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<p>Dear Clarence,</p>
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<p>When posting to pw_forum please do not forget to write your affiliation!<br>
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<p>> As far as I know, the <span>turboTDDFT is not extended to metals, <br>
</span></p>
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<p><span>Yes, you are right.<br>
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<p><span>> So we should use fixed occupation in the scf calculation, right?</span><br>
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<p>Yes</p>
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<span>> However, if I use fixed occupation in scf, the error is </span>
<div>> ' charge is wrong: smearing is needed '. Because the system considered is odd electron.
</div>
<div><br>
Then you have to use smearing. I think there is no workaround with turboTDDFT for metals: one has to extend it to metals.<br>
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<div>> What should I do to calculate the adsorption coefficiency of system with odd electrons.</div>
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<p>aBsorption, not aDsorption<br>
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<p>Probably you may try to use turboEELS, which is extended to metals. Namely, use very small q (but not exactly zero) and plot the imaginary part of the dielectric function.<br>
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<p>HTH</p>
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<p>Iurii<br>
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<font size="3" face="'Times New Roman', Times, serif" color="808080">--<br>
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<div id="divRplyFwdMsg" dir="ltr"><font style="font-size:11pt" face="Calibri, sans-serif" color="#000000"><b>From:</b> pw_forum-bounces@pwscf.org <pw_forum-bounces@pwscf.org> on behalf of LEUNG Clarence <liangxy123@hotmail.com><br>
<b>Sent:</b> Monday, March 6, 2017 9:51 AM<br>
<b>To:</b> pw_forum@pwscf.org<br>
<b>Subject:</b> [Pw_forum] Error in Turbo_lanczos.x to calculate the adsorption coefficiency</font>
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<p>Dear PWscf users,</p>
<p><br>
</p>
<p>As far as I know, the <span>turboTDDFT is not extended to metals, So we should use fixed occupation in the scf calculation, right?</span></p>
<p><span><br>
</span></p>
<p><span>However, if I use fixed occupation in scf, the error is </span></p>
<div><br>
</div>
<div>' charge is wrong: smearing is needed '. Because the system considered is odd electron.</div>
<div><br>
</div>
<div>What should I do to calculate the adsorption coefficiency of system with odd electrons.</div>
<div><br>
</div>
<div>Many thanks,</div>
<div><br>
</div>
<div>Clarence</div>
<div><br>
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