mirror of https://github.com/abinit/abinit.git
93 lines
2.2 KiB
Plaintext
93 lines
2.2 KiB
Plaintext
# Silicon diatomic molecule
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# Test of RF in the spin-polarised case
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# Exp bond=4.244 bohr; freq=511 cm^-1 (?)
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# Binggeli reports that large box (18 on side) needed to get physical answers.
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ndtset 4
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#GS calculations
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xcart1 -2.122 0 0 2.122 0 0
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xcart2 -2.1215 0 0 2.122 0 0
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getwfk2 1
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xcart3 -2.1225 0 0 2.122 0 0
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getwfk3 1
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chksymtnons 0
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#RF data
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xcart4 -2.122 0 0 2.122 0 0
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getwfk4 1
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rfatpol4 1 2
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rfdir4 1 0 0
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rfphon4 1
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nqpt4 1
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qpt4 3*0.0d0
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tolvrs4 1.0d-6
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#Backwards compatibility
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asr 0 # The default value 1 is preferable, this is only to keep backward compatibility for the automatic tests
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chneut 0 # The default value 1 is preferable, this is only to keep backward compatibility for the automatic tests
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#Common data
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acell 10 6 6
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diemac 1.0d0
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diemix 1/3
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ecut 7.0
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ixc 11
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kptopt 0
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kpt 3*0
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natom 2
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nband 5 5
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occ 8*1 2*0
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nkpt 1
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nsppol 2
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nstep 25
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ntypat 1
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occopt 2
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tolvrs 1.0d-15
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typat 2*1
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wtk 1
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znucl 14.0
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pp_dirpath "$ABI_PSPDIR"
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pseudos "PseudosTM_pwteter/14si.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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#%% t17.abo, tolnlines = 0, tolabs = 0.000e+00, tolrel = 0.000e+00
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#%% [paral_info]
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#%% max_nprocs = 1
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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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#%% Si2 diatomic molecule. Spin-polarized (ferromagnetic).
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#%% Test phonon RF for spin-polarized case.
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#%% ixc=11 (PBE GGA)
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#%% From dataset 2 and 3, one gets the derivatives
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#%% with respect to the atomic displacement along x.
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#%% The simple finite-difference formula gives the
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#%% 2DTE 10.56548267 Ha, while the direct computation,
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#%% in dataset 4 gives 10.565831 Ha .
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#%% The difference is quite small, but does NOT go away
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#%% when a better finite-difference formula is used.
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#%% TO BE EXAMINED ...
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#%% Cannot be executed in parellel
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#%% --- !ERROR
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#%% message: |
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#%% the number of bands in the spin up case must be equal to
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#%% the number of bands in the spin down case.
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#%% This is not the case for the k point number : 1
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#%% The number of bands spin up and down are : 5 3 Action : change nband, or use the sequential version
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#%% of ABINIT.
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#%% src_file: chkinp.F90
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#%% src_line: 1181
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#%% ...
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#%%<END TEST_INFO>
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