# C in diamond structure. # Very rough ab-initio 2x2x2 q-point grid; low ecut. ndtset 2 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_ngqpt_fine 4 4 4 # Interpolate onto 4 4 4 in the first dataset and read new DVDB file in dataset 2 eph_task1 5 eph_task2 -4 getdvdb2 -1 ############ # EPH related parameters ############ symsigma 1 optdriver 7 nband 8 tmesh 5 295 2 eph_extrael 1e-6 occopt 3 gw_qprange 2 ########### # Use of the tetrahedron integration ########### eph_intmeth 2 # 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.in, t51.in, t52.in, t53.in, t54.in, t55.in, t56.in #%% [files] #%% files_to_test = #%% t54.out, tolnlines = 30, tolabs = 550, 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. #%% Use of the tetrahedron method for the electron linewidth #%%