mirror of https://github.com/abinit/abinit.git
61 lines
2.0 KiB
Plaintext
61 lines
2.0 KiB
Plaintext
# Hydrogen diatomic molecule for tests--constrained DFT
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ndtset 5
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#Constrained DFT
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constraint_kind2 1 # Dataset 2 is constrained DFT for the collinear magnetization
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constraint_kind3 11 # Dataset 3 is constrained DFT for the collinear magnetization and charge
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constraint_kind4 3 # Dataset 4 is constrained DFT for the collinear magnetization amplitude
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constraint_kind5 2 # Dataset 5 is constrained DFT for the collinear magnetization axis (actually not useful !)
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#Constrained DFT data
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magcon_lambda 2
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spinat 0.0 0.0 0.08
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0.0 0.0 -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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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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nsppol 1 nspden 2 # Antiferromagnetic case
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nband 1
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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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tolwfr 1.0d-14
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nstep 20
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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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#%% t25.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=2
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#%% DS2 Constrains the collinear magnetization around atom 1 to be +0.08 and around atom 2 to be -0.08
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#%% DS3 Constrains the collinear magnetization around atom 1 to be +0.08 and around atom 2 to be -0.08, and the total charge of both to be 0.69.
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#%% DS4 Constrains the collinear magnetization amplitude around atom 1 to be +0.08 and around atom 2 to be -0.08. Same result as DS2.
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#%% DS5 Constrains the collinear magnetization along axis z - not really useful simple sanity check
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#%%<END TEST_INFO>
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