<html><head><meta http-equiv="content-type" content="text/html; charset=utf-8"></head><body dir="auto">If the number of elections per cell is odd, the system is metallic and its dielectric constant is infinite. SB<br><br><div id="AppleMailSignature" dir="ltr">--<div>Stefano Baroni, Trieste -- swift message written and sent on the go</div></div><div dir="ltr"><br>On 7 Jul 2019, at 16:08, LEUNG Clarence <<a href="mailto:liangxy123@hotmail.com">liangxy123@hotmail.com</a>> wrote:<br><br></div><blockquote type="cite"><div dir="ltr">
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Dear QE users,</div>
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Recently, I want to calculate Raman spectra by ph.x. However, the Electric Fields Calculation doesn't converge in 100 step.</div>
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The input file as follows ,</div>
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<span>&INPUTPH</span></div>
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<div> tr2_ph = 1.0d-16 ,<br>
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<div> ldisp = .true. ,<br>
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<div> lraman = .true. ,<br>
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<div> fildyn = '2-3.dyn' ,<br>
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<div> fildrho = '2-3.drho' ,<br>
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<div> epsil=.false.,<br>
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<div> trans=.true.,<br>
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<div> asr=.true.<br>
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<div> nq1 = 1 ,<br>
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<div> nq2 = 1 ,<br>
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<div> nq3 = 1 ,<br>
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<div> recover = .false.,<br>
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<div style=""><font color="#000000" face="Calibri, Helvetica, sans-serif"><span style="font-size: 12pt;">In addition, it is found that occupations in scf must be set as fixed. However,</span><span style="font-size: 12pt;"> there is an error in scf <span style="margin: 0px; font-size: 12pt; font-family: Calibri, Helvetica, sans-serif; background-color: rgb(255, 255, 255)">when
the number of<span> </span></span><span style="font-family: Calibri, Helvetica, sans-serif; background-color: rgb(255, 255, 255); display: inline !important">electron</span><span style="margin: 0px; font-size: 12pt; font-family: Calibri, Helvetica, sans-serif; background-color: rgb(255, 255, 255)"> of
one system is odd. So how to solve it?</span></span></font></div>
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<div style=""><font color="#000000" face="Calibri, Helvetica, sans-serif">Many thanks.</font></div>
<div style=""><font color="#000000" face="Calibri, Helvetica, sans-serif">LIANG Xiongyi</font></div>
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