mirror of https://github.com/abinit/abinit.git
80 lines
1.8 KiB
Plaintext
80 lines
1.8 KiB
Plaintext
# Li compressed simple cubic, metallic.
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# Frozen-phonon calculations
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ndtset 3
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#Unperturbed geometry
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xred1 0.0 0.0 0.0
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0.25 0.0 0.0
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0.50 0.0 0.0
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0.75 0.0 0.0
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getwfk1 0
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#Transverse frozen-phonon at q=0.5 0.0 0.0
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xred2 0.0 0.0 0.001
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0.25 0.0 -0.001
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0.50 0.0 0.001
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0.75 0.0 -0.001
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#Transverse frozen-phonon at q=0.25 0.0 0.0
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xred3 0.0 0.0 0.002
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0.25 0.0 0.000
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0.50 0.0 -0.002
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0.75 0.0 0.000
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#Common data
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acell 19.60 2*4.90
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chkprim 0
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ntypat 1
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znucl 3.0
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natom 4
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typat 4*1
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nstep 20
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tolvrs 1.0d-16
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ecut 5.0
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nband 12
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getwfk 1
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occopt 7
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tsmear 0.04
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kptopt 1
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ngkpt 1 4 4
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shiftk
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0.5 0.5 0.5
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pp_dirpath "$ABI_PSPDIR"
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pseudos "PseudosTM_pwteter/3li.pspnc"
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#%%<BEGIN TEST_INFO>
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#%% [setup]
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#%% executable = abinit
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#%% [files]
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#%% files_to_test =
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#%% t93.abo, tolnlines = 4, tolabs = 1.200e-04, tolrel = 9.300e-02, 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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#%% keywords =
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#%% authors = Unknown
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#%% description =
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#%% Li, simple cubic, frozen-phonon calculations corresponding to test 92.
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#%% The total energy of the quadruple cell is -1.1740008099174 Ha,
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#%% in excellent agreement with the result of test 92.
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#%% The frozen-phonon (from forces) calculation of the 2DTE for the q(1/2 0 0)
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#%% case gives -0.142648808 Ha . A better finite-difference scheme, using
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#%% a doubled displacement to cancel the finite-difference error, gives
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#%% -0.142653130 Ha . This is a bit better, but not sufficiently.
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#%% The frozen-phonon (from forces) calculation of the 2DTE for the q(1/4 0 0)
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#%% case gives -6.9781822d-2 Ha. A better finite-difference scheme, using
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#%% a half displacement to cancel the finite-difference error, gives
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#%% -6.9783661d-2 Ha.
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#%%<END TEST_INFO>
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