 0.000000 0.500000 0.500000 qptdm4 0.500000 0.000000 0.000000 -0.250000 0.000000 -0.250000 -0.250000 0.500000 0.250000 # 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/14si.pspnc" #%% #%% [setup] #%% executable = abinit #%% test_chain = t87.in, t88.in, t89.in, t90.in, t91.in #%% [files] #%% files_to_test = t87.out, tolnlines= 3, tolabs= 1.100e-03, tolrel= 1.000e-02 #%% [paral_info] #%% max_nprocs = 2 #%% [extra_info] #%% keywords = GW #%% authors = R. Shaltaf #%% description = #%% Test on splitting screening calculation using nqptdm and qptdm #%% Si in 2-atom diamond unit cell (nkpt 2; ecut 6) #%% In dataset 1, ABINIT finds the ground state (tolwfr 1.0d-16) #%% the eigenvectors necessary for the GW calculation being stored in _WFK. #%% In datasets 2-4, ABINIT computes the eps^-1 matrix for 1 qpt , 2 qpts, 3qpts respectively #%%