mirror of https://github.com/abinit/abinit.git
84 lines
1.9 KiB
Plaintext
84 lines
1.9 KiB
Plaintext
# Calculation of e-ph coupling matrix elements
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ndtset 4
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# Dataset 1
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iscf1 -2
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getden1 20 # Read density from DS20_DEN
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# Dataset 2
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iscf2 -2
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getden2 20 # Read density from DS20_DEN
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nqpt2 1
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qpt2 0.25 0 0
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# Dataset 3 (produces GKK.nc file)
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optdriver3 7
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prtphdos3 0
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eph_task3 2
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nqpt3 1
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qpt3 0.25 0 0
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getwfk3 1 # Read GS wavefunctions from DS1_WFK
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getwfq3 2 # Read GS wavefunctions from DS2_WFQ
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getddb3 20 # Read DDB files from DS20_DDB
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ddb_ngqpt3 4 4 4 # q-mesh used to produce the DDB file (must be consistent with DDB data)
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ddb_shiftq3 3*0.0d0 # q-shift of the DDB
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# Dataset 4 (produces GKQ.nc file)
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optdriver4 7
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eph_task4 -2
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nqpt4 1
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qpt4 0.25 0 0
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getwfk4 1 # Read GS wavefunctions from DS1_WFK
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getwfq4 2 # Read GS wavefunctions from DS2_WFQ
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getddb4 20 # Read DDB files from DS20_DDB
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ddb_ngqpt4 4 4 4 # q-mesh used to produce the DDB file (must be consistent with DDB data)
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# Common data
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ecut 6.0
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nband 5
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tolwfr 1.0d-14
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istwfk *1
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# K-point sampling
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ngkpt 2 2 2
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kptopt 3
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nshiftk 1
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shiftk 0.0 0.0 0.0
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occopt 7
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tsmear 0.04 # include metallic occupation function with a small smearing
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# Geometry
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acell 3*7.5
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rprim
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0.0 0.5 0.5
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0.5 0.0 0.5
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0.5 0.5 0.0
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natom 1
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typat 1
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xred 0.00 0.00 0.00
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ntypat 1
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znucl 13
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pp_dirpath "$ABI_PSPDIR"
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pseudos "Al-psval.psp8"
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#%%<BEGIN TEST_INFO>
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#%% [setup]
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#%% executable = abinit
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#%% exclude_builders = eos_nvhpc_23.9_elpa
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#%% test_chain = t85.abi, t86.abi, t87.abi, t88.abi, t89.abi
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#%% [files]
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#%% files_to_test =
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#%% t89.abo, tolnlines= 100, tolabs=5.000e-02, tolrel=5.0e-02, fld_options= -easy;
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#%% [paral_info]
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#%% max_nprocs = 8
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#%% [extra_info]
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#%% authors = G. Antonius
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#%% keywords = NC, DFPT, EPH
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#%% description =
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#%% Calculation of e-ph coupling matrix elements
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#%% and output of the GKK and GKQ files.
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#%% topics = ElPhonInt
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#%%<END TEST_INFO>
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