<html><head></head><body><div class="yahoo-style-wrap" style="font-family:Helvetica Neue, Helvetica, Arial, sans-serif;font-size:13px;"><div style="font-family:'Helvetica Neue', Helvetica, Arial, sans-serif;font-size:13px;color:#26282a;">Dear QE community<div><div id="ydp2c3d3445yiv3629588836"><div><div class="ydp2c3d3445yiv3629588836yahoo-style-wrap" style="font-family:Helvetica Neue, Helvetica, Arial, sans-serif;font-size:13px;"><div><br></div><div>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,?</div><div><br></div><div>Or are they the same format as for NM systems? <br></div><div><br></div><div>(I have these two files and wanted to know the changes)</div><div><br></div><div><br></div><div>ph.in</div><div><div> scf<br> &INPUTPH<br> prefix = 'UMo',<br><div> ldisp = .true.,</div> fildrho = 'fildrho',<br> fildvscf = 'fildvscf',<br> recover=.true.<br> nq1 = 2 , nq2 = 2 , nq3 = 2<br> /</div><div><br></div><div><br></div><div>q2r.in</div><div><br></div><div><div> &INPUT<br> fildyn='matdyn',<br> zasr='crystal',<br> flfrc=' espresso.ifc2'<br> /<br><br><br></div>Thank you <br></div></div></div></div></div></div>
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