On Sun, Dec 8, 2019 at 9:54 PM sarashs <[email protected]> wrote: the minimum energy cell [...] should be around 4.95 [A] >
> ibrav = 2, celldm(1) =4.9505 celldm is in a.u. , not in A. Paolo -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
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