# C in diamond structure. Very rough 2x2x2 q-point grid (3 qpoints); low ecut. ndtset 5 #istwfk *1 ecut 20 ecutsm 0.5 #nband 50 nband 4 tolvrs 1.0e-10 diemac 6.0d0 prtpot 1 # Kpoints ngkpt 4 4 4 nshiftk 1 shiftk 0.0 0.0 0.0 ######################################## # Dataset 1 (GS run to get WFK0 and DEN) ######################################## tolwfr1 1e-20 # Cancel default values getwfk1 0 nqpt1 0 rfphon1 0 kptopt1 1 ################################################## # Dataset 2 (NSCF run to get WFK with empty states ################################################## getden_filepath2 "t41o_DS1_DEN" getwfk2 0 iscf2 -2 nband2 54 nbdbuf2 4 tolwfr2 1e-16 # Cancel default values nqpt2 0 rfphon2 0 kptopt2 1 ############################## # DFPT runs on a 2x2x2 q-mesh ############################# getwfk 1 nqpt 1 rfphon 1 kptopt 3 # 2x2x2 Q-mesh qpt3 0.00000000E+00 0.00000000E+00 0.00000000E+00 qpt4 5.00000000E-01 0.00000000E+00 0.00000000E+00 qpt5 5.00000000E-01 5.00000000E-01 0.00000000E+00 # Structure 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 ntypat 1 znucl 6 pp_dirpath "$ABI_PSPDIR" pseudos "PseudosTM_pwteter/6c.pspnc" #%% #%% [setup] #%% executable = abinit #%% test_chain = t41.abi, t42.abi, t43.abi, t44.abi #%% [files] #%% files_to_test = #%% t41.abo, tolnlines = 20, tolabs = 1.1e-3, tolrel = 0.06 #%% [paral_info] #%% max_nprocs = 10 #%% [shell] #%% post_commands = ww_mv t41o_DS2_WFK t44o_DS20_WFK #%% [extra_info] #%% authors = M. Giantomassi #%% keywords = NC, DFPT, EPH #%% description = #%% Preparatory run for the calculation of the Fan-Migdal + Debye-Waller self-energy #%% C in diamond structure. Very rough 2x2x2 q-point grid (3 qpoints); low ecut. #%%