Dear Mohsen, Thank for your answer. I didn't get this message. The calculation seems to terminate correctly. I just wonder if the problem that I mention earlier is an error or there is another interpretation. Do u have any ideas?
Best, Seiha. ________________________________ From: pw_forum-bounces at pwscf.org [pw_forum-bounces at pwscf.org] on behalf of Mohsen Modaresi [[email protected]] Sent: Sunday, August 17, 2014 7:28 AM To: PWSCF Forum Subject: Re: [Pw_forum] lattice parameter in 'vc-relax' mode doesn't change Dear Sokseiha, May be you faced with, "Message from routine stres: noncollinear stress + GGA not implemented " . I think developers should add a warning term for this message. Best, On Sun, Aug 17, 2014 at 7:03 AM, Sokseiha Muy <sokseiha at mit.edu<mailto:sokseiha at mit.edu>> wrote: Dear all QE users, I'm using QE to study the properties of BaF2 which is a cubic material. I notice that when I used the option 'vc-relax' to optimized my structure, in the output the volume of the unit cell change as expected but the lattice parameter is the same for every step. Since the unit cell is cubic, it is contradictory that the volume change while the lattice parameter remains constant. Is this an error or is there any explanation that I'm not aware of? Thank you in advance for your help. Seiha. Sokseiha MUY, Department of Materials Science and Engineering, MIT. _______________________________________________ Pw_forum mailing list Pw_forum at pwscf.org<mailto:Pw_forum at pwscf.org> http://pwscf.org/mailman/listinfo/pw_forum -- Mohsen Modarresi, PhD student of Solid State Physics, Ferdowsi University of Mashhad, Iran. Phone +98-9133452131 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140818/408cfa72/attachment.html
