# Cu Very rough 2x2x2 q-point grid; low ecut. ndtset 2 # Global parameters. ecut 20 tolwfr 1e-10 # 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 # Global variables nband 20 occopt 3 symsigma 1 tmesh 0 300 2 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 "t62o_DS7_KERANGE.nc" getden1 20 # Read DEN from DS20_DEN getwfk1 20 # Init GS wavefunctions from DS20_WFK iscf1 -2 kptopt1 0 ############ # DATASET 2 ############ optdriver2 7 eph_task2 -4 # Compute imaginary part of e-ph self-energy ibte_prep2 1 # Save scattering operator to disk ibte_niter2 50 # The three lines below just to test the IBTE variables. ibte_abs_tol2 1e-3 ibte_alpha_mix2 0.6 # Default is 0.7 getwfk2 1 # Read GS wavefunctions from o_DS1_WFK getddb2 20 # Read DDB files from DS20_DDB getdvdb2 20 eph_ngqpt_fine2 16 16 16 sigma_erange2 -0.2 -0.2 eV # Select kpts in fine mesh within this energy window. ngkpt2 16 16 16 nshiftk2 1 shiftk2 0.0 0.0 0.0 ############################################## #### STRUCTURE ############################################## natom 1 ntypat 1 typat 1 znucl 29 xred 0.0000000000 0.0000000000 0.0000000000 acell 1.0 1.0 1.0 rprim 4.1905837556 0.0000000000 2.4194346594 1.3968612519 3.9509202543 2.4194346594 0.0000000000 0.0000000000 4.8388693187 pp_dirpath "$ABI_PSPDIR" pseudos "PseudosHGH_pwteter/29cu.1.hgh" #%% #%% [setup] #%% executable = abinit #%% test_chain = t62.abi, t63.abi, t64.abi, t65.abi #%% [files] #%% files_to_test = #%% t65.abo, tolnlines = 30, tolabs = 20.0, tolrel = 5.0e-2 #%% [paral_info] #%% max_nprocs = 10 #%% [extra_info] #%% authors = O. Nadeau #%% keywords = NC, DFPT, EPH, RTA, IBTE #%% description = #%% Calculation of conductivity in metals, including the IBTE solver. #%%