mirror of https://github.com/abinit/abinit.git
101 lines
2.5 KiB
Plaintext
101 lines
2.5 KiB
Plaintext
# Hydrogen diatomic molecule
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# in the antiferromagnetic case
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# Test response functions in the antiferromagnetic case
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ndtset 6
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#Dataset 1 : GS in the spin-polarized case, without using the
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#anti-ferromagnetic symmetry (spinat breaks it)
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nsppol1 2 spinmagntarget1 0.0d0
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xcart1 -2 0 0 2 0 0
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spinat1 0 0 0.99 0 0 -1
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#Dataset 2 : RF in the spin-polarized case, without using the
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#anti-ferromagnetic symmetry (spinat breaks it)
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nsppol2 2 spinmagntarget2 0.0d0
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rfphon2 1
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spinat2 0 0 0.99 0 0 -1
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xcart2 -2 0 0 2 0 0
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getwfk2 1
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nqpt2 1
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tolvrs2 1.0d-8
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#Dataset 3 : GS with automatic determination of Shubnikov symmetry
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nsppol3 1
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xcart3 -2 0 0 2 0 0
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getwfk3 1
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#Dataset 4 : GS with automatic determination of Shubnikov symmetry
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nsppol4 1
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xcart4 -2.001 0 0 2 0 0
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getwfk4 1
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#Dataset 5 : GS with automatic determination of Shubnikov symmetry
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nsppol5 1
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xcart5 -1.999 0 0 2 0 0
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getwfk5 1
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#Dataset 6 : RF partially using anti-ferromagnetic symmetries
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nsppol6 2 spinmagntarget6 0.0d0
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xcart6 -2 0 0 2 0 0
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getwfk6 3
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rfphon6 1
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nqpt6 1
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tolvrs6 1.0d-8
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#For response function calculations
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rfdir 1 0 0
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qpt 3*0.0d0
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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 12 10 10
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diemac 1.0d0 diemix 0.5d0
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ecut 4.5
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kptopt 0
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kpt 3*0.0
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natom 2
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nband 1
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nkpt 1
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nspden 2
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nstep 40
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ntypat 1
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spinat 0 0 1 0 0 -1
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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 1.0
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chksymtnons 0
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pp_dirpath "$ABI_PSPDIR"
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pseudos "PseudosTM_pwteter/1h.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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#%% t12.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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#%% H2 diatomic molecule. Spin-polarized (anti-ferromagnetic).
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#%% Test phonon RF for spin-polarized case.
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#%% ixc=1 (Teter LSDA)
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#%% From datasets 3 and 4, 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 6.283100652 Ha, while the direct computation,
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#%% without using Shubnikov symmetries, gives
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#%% 6.282967527 Ha.
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#%%<END TEST_INFO>
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