# C in diamond structure. # Very rough 2x2x2 q-point grid; low ecut. ndtset 5 getwfk 20 # Read GS wavefunctions from DS20_WFK getddb 20 # Read DDB files from DS20_DDB # Global parameters. ecut 20 ecutsm 0.5 tolwfr 1e-16 istwfk *1 prtphdos 0 # K-mesh (must equal the one used to produce the WFK file) ngkpt 4 4 4 nshiftk 1 shiftk 0.0 0.0 0.0 ddb_ngqpt 2 2 2 # q-mesh used to produce the DDB file (must be consistent with DDB data) ############ # EPH related parameters ############ symsigma 1 dvdb_rspace_cell 1 dvdb_qdamp 0.1 optdriver 7 nband 8 eph_task -4 eph_intmeth 1 tmesh 0 30 11 nkptgw 1 kptgw 0.0 0.0 0.0 bdgw 1 8 ########### # With the double-grid ########### getwfkfine_filepath2 "t50o_DS6_WFK" ########### # Set the carrier concentration ########### eph_extrael3 0.2 occopt3 3 ########## # Double-grid and carrier concentration ########## getwfkfine_filepath4 "t50o_DS6_WFK" eph_extrael4 0.2 occopt4 3 ######### # Setting the Fermi level ######### eph_fermie5 17.5 eV tmesh5 300 0 1 # Cannot use more than one Temperature when using eph_fermie occopt5 3 # 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 = t50.abi, t51.abi, t52.abi, t53.abi, t54.abi, t55.abi, t56.abi #%% [files] #%% files_to_test = #%% t56.abo, tolnlines = 52, tolabs = 1.1e-1, tolrel = 2.0e-2 #%% [paral_info] #%% max_nprocs = 10 #%% [extra_info] #%% authors = G. Brunin, M. Giantomassi #%% keywords = NC, DFPT, EPH, RTA #%% description = #%% Calculation of the imaginary part of the Fan-Migdal self-energy matrix elements. #%% Test of the calculation of the Fermi level under different conditions #%%