# Calculation of velocity matrix elements (DDK) with # optdriver 8 and wfk_task4 "wfk_ddk" ndtset 4 prtvol 1 # To activate output of ddk to ab_out. DO NOT USE in production. # valid for all datasets ecut 20 tolwfr 1.0d-16 nband 10 nbdbuf 2 ngkpt 4 4 4 # Shifted k-mesh to avoid gamma (velocities are zero there --> difficult to test with fldiff.pl) 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 ############ # Dataset 2 ############ optdriver2 8 getwfk2 1 # Read WFK in the IBZ wfk_task2 "wfk_ddk" # Activate computation of DDK file inclvkb2 0 # Only kinetic part (fast but inaccurate, mainly for convergence studies) ############ # Dataset 3 ############ optdriver3 8 getwfk3 1 wfk_task3 "wfk_ddk" # Standard calculation with NL part included and useylm 0 ############ # Dataset 4 ############ optdriver4 8 wfk_task4 "wfk_ddk" getwfk4 1 useylm4 1 # Ylm are supported but only if istwfk == 1. # Si in diamond structure acell 3*10.25 rprim 0.0 0.5 0.5 0.5 0.0 0.5 0.5 0.5 0.0 natom 2 ntypat 1 typat 2*1 xred 0.00 0.00 0.00 0.25 0.25 0.25 znucl 14.0 pp_dirpath "$ABI_PSPDIR" pseudos "Si-GGA.psp8" #%% #%% [setup] #%% executable = abinit #%% [files] #%% files_to_test = #%% t59.abo, tolnlines = 70, tolabs = 1.0e-3, tolrel = 2.0e-2 #%% [paral_info] #%% max_nprocs = 12 #%% [extra_info] #%% authors = M. Giantomassi #%% keywords = NC, DFPT #%% description = #%% Calculation of velocity matrix elements (DDK) with #%% optdriver 8 and wfk_task4 "wfk_ddk". #%%