[QE-users] problem with number of atoms in pw.x

[Paolo Giannozzi]

On Sat, Sep 12, 2020 at 12:43 PM Marcelo Albuquerque <marcelofilho at id.uff.br>
wrote:

Would it be possible to run dist.x along with the input file to find out
> which atom(s) is(are) positioned incorrectly?
>

not sure what you mean: dist.x reads the input file of pw.x. Have a look at
PW/src/run_pwscf.f90 if you want to change its behavior (just locate
"dist.x" in the code, it's very simple).

Paolo
---
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222Phone +39-0432-558216, fax
+39-0432-558222
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