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<DIV><FONT face=Verdana color=#000080 size=2>I am using CG style
diagonalization, in fact.</FONT></DIV>
<DIV><FONT face=Verdana color=#000080 size=2></FONT> </DIV>
<DIV><FONT face=Verdana color=#000080 size=2></FONT> </DIV>
<DIV><FONT face=Verdana color=#c0c0c0 size=2>2009-09-10 </FONT></DIV><FONT
face=Verdana color=#000080 size=2>
<HR style="WIDTH: 100px" align=left color=#b5c4df SIZE=1>
</FONT>
<DIV><FONT face=Verdana color=#c0c0c0 size=2><SPAN>shypirate</SPAN>
</FONT></DIV>
<HR color=#b5c4df SIZE=1>
<DIV><FONT face=Verdana size=2><STRONG>发件人：</STRONG> Gabriele Sclauzero
</FONT></DIV>
<DIV><FONT face=Verdana size=2><STRONG>发送时间：</STRONG> 2009-09-10 15:23:48
</FONT></DIV>
<DIV><FONT face=Verdana size=2><STRONG>收件人：</STRONG> PWSCF Forum </FONT></DIV>
<DIV><FONT face=Verdana size=2><STRONG>抄送：</STRONG> </FONT></DIV>
<DIV><FONT face=Verdana size=2><STRONG>主题：</STRONG> Re: [Pw_forum] performance
of occupation='fixed' and ='smearing' </FONT></DIV>
<DIV><FONT face=Verdana size=2></FONT> </DIV>
<DIV><FONT face=Verdana size=2>
<DIV></DIV>
<DIV></DIV>
<DIV>shypirate wrote:</DIV>
<DIV>> Dear all:</DIV>
<DIV>> When I use pw.x, I find that performance of different occupations are </DIV>
<DIV>> different. If I set occupation='smearing', it takes about 6 minutes for </DIV>
<DIV>> one diagonalization step, but 24 minutes for occupation='fixed'. I have </DIV>
<DIV>> set the same "nbnd" and "K_POINTS" for both. My question is, why is the </DIV>
<DIV>> performance difference?</DIV>
<DIV></DIV>
<DIV>If it's like you say, the only possible difference that comes to my mind is in the number </DIV>
<DIV>of iterations used in the Davidson algorithm for diagonalization (though I never thought </DIV>
<DIV>it could depend on the occupations method). Please check for the keyword "iterations" </DIV>
<DIV>(which is printed together with the number of iterations after each diagonalization step):</DIV>
<DIV> > grep iterations yourfile</DIV>
<DIV>and let me know the output.</DIV>
<DIV></DIV>
<DIV>GS</DIV>
<DIV></DIV>
<DIV>> Best Wishes,</DIV>
<DIV>> Y.P.Wang</DIV>
<DIV>> </DIV>
<DIV>> </DIV>
<DIV>> ------------------------------------------------------------------------</DIV>
<DIV>> </DIV>
<DIV>> _______________________________________________</DIV>
<DIV>> Pw_forum mailing list</DIV>
<DIV>> Pw_forum@pwscf.org</DIV>
<DIV>> http://www.democritos.it/mailman/listinfo/pw_forum</DIV>
<DIV></DIV>
<DIV>-- </DIV>
<DIV></DIV>
<DIV></DIV>
<DIV>o ------------------------------------------------ o</DIV>
<DIV>| Gabriele Sclauzero, PhD Student |</DIV>
<DIV>| c/o: SISSA & CNR-INFM Democritos, |</DIV>
<DIV>| via Beirut 2-4, 34014 Trieste (Italy) |</DIV>
<DIV>| email: sclauzer@sissa.it |</DIV>
<DIV>| phone: +39 040 3787 511 |</DIV>
<DIV>| skype: gurlonotturno |</DIV>
<DIV>o ------------------------------------------------ o</DIV>
<DIV>_______________________________________________</DIV>
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