[Pw_forum] lattice parameter in 'vc-relax' mode doesn't change

Mohsen Modaresi modaresi.mohsen at gmail.com
Sun Aug 17 07:28:36 CEST 2014

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.


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.
> Seiha.
>  Sokseiha MUY,
> Department of Materials Science and Engineering,
> MIT.
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> Pw_forum at pwscf.org
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Mohsen Modarresi,
PhD student of Solid State Physics, Ferdowsi University of Mashhad, Iran.
Phone +98-9133452131
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