It is a good idea to set "alat" to the "true" lattice parameter, not to 1 (although the code should work irrespective of the value chosen for "alat", as long as the cell and the atomic positions are correct)
Paolo On Sun, Apr 19, 2020 at 6:22 PM rekha sharma <rekha1997...@gmail.com> wrote: > hmm, Sorry. > > My fault. defined alat=X and a11=X in CELL_PARAMETERS alat > Defining alat=1 cured the problem. > > Thank you very much for your response and inconvenience is regretted. > > Best Wishes > Ms. Rekha > > > > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) > users mailing list users@lists.quantum-espresso.org > 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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