[Pw_forum] 答复: 答复: 答复: PW input ibrav = 0

Tue Feb 27 09:29:24 CET 2018

Thank you very much for your information, and I will discuss this issue with my boss (Matteo Calandra) and see what to do next.

Cheers,

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 Pietro Delugas <pdelugas at sissa.it>
发送时间: 2018年2月27日 6:21
收件人: PWSCF Forum
主题: Re: [Pw_forum] 答复: 答复: PW input ibrav = 0

It runs.  but you are still using two pseudopotentials made for different functionals and it is wrong.

Il 26 feb 2018 10:29 PM, Zhou Jianqiang <jqzhou_hit at hotmail.com> ha scritto:

Thank you very much! By changing the order, the code finally runs!

All the best,

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 Pietro Delugas <pdelugas at sissa.it>
发送时间: 2018年2月26日 19:36
收件人: PWSCF Forum
主题: Re: [Pw_forum] 答复: PW input ibrav = 0

The order is different and there is Hubbard_U(1) set in both inputs. In one case refering to to Ti d orbitals in the other case it is refering to Se; for which the program should actually stop, because it is not no l is defined and the program sets l the index to -1.
The program is possibly writing something out of bounds and causing the check on dft to fail.

Il 26 feb 2018 6:24 PM, Lorenzo Paulatto <paulatz at gmail.com> ha scritto:
It looks like you are using two pseudopotentials with different functionals, this is not allowed and will cause an error independently of the ibrav value. I don't think changing the order of the elements can make a difference, this is probably a PEBKAC. Take a consistent choice of pseudopotentials and you will not have this problem anymore.

--
Lorenzo Paulatto
Written on a virtual keyboard with real fingers

On Feb 26, 2018 17:45, "Zhou Jianqiang" <jqzhou_hit at hotmail.com<mailto: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<tel:01%2069%2033%2044%2085>

________________________________
发件人: pw_forum-bounces at pwscf.org<mailto:pw_forum-bounces at pwscf.org> <pw_forum-bounces at pwscf.org<mailto:pw_forum-bounces at pwscf.org>> 代表 Paolo Giannozzi <p.giannozzi at gmail.com<mailto: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>

_______________________________________________
Pw_forum mailing list
Pw_forum at pwscf.org<mailto:Pw_forum at pwscf.org>
http://pwscf.org/mailman/listinfo/pw_forum

--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216<tel:+39%200432%20558216>, fax +39-0432-558222<tel:+39%200432%20558222>

_______________________________________________
Pw_forum mailing list
Pw_forum at pwscf.org<mailto: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/20180227/90fb1b73/attachment.html>