[ase-users] Constraints in ASE and VASP

[Ask Hjorth Larsen]

Hi,

Am Do., 13. Sep. 2018 um 10:46 Uhr schrieb "김민철" via ase-users
<ase-users at listserv.fysik.dtu.dk>:
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> Hi, all
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> Does the constraint class in ASE only apply when performing structure optimization or dynamics in ASE?
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> i.e., it is ignored when you perform VASP calculations with ASE?
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> Is it possible to apply the Hookean constraint to VASP calculations in ASE?

The ASE optimizers know about constraints, but if you rely on the
internal optimizer of Vasp then generally speaking it doesn't know
about them.

Best regards
Ask

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> Thanks.
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> =============================================
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> Dr. Min-Cheol Kim
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> Post Doc.
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> Computational Science Research Center
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> Korea Institute of Science and Technology (KIST)
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