ndtset 3 kptopt1 1 tolvrs1 1.0D-20 prtwf1 1 prtden1 1 prteig1 1 kptopt2 3 nqpt2 1 qpt2 3*0 iscf2 -3 tolwfr2 1.0D-20 getwfk2 1 prtwf2 0 prtden2 0 prteig2 1 rfelfd2 2 rfdir2 1 0 0 kptopt3 0 iscf3 -2 getden3 1 nkpt3 2 kpt3 -0.260 1/2 0 -0.240 1/2 0 tolwfr3 1.0D-20 prteig3 1 prtwf3 0 prtden3 0 ecut 5 pawecutdg 20 nband 4 nstep 5 ngkpt 2 2 2 nshiftk 4 shiftk 3*1/2 1/2 0 0 0 1/2 0 0 0 1/2 acell 3*5.43 angstrom rprim 0.0 0.5 0.5 0.5 0.0 0.5 0.5 0.5 0.0 znucl 14 ntypat 1 typat 1 1 occopt 1 natom 2 xred 3*0 3*1/4 diemac 12.0 pp_dirpath "$ABI_PSPDIR" pseudos "si_ps.736.lda" #%% #%% [setup] #%% executable = abinit #%% [files] #%% files_to_test = #%% t05.abo, tolnlines = 0, tolabs = 0.000e+00, tolrel = 0.000e+00, fld_options = -easy #%% [paral_info] #%% max_nprocs = 2 #%% [extra_info] #%% authors = J. Zwanziger #%% keywords = PAW, DFPT, DDK #%% description = #%% PAW response function calculation of derivative of wavefunction (DDK) #%% Si with PAW dataset generated from uspp code. Computes derivative with #%% DFPT formalism, and also computes energies with displaced k+q so that #%% energies can be checked by finite differences. #%% topics = DFPT #%%