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

[Mohsen Modaresi]

Dear Sokseiha,

You should attach your in/out put files for more appropriate discussion.
In this situation the work will finished normally with out any problem or
warning. But if you want see the stress tensor in the out put file you will
face with
     "Message from routine stres:
     noncollinear stress + GGA not implemented " .
So, you should check the vcrelax out put file and try to find the out put
of stress routine.

Best,


On Mon, Aug 18, 2014 at 10:00 PM, Sokseiha Muy <sokseiha at mit.edu> wrote:

>  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 [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
>
>    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> 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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>>
>
>
>
> --
> Mohsen Modarresi,
> PhD student of Solid State Physics, Ferdowsi University of Mashhad, Iran.
> Phone +98-9133452131
>
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>



-- 
Mohsen Modarresi,
PhD student of Solid State Physics, Ferdowsi University of Mashhad, Iran.
Phone +98-9133452131
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