Dear Dr. Giannozzi,<br><br>thank you for the answer! I could find it myself looking in the output file a bit more carefully...<br>One thing, which is somehow contrary to my expectations, is that the final scf energy is higher<br>
than the last one from vc-relax. Could you, please, elaborate a bit on the matter?<br><br>Best regards,<br>Maxim. <br><br><div class="gmail_quote">2011/4/19 Paolo Giannozzi <span dir="ltr"><<a href="mailto:giannozz@democritos.it">giannozz@democritos.it</a>></span><br>
<blockquote class="gmail_quote" style="margin: 0pt 0pt 0pt 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;"><div class="im"><br>
On Apr 18, 2011, at 15:58 , νΑΛΣΙΝ πΟΠΟΧ wrote:<br>
<br>
> comparing vc-relax calculations between BFGS(4.2.1)<br>
> and the latest BFGS(from CVS) I faced with a following problem<br>
<br>
</div>there is no problem, or at least, not in your output. There are<br>
two differences wrt the previous version:<br>
1) the first optimization step in vc-relax algorithm was modified,<br>
so vc-relax should now converge slightly better<br>
2) since everybody was complaining all the time that "I made a<br>
scf calculation and got different result from vc-relax", a final<br>
scf step with G-vectors appropriate for the final cell was added.<br>
Why one gets different results etc etc has been explained no<br>
less than 1001 times in this mailing list.<br>
<br>
There can be a problem in this last step, explained here:<br>
<a href="http://www.democritos.it/pipermail/pw_forum/2011-April/020052.html" target="_blank">http://www.democritos.it/pipermail/pw_forum/2011-April/020052.html</a><br>
Solution, for the time being: ignore it.<br>
<br>
P.<br>
<font color="#888888">--<br>
Paolo Giannozzi, Dept of Chemistry&Physics&Environment,<br>
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>
Phone +39-0432-558216, fax +39-0432-558222<br>
</font><div><div></div><div class="h5"><br>
<br>
<br>
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