[QE-users] 2nd order IFC for FM system
jayangani ranasinghe
jayanganir at yahoo.com
Wed May 22 02:16:32 CEST 2019
Dear QE community
I want to calculate ifc2 file for a FM system. Can you please me know the necessary parameters for the ph.in and q2r.in files. Are there any changes for metallic systems,?
Or are they the same format as for NM systems?
(I have these two files and wanted to know the changes)
ph.in scf
&INPUTPH
prefix = 'UMo',
ldisp = .true., fildrho = 'fildrho',
fildvscf = 'fildvscf',
recover=.true.
nq1 = 2 , nq2 = 2 , nq3 = 2
/
q2r.in
&INPUT
fildyn='matdyn',
zasr='crystal',
flfrc=' espresso.ifc2'
/
Thank you
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