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: [email protected] <[email protected]> 代表 Pietro Delugas <[email protected]> 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 <[email protected]> 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" <[email protected]<mailto:[email protected]>> 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: [email protected]<mailto:[email protected]> <[email protected]<mailto:[email protected]>> 代表 Paolo Giannozzi <[email protected]<mailto:[email protected]>> 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 <[email protected]<mailto:[email protected]>> 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 [email protected]<mailto:[email protected]> 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 [email protected]<mailto:[email protected]> http://pwscf.org/mailman/listinfo/pw_forum
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