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Constrained MD using a canonical ensemble

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Revision as of 13:55, 16 March 2017 by Karsai (talk | contribs)

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Description:

Download

h2o_on_tio2.tgz, sub-folder constrMD_canonical

Used INCAR Tags

ANDERSEN_PROB, EDIFF,EDIFFG, ENMAX, IBRION, ISMEAR, MDALGO, NSW, POTIM, SIGMA, SYSTEM, TEBEG, TEEND

To the list of examples or to the main page

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Examples