[QE-users] DMARC ViolationDKIM Violation[SPF Violation] Re: Problem of convergence

[Paolo Giannozzi]

On Wed, Mar 11, 2020 at 4:36 PM De Gary, Alban <Alban.DeGary at evotec.com>
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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