[QE-users] force constant

[David Kostov]

 Dear Lorenzo
Thank you for your support. But it does not work. I got the following error

forrtl: severe (59): list-directed I/O   syntax error, unit 1, file /project/6004094/FM-SOC/symmetry-227/espresso-222/matdyn1.xml



with q2r: &INPUT
        zasr='crystal',
        flfrc=' espresso.ifc2'
/
  2 2 2
  6
  matdyn1.xml
  matdyn2.xml
  matdyn3.xml
  matdyn4.xml
  matdyn5.xml
  matdyn6.xml
/

    On Wednesday, October 9, 2019, 1:33:34 a.m. CST, Lorenzo Paulatto <paulatz at gmail.com> wrote:  
 
 
> 
>   &INPUT
>          zasr='crystal',
>          flfrc=' espresso.ifc2'
> /
> 2 2 2
> 6
> matdyn0
> matdyn1.xml
> matdyn2.xml
> matdyn3.xml
> matdyn4.xml
> matdyn5.xml
> matdyn6.xml
> /
> 
> This didnot read matdyn0 and the job crashed. 


Don't put matdyn0, it contains the list of files, but here you are 
giving the list by hand. This should work:
    &INPUT
          zasr='crystal',
          flfrc=' espresso.ifc2'
  /
  2 2 2
  6
  matdyn1.xml
  matdyn2.xml
  matdyn3.xml
  matdyn4.xml
  matdyn5.xml
  matdyn6.xml

hth



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.
> 
>  >
>  > _______________________________________________
>  > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
>  > users mailing list users at lists.quantum-espresso.org 
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>  >
> 
> -- 
> Lorenzo Paulatto - Paris
> _______________________________________________
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
> users mailing list users at lists.quantum-espresso.org 
> <mailto:users at lists.quantum-espresso.org>
> https://lists.quantum-espresso.org/mailman/listinfo/users
> 
> _______________________________________________
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
> users mailing list users at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users
> 

-- 
Lorenzo Paulatto - Paris
_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
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