[Q-e-developers] Error in Phonon Code_Spin orbit coupling calculation

[Paolo Giannozzi]

Even in that case, the phonon code writes a *.dyn0 file, but q2r
expects a *.dyn0.xml file:
   http://www.mail-archive.com/pw_forum%40pwscf.org/msg28464.html
I made a workaround in the example:
   http://www.mail-archive.com/pw_forum%40pwscf.org/msg28482.html

Paolo

On Wed, Jun 29, 2016 at 10:22 AM, Andrea Dal Corso <dalcorso at sissa.it> wrote:
> phonon with spin-orbit requires dynamical matrices in .xml format. You
> need to call the dynamical matrix with the .xml extension.
>
> Andrea
>
> On Fri, 2016-06-24 at 12:43 +0900, Manoj Kumar Sharma wrote:
>> Dear QE developers,
>>
>> During my Phonon dispersion calculations for spin-orbit case (using
>> espresso-5.4.0) I found following error in the q2r.x output file:  "fle
>> abc.dyn0.xml not found". However I already had run same calculations using
>> 5.1.2 version and there was no problem. Then I go through the literature
>> and found that in the q2r.f90 file of Phonon code (5.4.0 version) there is
>> an error in line 137. It searches for "dyn0.xml" file but ph.x generate
>> only "dyn0" file in any case. Kindly correct the error.
>>
>>
>> *With sincere regards,*
>>
>> *Dr. Manoj Kumar Sharma*
>>
>>
>> *Postdoctoral FellowMaterials Physics Research Team*
>>
>> *Pohang Accelerator Laboratory*
>>
>> *Pohang, Korea*
>> _______________________________________________
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>
> --
> Andrea Dal Corso                    Tel. 0039-040-3787428
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> I-34136 Trieste (Italy)             e-mail: dalcorso at sissa.it
>
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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222