[QE-users] force constant

[David Kostov]

Dear experts and developers

I am writing regarding my question again. As I went through the mailing list I noticed that, people have had this issue in several places before, but no one has get an answer. Can someone please let me know whether it is not possible to get the normal format (As without SOC)  second order force constant when the SOC is included?

Thank you  and your quick response is very much appreciated.
D.
    On Monday, October 7, 2019, 10:28:14 a.m. CST, David Kostov <dkca at yahoo.com> wrote:  
 
  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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