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
<[email protected]> 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
_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
users mailing list [email protected]
https://lists.quantum-espresso.org/mailman/listinfo/users _______________________________________________
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users mailing list [email protected]
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