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 [email protected]
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 [email protected]
https://lists.quantum-espresso.org/mailman/listinfo/users
