mirror of https://github.com/abinit/abinit.git
66 lines
2.0 KiB
Plaintext
66 lines
2.0 KiB
Plaintext
# Hydrogen diatomic molecule for tests--constrained DFT
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ndtset 7
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#Constrained DFT
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constraint_kind1 11 0
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constraint_kind2 11 1
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constraint_kind3 11 2
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constraint_kind4 11 3
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constraint_kind5 11 12
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constraint_kind6 11 4
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constraint_kind7 11 14
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#Constrained DFT data
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magcon_lambda 2
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spinat 0.0 0.0 0.6 sqrt(0.18) 0.0 -sqrt(0.18)
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chrgat 0.0 0.0
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#Definition of the atomic spheres
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ratsph 2.0 2.0
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ratsm 0.05
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#System description
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acell 15 10 10
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ntypat 2
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znucl 1.0 1.0
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so_psp 0 0
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natom 2
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typat 1 2
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chksymtnons 3 # The default value for chksymtnons (which is 1) is not admitted in case of cDFT calculations.
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nspden 4 nspinor 2 # Non-collinear case
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nband 2
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xcart -1.1 0.0 0.0
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1.1 0.0 0.0
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#Computational parameters
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tolvrs 1.0d-10
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nstep 35
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ecut 5
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pp_dirpath "$ABI_PSPDIR/PseudosTM_pwteter"
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pseudos "1h.pspnc, 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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#%% t29.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 = X. Gonze
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#%% references =
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#%% keywords =
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#%% description = H2 diatomic molecule, static, to check the constrained DFT implementation in case nspden=4
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#%% with mixed constraints (different for different atomic types), and also fixing the amplitude or the direction.
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#%% Case where the spheres overlap
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#%% Interestingly, in the case where only the magnitude of the magnetization on the second atom is fixed,
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#%% without fixing its charge, the optimal configuration gives a 90 degree difference of magnetization direction for both atoms.
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#%% It would be interesting to understand the meaning of such results, and see whether one is not in a local minimum.
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#%% A full mapping of the energy as a function of both magnitude and direction of the magnetization of the second atom would be interesting ...
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#%%<END TEST_INFO>
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