There are multiple errors in your input:
- number of atoms (nat) inconsistent with atom list
- incorrect syntax ("occupationS"), missing data ("degauss")
- missing lattice information (you need a CELL_PARAMETERS card)On Thu, Sep 6, 2018 at 12:17 AM, Fedaa Nada <[email protected]> wrote: > Hello, > I need to I am trying to do structural optimization Ca9(PO4)6 > when I am trying to run the calculation it always gives me error. > attached the input file > > _______________________________________________ > users mailing list > [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users > -- 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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