mirror of https://github.com/abinit/abinit.git
90 lines
2.0 KiB
Plaintext
90 lines
2.0 KiB
Plaintext
# C in diamond structure; Very rough 2x2x2 special point grid; low ecut.
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# Only compute the q points in the irreducible BZ.
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ndtset 4
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qpt1 0.0 0.0 0.0
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qpt2 0.0 0.0 0.0
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qpt3 1/2 1/2 0
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qpt4 1/2 1/2 0
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#Dataset 1 : ground state density
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getwfk1 0
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getden1 0
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nqpt1 0
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ieig2rf1 0
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rfphon1 0
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smdelta1 0
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#Odd datasets except 1 : non-self-consistent calculation with an arbitrary q point
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ieig2rf3 0 smdelta3 0 rfphon3 0 iscf3 -2
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#Even datasets : computation at q=another q point
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getgam_eig2nkq4 2 getwfq4 -1
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#Common input variables, to be superceded in some cases
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nqpt 1
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ieig2rf 1
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bdeigrf 8
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smdelta 1
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elph2_imagden 0.1 eV
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getwfk 1 # Use GS wave functions from dataset1
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getden 1 # Use density from dataset1
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kptopt 3 # Need full k-point set for finite-Q response
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rfphon 1 # Do phonon response
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#Size-dependent parameters
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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*0.00d0 3*0.25d0
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nband 8
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ngkpt 2 2 2
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nshiftk 1
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shiftk 0.0 0.0 0.0
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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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# Miscellaneous
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ntypat 1
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znucl 6
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diemac 6.0d0
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ecut 20
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ecutsm 0.5
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enunit 2
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nstep 30
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nsym 1
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tolwfr 1.0d-16
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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 = t37.abi, t38.abi, t39.abi, t40.abi
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#%% [files]
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#%% files_to_test =
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#%% t37.abo, tolnlines = 4, tolabs = 1.1e-3, tolrel = 2.0e-4, fld_options = -medium
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#%% [paral_info]
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#%% max_nprocs = 2
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#%% [extra_info]
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#%% authors = Unknown
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#%% keywords = NC, DFPT
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#%% description =
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#%% Diamond.
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#%% Test temperature-dependent of the electronic structure, with
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#%% reduction of the number of q points to be computed, thanks to thmflag=7 .
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#%% Warning : only valid for Gamma, AND the temperature-dependent shifts must be averaged
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#%% over degenerate states.
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#%% topics = TDepES
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#%%<END TEST_INFO>
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