Thanks.<div><br></div><div>Yundi<br><br><div class="gmail_quote">On Tue, Jul 9, 2013 at 11:22 AM, Yundi Quan <span dir="ltr"><<a href="mailto:yquan@ucdavis.edu" target="_blank">yquan@ucdavis.edu</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><br><br><div class="gmail_quote">---------- Forwarded message ----------<br>From: <b class="gmail_sendername"></b> <span dir="ltr"><<a href="mailto:tran@theochem.tuwien.ac.at" target="_blank">tran@theochem.tuwien.ac.at</a>></span><br>
Date: Tue, Jul 9, 2013 at 11:19 AM<br>Subject: Re: [Wien] kinetic energy in WIEN2k<br>To: A Mailing list for WIEN2k users <<a href="mailto:wien@zeus.theochem.tuwien.ac.at" target="_blank">wien@zeus.theochem.tuwien.ac.at</a>><br>
<br>
<br>Yes, but not by default. In the 1st line of case.in0 you have to<br>
replace TOT by KXC. Then, in case.scf the kinetic energy corresponds to<br>
the keyword :EKIN. Be aware that the value is wrong when LDA+U is used.<br>
<br>
F. Tran<br>
<div><br>
On Tue, 9 Jul 2013, Yundi Quan wrote:<br>
<br>
> Does WIEN2k_12 write kinetic energy term in case.scf file?<br>
><br>
><br>
><br>
><br>
> Yundi<br>
><br>
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