[Pw_forum] lattice parameter in 'vc-relax' mode doesn't change
modaresi.mohsen at gmail.com
Sun Aug 17 07:28:36 CEST 2014
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> 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.
> Sokseiha MUY,
> Department of Materials Science and Engineering,
> Pw_forum mailing list
> Pw_forum at pwscf.org
PhD student of Solid State Physics, Ferdowsi University of Mashhad, Iran.
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