# C in diamond structure; Very rough 2x2x2 special point grid; low ecut. # Only 1 random q-points ndtset 3 elph2_imagden 0.1 eV ngkpt 3*2 #This should not change with convergence studies nshiftk 1 shiftk 0.0 0.0 0.0 qptopt 0 # Ground state density getwfk1 0 getden1 0 prtden1 1 nqpt1 0 ieig2rf1 0 rfphon1 0 smdelta1 0 # Non self-consistent calculation with an abritrary q point getden2 -1 ieig2rf2 0 smdelta2 0 rfphon2 0 iscf2 -2 qpt2 0.11 0.0 0.0 wtq2 0.1 # Random weigth value for testing purposes. # Computation at an other q point getwfk3 -2 getwfq3 -1 qpt3 0.11 0.0 0.0 wtq3 0.1 # Random weigth value for testing purposes. # Common input variables, to be superceded in some cases nqpt 1 ieig2rf 4 smdelta 1 kptopt 3 # Need full k-point set for finite q response rfphon 1 # Do phonon response rfatpol 1 2 # Treat displacements of all atoms rfdir 1 1 1 # Do all directions (symmetry will be used) # Cell dependant parameters acell 3*6.6709983131 rprim 0 .5 .5 .5 0 .5 .5 .5 0 nsym 1 # To be on the safe side. The implementation of symmetry should be perform. natom 2 typat 1 1 xred 3*0.0 3*0.25 nband 10 ntypat 1 znucl 6 diemac 6 ecut 10 enunit 2 nstep 50 tolwfr 1.0d-8 istwfk *1 pp_dirpath "$ABI_PSPDIR" pseudos "PseudosTM_pwteter/6c.pspnc" #%% #%% [setup] #%% executable = abinit #%% [shell] #%% post_commands = #%% [files] #%% files_to_test = #%% t57.out, tolnlines = 7, tolabs = 1.1e-3, tolrel = 2.0e-4, fld_options = -medium #%% [paral_info] #%% max_nprocs = 2 #%% [extra_info] #%% authors = S. Ponc\'e #%% keywords = NC, DFPT, EPH_OLD #%% description = #%% Diamond. The wtq variable is introduced to be able to reproduce the q-point #%% weight obtained with ngqpt and qptopt. #%% The main reason being that the initialization of large q-point (same for k-point) grid #%% is extremely slow. Inputing manually the qpt and wtq in the input file avoid such #%% inefficient initialization. #%% topics = TDepES #%%