mirror of https://github.com/abinit/abinit.git
77 lines
1.6 KiB
Plaintext
77 lines
1.6 KiB
Plaintext
# C in diamond structure.
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# Very rough ab-initio 2x2x2 q-point grid; low ecut.
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ndtset 2
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getwfk 20 # Read GS wavefunctions from DS20_WFK
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getddb 20 # Read DDB files from DS20_DDB
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# Global parameters.
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ecut 20
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ecutsm 0.5
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tolwfr 1e-16
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istwfk *1
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prtphdos 0
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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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ddb_ngqpt 2 2 2 # q-mesh used to produce the DDB file (must be consistent with DDB data)
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eph_ngqpt_fine 4 4 4
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# Interpolate onto 4 4 4 in the first dataset and read new DVDB file in dataset 2
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eph_task1 5
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eph_task2 -4
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getdvdb2 -1
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############
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# EPH related parameters
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############
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symsigma 1
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optdriver 7
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nband 8
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tmesh 5 295 2
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eph_extrael 1e-6
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occopt 3
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gw_qprange 2
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###########
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# Use of the tetrahedron integration
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###########
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eph_intmeth 2
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# Structure
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acell 3*6.70346805
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rprim 0 .5 .5 .5 0 .5 .5 .5 0
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natom 2
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typat 1 1
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xred 3*0.0 3*0.25
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ntypat 1
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znucl 6
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pp_dirpath "$ABI_PSPDIR"
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pseudos "PseudosTM_pwteter/6c.pspnc"
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#%%<BEGIN TEST_INFO>
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#%% [setup]
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#%% executable = abinit
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#%% test_chain = t50.abi, t51.abi, t52.abi, t53.abi, t54.abi, t55.abi, t56.abi
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#%% exclude_builders = eos_nvhpc_*, eos_gnu_13.2_serial
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#%% [files]
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#%% files_to_test =
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#%% t54.abo, tolnlines = 30, tolabs = 550, tolrel = 2.0e-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 = G. Brunin, M. Giantomassi
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#%% keywords = NC, DFPT, EPH, RTA
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#%% description =
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#%% Calculation of the imaginary part of the Fan-Migdal self-energy matrix elements.
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#%% Use of the tetrahedron method for the electron linewidth
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#%%<END TEST_INFO>
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