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]> 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 <+33%201%2069%2033%2044%2085>* > > _______________________________________________ > Pw_forum mailing list > [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, fax +39-0432-558222
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