[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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