mirror of https://github.com/abinit/abinit.git
59 lines
1.5 KiB
Plaintext
59 lines
1.5 KiB
Plaintext
# Hydrogen diatomic molecule for tests--constrained DFT
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ndtset 6
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udtset 3 2
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#Constrained DFT
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constraint_kind?1 1 # Dataset 11 and 21 are constrained DFT for the magnetization
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constraint_kind?2 11 # Dataset 12 and 22 are constrained DFT for the magnetization and charge
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#Constrained DFT data
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magcon_lambda 2
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spinat1? 0.0 0.0 0.08 0.0 0.0 -0.08
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spinat2? 0.0 0.0 0.08 0.08 0.0 -0.08
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spinat3? 0.0 0.0 0.08 0.0 0.08 -0.08
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chrgat 2*0.69
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#Definition of the atomic spheres
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ratsph 1.0 1.0
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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 1
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znucl 1.0
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so_psp 0
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natom 2
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typat 2*1
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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-8
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nstep 35
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ecut 5
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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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#%% t26.abo, tolnlines = 1, tolabs = 6.000e-08, tolrel = 5.000e-08, fld_options = -medium
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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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#%% Check jointly the charge and vector magnetization constraints, with differing vector orientations.
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#%%<END TEST_INFO>
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