[QE-users] force constant

David Kostov dkca at yahoo.com
Mon Oct 7 12:37:04 CEST 2019


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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