[QE-users] 2nd order IFC for FM system

jayangani ranasinghe jayanganir at yahoo.com
Wed May 22 12:05:51 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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