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Constrained MD using a canonical ensemble

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Revision as of 14:41, 24 February 2017 by Karsai (talk | contribs)

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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

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Examples