<div>the restart mode does not work as well, it also appear the same error</div>
<div> task # 0<br> from bfgs : error # 1<br> bfgs history already reset at previous step<br>and I use another machine run the same job ,it is the same, so I think it is the pseudo potential problem.</div>
<div> </div>
<div>thank you for Lorenzo Paulatto and Paolo Giannozzi 's help, <br><br></div>
<div class="gmail_quote">2010/3/4 Lorenzo Paulatto <span dir="ltr"><<a href="mailto:paulatto@sissa.it">paulatto@sissa.it</a>></span><br>
<blockquote class="gmail_quote" style="PADDING-LEFT: 1ex; MARGIN: 0px 0px 0px 0.8ex; BORDER-LEFT: #ccc 1px solid">
<div class="im">On Wed, 03 Mar 2010 17:15:29 +0100, Wei Zhou <<a href="mailto:zdw2000@gmail.com">zdw2000@gmail.com</a>> wrote:<br>> task # 0<br>> from bfgs : error # 1<br>> bfgs history already reset at previous step<br>
<br></div>I would say that "Pulay-stress" breaks the BFGS algorithm, what happens if<br>you (manually) restart the calculation from the last valid configuration<br>you've got? Also note that your atoms are so close now, that you are<br>
likely to get "diagonalization errors", in that case you'll need to find<br>or generate harder pseudopotentials.<br>
<div class="im"><br><br>> it seems that the following OLD error come from pot_extrapolation =<br>> 'second_order' ,<br>> wfc_extrapolation = 'second_order' , I erase them then it disappear<br>
<br></div>Well, they were NOT specified in the input file you have sent to the list,<br>furthermore it is specified in the documentation that those options should<br>only be used for dynamics, not for BFGS.<br><br>best regards<br>
<font color="#888888"><br>--<br></font>
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<div class="h5">Lorenzo Paulatto<br><br>*** Note: my affiliation has changed! please send future<br>correspondence to: <<a href="mailto:Lorenzo.Paulatto@impmc.upmc.fr">Lorenzo.Paulatto@impmc.upmc.fr</a>> ***<br><br>
post-doc @ IMPMC/UPMC - Université Paris 6<br>phone: +33 (0)1 44 27 74 89<br>www: <a href="http://www-int.impmc.upmc.fr/~paulatto/" target="_blank">http://www-int.impmc.upmc.fr/~paulatto/</a><br><br>previously:<br>phd student @ SISSA & DEMOCRITOS (Trieste)<br>
phone: +39 040 3787 511<br>www: <a href="http://people.sissa.it/~paulatto/" target="_blank">http://people.sissa.it/~paulatto/</a><br>_______________________________________________<br>Pw_forum mailing list<br><a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>
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<a href="mailto:zdw2000@gmail.com">zdw2000@gmail.com</a><br>