[Pw_forum] 答复: PW input ibrav = 0

[Paolo Giannozzi]

The order of atom types is not the same (which is not without consequences
in a DFT+U calculation).

On Mon, Feb 26, 2018 at 3:57 PM, Zhou Jianqiang <jqzhou_hit at hotmail.com>
wrote:

> Dear Paolo,
>
>
> I really did not find anything else different... Here I attach the result
> from a vimdiff.
>
>
> 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>*
>
>
> ------------------------------
> *发件人:* pw_forum-bounces at pwscf.org <pw_forum-bounces at pwscf.org> 代表 Paolo
> Giannozzi <p.giannozzi at gmail.com>
> *发送时间:* 2018年2月26日 12:45
> *收件人:* PWSCF Forum
> *主题:* Re: [Pw_forum] PW input ibrav = 0
>
> The error you get cannot come from  ibrav, a, c, cell_parameter. Please do
> a "diff" of the two inputs and you will find something else.
>
> 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>*
>
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>
>
>
> --
> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216 <+39%200432%20558216>, fax +39-0432-558222
> <+39%200432%20558222>
>
>
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>



-- 
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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