[QE-users] force constant

[Lorenzo Paulatto]

Remove the slash at the end, like in my email

-- 
Lorenzo Paulatto

On Wed, 9 Oct 2019, 11:10 David Kostov, <dkca at yahoo.com> wrote:

> 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
> > <mailto: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
> )
> > 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)
> users mailing list 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
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