[Pw_forum] PW input ibrav = 0

[Manjusha Chugh]

Hello

Can you please provide more details, like which pseudopotentials you are
using, and also the ATOMIC POSITIONS?

Thank you

Manjusha
Postdoctoral Researcher
Department of Chemistry
University of Paderborn, Germany

On Mon, Feb 26, 2018 at 11:48 AM, Zhou Jianqiang <jqzhou_hit at hotmail.com>
wrote:

> Dear Developers,
>
>
> I have a problem when setting ibrav = 0. I did two tests and the only
> differences between the two are:
>
>    1.
>         ibrav=  4,
>         celldm(1)=6.6893,
>         celldm(3)=1.697,
>
>    2.
>         ibrav =  0,
>         A = 3.53600 ,
>
> CELL_PARAMETERS {alat}
>   0.866025403784439  -0.500000000000000   0.000000000000000
>   0.000000000000000   1.000000000000000   0.000000000000000
>   0.000000000000000   0.000000000000000   1.697963800904977
>
> The first test can run, but the second run reports error message:
>
>      Error in routine set_dft_from_name (1):
>       conflicting values for icorr
>
>
> Can someone tell me the reason? I am using " Program PWSCF v.6.2".
>
> Many thanks!
>
> Sky
>
>
>
> *--------------------------------------------------------------------------------------------------*
> *Jianqiang (Sky) ZHOU*
>
>
> *European Theoretical Spectroscopy Facility Institut des NanoSciences de
> Paris (INSP) *
> * Sorbonne Université - Case 840 - 4 place Jussieu *
>
> * Barre 2232, étage 2, pièce 11 75005 PARIS *
> *http://etsf.polytechnique.fr/People/Sky
> <https://theory.polytechnique.fr/squirrelmail/src/compose.php?send_to=gaelle.bruant%40polytechnique.edu>*
> *tel : +33 (0)1 69 33 44 85 <+33%201%2069%2033%2044%2085>*
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20180226/3cfec81d/attachment.html>