mirror of https://github.com/abinit/abinit.git
83 lines
1.8 KiB
Plaintext
83 lines
1.8 KiB
Plaintext
# Silicon diatomic molecule
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# Test of HTCH GGA in the spin-polarized 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 3
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#GS calculations
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xcart1 -2.122 0 0 2.122 0 0
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xcart2 -2.121 0 0 2.122 0 0
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getwfk2 1
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xcart3 -2.123 0 0 2.122 0 0
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getwfk3 1
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chksymtnons 0
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#RF data # NOT ACTIVATED !
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xcart4 -2.122 0 0 2.122 0 0
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getwfk4 1
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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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#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 16
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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 3
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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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occ 8*1
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occopt 2
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tolvrs 1.0d-14
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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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#%% t49.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 the HTCH GGA functional.
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#%% Direct calculation of the gradient with respect
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#%% to reduced coordinates gives 0.244706637148 Ha
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#%% while finite differences gives :
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#%% with delta(xred)=0.002, -0.2447071033 Ha
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#%% Better finite-difference estimation leads to better agreement.
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#%% Cannot be executed in parallel.
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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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