[QE-users] force constant

[Lorenzo Paulatto]

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