# LiF Very rough 2x2x2 q-point grid; low ecut. ndtset 3 # Global parameters. ecut 35 tolwfr 1e-16 #mixprec 1 boxcutmin 1.7 prtphdos 0 brav 1 # 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 ph_nqpath 3 ph_qpath 0 0 0 0.5 0 0 0.5 0.5 0 # Global variables nband 10 #nband 7 symsigma 1 tmesh 0 300 2 prteliash 1 ddb_ngqpt 2 2 2 # q-mesh used to produce the DDB file (must be consistent with DDB data) ############ # DATASET 1 ############ optdriver1 0 getkerange_filepath1 "t57o_DS7_KERANGE.nc" getden1 20 # Read DEN from DS20_DEN getwfk1 20 # Init GS wavefunctions from DS20_WFK iscf1 -2 kptopt1 0 ############ # DATASET 2 ############ # interpolate DVDB optdriver2 7 eph_task2 5 getddb2 20 # Read DDB files from DS20_DDB getdvdb2 20 #eph_ngqpt_fine2 4 4 4 eph_ngqpt_fine2 8 8 8 ############ # DATASET 3 ############ optdriver3 7 eph_task3 -4 getwfk3 1 # Read GS wavefunctions from o_DS1_WFK getddb3 20 # Read DDB files from DS20_DDB getdvdb3 -1 eph_intmeth3 2 eph_phrange3 1 6 # This just for testing purposes. #rifcsph3 100 # This just for testing purposes eph_ngqpt_fine3 8 8 8 sigma_erange3 0.2 0.2 eV # Select kpts in fine mesh within this energy window. ngkpt3 8 8 8 nshiftk3 1 shiftk3 0.0 0.0 0.0 ############################################################################################ # STRUCTURE ############################################################################################ acell 1.0 1.0 1.0 xred 0.0000000000 0.0000000000 0.0000000000 0.5000000000 0.5000000000 0.5000000000 rprim 0.0000000000 3.8515039575 3.8515039575 3.8515039575 0.0000000000 3.8515039575 3.8515039575 3.8515039575 0.0000000000 typat 1 2 natom 2 ntypat 2 znucl 3 9 pp_dirpath "$ABI_PSPDIR" pseudos "03-Li.psp, 09-F.psp" #%% #%% [setup] #%% executable = abinit #%% test_chain = t57.in, t58.in, t59.in, t60.in, t61.in #%% [files] #%% files_to_test = #%% t61.out, tolnlines = 30, tolabs = 20.0, tolrel = 5.0e-2 #%% [paral_info] #%% max_nprocs = 10 #%% [extra_info] #%% authors = M. Giantomassi #%% keywords = NC, DFPT, EPH, RTA #%% description = #%% Calculation of the imaginary part of the Fan-Migdal self-energy matrix elements. #%%