[Pw_forum] 答复: 答复: 答复: PW input ibrav = 0
Zhou Jianqiang
jqzhou_hit at hotmail.com
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>
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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<tel:+39%200432%20558216>, fax +39-0432-558222<tel:+39%200432%20558222>
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