[Pw_forum] 答复: PW input ibrav = 0

[Zhou Jianqiang]

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


________________________________
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<mailto: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<tel:+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, fax +39-0432-558222

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