vdW-DF functional and cell optimisation

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zhaohui · #1 Post by **zhaohui** » Mon Oct 22, 2012 12:13 pm

From the old on-line document it was mentioned that " The optimisation of the cell (ISIF=3 and higher) is currently not possible". However, in the new on-line document this sentence has been removed. I wonder: does it mean that the optimisation with ISIF=3 and higher is possible now? If yes, from which VASP version it is possilbe? I am currently using 5.2.12.

Thanks a lot for any response.

Best regards,
Zhaohui

kelum · #2 Post by **kelum** » Mon Oct 22, 2012 4:23 pm

the 5.2.12 from November 2011 can do cell optimisations for spin-unpolarised systems, the 5.3.1 can do also spin-polarised,

best,
jiri