# C in diamond structure; Very rough 2x2x2 special point grid; low ecut. # Only 3 q-points ndtset 7 # First compute the corse k-grid that must be commensurable with the q-grid. prtwf1 1 prtden1 1 ngkpt2 4 4 4 getwfk2 -1 getden2 -1 iscf2 -2 # Then make the temperature dependent calculation # 1) Non self-consistent calculation with an arbitrary q point getden3 1 iscf3 -2 nqpt3 1 iqpt3 1 # 2) Computation at an other q point getwfk4 1 getwfq4 3 getwfkfine4 2 nqpt4 1 iqpt4 1 ieig2rf4 1 smdelta4 1 rfphon4 1 rfatpol4 1 2 rfdir4 1 1 1 # Then re-do it for the two last q-points getden5 1 iscf5 -2 nqpt5 1 iqpt5 2 getwfk6 1 getwfq6 5 getwfkfine6 2 nqpt6 1 iqpt6 2 ieig2rf6 1 smdelta6 1 rfphon6 1 rfatpol6 1 2 rfdir6 1 1 1 getden7 1 iscf7 -2 nqpt7 1 iqpt7 3 #Size-dependent parameters acell 3*6.70346805 rprim 0 .5 .5 .5 0 .5 .5 .5 0 natom 2 typat 1 1 xred 3*0.0 3*0.25 nband 8 ngkpt 2 2 2 nshiftk 1 shiftk 0.0 0.0 0.0 kptopt 3 ngqpt 2 2 2 qptopt 1 nshiftq 1 shiftq 0.0 0.0 0.0 elph2_imagden 0.1 eV rfasr 1 # Miscellaneous ntypat 1 znucl 6 diemac 6.0d0 ecut 20 ecutsm 0.5 enunit 2 nstep 30 nsym 1 tolwfr 1.0d-16 pp_dirpath "$ABI_PSPDIR" pseudos "PseudosTM_pwteter/6c.pspnc" #%% #%% [setup] #%% executable = abinit #%% test_chain = t50.in, t51.in, t52.in, t53.in, t54.in #%% [shell] #%% post_commands = #%% ww_cp t50o_DS2_WFK t51i_DS1_WFK; #%% ww_cp t50o_DS7_WFQ t51i_DS1_WFQ; #%% ww_cp t50o_DS1_WFK t51o_DS99_WFK; #%% [files] #%% files_to_test = #%% t50.out, tolnlines = 10, 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. #%% Test temperature-dependent of the electronic structure, with #%% reduction of the number of q points to be computed, thanks to thmflag=7 . #%% The temperature-dependent shifts must be averaged over degenerate states. #%% This temperature-dependent calculation make use of a k-point interpolation to speed up #%% the convergence study with respect to the q-points integration. Two q-points are computed. #%% topics = TDepES #%%