# Si in diamond structure; 2 special points; low ecut. # With a 4x4x4 k point grid (!only one shift, but OK # because symmetry is imposed), compute the # dielectric constant with a scissor ndtset 4 #First dataset : SC run with 2 kpoints kptopt1 1 prtden1 1 #Second dataset : d/dk response calculation iscf2 -3 rfelfd2 2 getwfk2 1 getden2 1 rfdir2 1 0 0 kptopt2 2 #Third dataset : homogeneous electric field response without a scissor rfelfd3 3 getwfk3 1 getddk3 2 rfdir3 1 1 1 kptopt3 2 #Fourth dataset : homogeneous electric field response with a scissor rfelfd4 3 getwfk4 1 getddk4 2 rfdir4 1 1 1 kptopt4 2 dfpt_sciss4 0.5 eV #Common data acell 3*10.18 diemac 12.0d0 ecut 3.0 natom 2 nband 4 nstep 15 ntypat 1 rprim 0 .5 .5 .5 0 .5 .5 .5 0 tolwfr 3.0d-22 typat 1 1 xred 3*0.00d0 3*1/4 znucl 14 #k point sampling ngkpt 4 4 4 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 pp_dirpath "$ABI_PSPDIR" pseudos "PseudosTM_pwteter/14si.pspnc" #%% #%% [setup] #%% executable = abinit #%% [files] #%% files_to_test = #%% t46.abo, tolnlines= 0, tolabs= 0.000, tolrel= 0.000 #%% [paral_info] #%% max_nprocs = 1 #%% [extra_info] #%% authors = Unknown #%% keywords = NC, DFPT #%% description = #%% Si in diamond structure; 2 special points; low ecut. #%% With a 4x4x4 k point grid (!only one shift, but OK #%% because symmetry is imposed), compute the #%% dielectric constant with a scissor . #%% Note that the fulfilment of the charge neutrality sum rule, already broken without a scissor operator, is #%% strongly affected by a scissor #%%