On Wed, Mar 11, 2020 at 4:36 PM De Gary, Alban <[email protected]> wrote:
Cell dimensions in your input seems to be in Angstrom or it is converted in > bohr ? > Angstrom. How to provide cell parameters and atomic positions is explained in a detailed way in in file(s) PW/Doc/INPUT_PW.* > Why did you use only 2 Kpoints grid ? > because it was sufficient for the goal I had (plotting the charge density). 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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