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-boun...@pwscf.org <pw_forum-boun...@pwscf.org> 代表 Pietro Delugas <pdelu...@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_...@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-boun...@pwscf.org <pw_forum-boun...@pwscf.org> 代表 Pietro Delugas <pdelu...@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 <paul...@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_...@hotmail.com<mailto:jqzhou_...@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-boun...@pwscf.org<mailto:pw_forum-boun...@pwscf.org> <pw_forum-boun...@pwscf.org<mailto:pw_forum-boun...@pwscf.org>> 代表 Paolo Giannozzi <p.gianno...@gmail.com<mailto:p.gianno...@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_...@hotmail.com<mailto:jqzhou_...@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@pwscf.org<mailto:Pw_forum@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@pwscf.org<mailto:Pw_forum@pwscf.org> http://pwscf.org/mailman/listinfo/pw_forum
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