mirror of https://github.com/abinit/abinit.git
82 lines
2.1 KiB
Plaintext
82 lines
2.1 KiB
Plaintext
# Cu Very rough 2x2x2 q-point grid; low ecut.
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ndtset 2
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# Global parameters.
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ecut 20
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tolwfr 1e-10
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# K-mesh (must equal the one used to produce the WFK file)
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ngkpt 4 4 4
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nshiftk 1
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shiftk 0.0 0.0 0.0
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# Global variables
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nband 20
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occopt 3
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symsigma 1
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tmesh 0 300 2
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ddb_ngqpt 2 2 2 # q-mesh used to produce the DDB file (must be consistent with DDB data)
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############
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# DATASET 1
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############
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optdriver1 0
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getkerange_filepath1 "t62o_DS7_KERANGE.nc"
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getden1 20 # Read DEN from DS20_DEN
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getwfk1 20 # Init GS wavefunctions from DS20_WFK
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iscf1 -2
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kptopt1 0
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############
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# DATASET 2
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############
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optdriver2 7
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eph_task2 -4 # Compute imaginary part of e-ph self-energy
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ibte_prep2 1 # Save scattering operator to disk
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ibte_niter2 50 # The three lines below just to test the IBTE variables.
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ibte_abs_tol2 1e-3
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ibte_alpha_mix2 0.6 # Default is 0.7
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getwfk2 1 # Read GS wavefunctions from o_DS1_WFK
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getddb2 20 # Read DDB files from DS20_DDB
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getdvdb2 20
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eph_ngqpt_fine2 16 16 16
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sigma_erange2 -0.2 -0.2 eV # Select kpts in fine mesh within this energy window.
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ngkpt2 16 16 16
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nshiftk2 1
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shiftk2 0.0 0.0 0.0
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##############################################
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#### STRUCTURE
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##############################################
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natom 1
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ntypat 1
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typat 1
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znucl 29
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xred 0.0000000000 0.0000000000 0.0000000000
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acell 1.0 1.0 1.0
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rprim
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4.1905837556 0.0000000000 2.4194346594
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1.3968612519 3.9509202543 2.4194346594
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0.0000000000 0.0000000000 4.8388693187
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pp_dirpath "$ABI_PSPDIR"
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pseudos "PseudosHGH_pwteter/29cu.1.hgh"
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#%%<BEGIN TEST_INFO>
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#%% [setup]
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#%% executable = abinit
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#%% test_chain = t62.abi, t63.abi, t64.abi, t65.abi
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#%% exclude_builders = eos_nvhpc_*
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#%% [files]
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#%% files_to_test =
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#%% t65.abo, tolnlines = 30, tolabs = 20.0, tolrel = 5.0e-2
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#%% [paral_info]
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#%% max_nprocs = 10
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#%% [extra_info]
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#%% authors = O. Nadeau
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#%% keywords = NC, DFPT, EPH, RTA, IBTE
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#%% description =
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#%% Calculation of conductivity in metals, including the IBTE solver.
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#%%<END TEST_INFO>
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