Hello Can you please provide more details, like which pseudopotentials you are using, and also the ATOMIC POSITIONS?
Thank you Manjusha Postdoctoral Researcher Department of Chemistry University of Paderborn, Germany 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 >
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