[Pw_forum] lattice parameter in 'vc-relax' mode doesn't change
sokseiha at mit.edu
Mon Aug 18 19:30:38 CEST 2014
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?
From: pw_forum-bounces at pwscf.org [pw_forum-bounces at pwscf.org] on behalf of Mohsen Modaresi [modaresi.mohsen at gmail.com]
Sent: Sunday, August 17, 2014 7:28 AM
To: PWSCF Forum
Subject: Re: [Pw_forum] lattice parameter in 'vc-relax' mode doesn't change
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.
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.
Department of Materials Science and Engineering,
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PhD student of Solid State Physics, Ferdowsi University of Mashhad, Iran.
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