[QE-users] force constant

[David Kostov]

 Thank you very much for your suggestion. I tried to follow this, but could not produce the force constant file.
 &INPUT
        zasr='crystal',
        flfrc=' espresso.ifc2'
/
2 2 2
6matdyn0
matdyn1.xml
matdyn2.xml
matdyn3.xml
matdyn4.xml
matdyn5.xml
matdyn6.xml
/
This didnot read matdyn0 and the job crashed. Then I copied matdyn0 as matdyn0.xml and changed the q2r.in as follows:
 &INPUT
        fildyn='matdyn.xml',
        zasr='crystal',
        flfrc=' espresso.ifc2'
/

This created espresso.ifc2.xml file. But I am not sure whether this method is correct or wrong and I also need to know how to change this to original espresso.ifc2 format. It is because I need this force constant file to use for thermal conductivity calculation with ShengBTE. 

Thank you in advance.
D.



    On Monday, October 7, 2019, 5:01:23 a.m. CST, Lorenzo Paulatto <paulatz at gmail.com> wrote:  
 
 Errata: you need to put the grid dimensions, then the number of the 
files, then the list, i.e.

4 4 4
  15
dynmat1.xml
dynamt2.xml
..
dynamt15.xml



On 07/10/2019 12:37, David Kostov wrote:
> Dear users and experts
> 
> I want to calculate the second order interatomic force constant. In my 
> system I have applied spin orbit coupling. In this case in ph.x the 
> matdyn files are in xml format except matdyn0. So how do I write the 
> q2r.in file?
> 
> With the following q2r.in, it complains about matdyn0,
> 
>   &INPUT
>          fildyn='matdyn.xml',
>          zasr='crystal',
>          flfrc=' espresso.ifc2'
>      /
> 
> 
> when fildyn='matdyn' , it complains about other matdyn1, matdyn2, etc... 
> files.
> 
> Can someone please help for this ? Thank you
> 
> D.
> 
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-- 
Lorenzo Paulatto - Paris
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