<DIV>&gt;Message:&nbsp;6<BR>&gt;Date:&nbsp;Fri,&nbsp;16&nbsp;Oct&nbsp;2009&nbsp;08:18:35&nbsp;+0200&nbsp;(CEST)<BR>&gt;From:&nbsp;"Lorenzo&nbsp;Paulatto"&nbsp;&lt;paulatto@sissa.it&gt;<BR>&gt;Subject:&nbsp;Re:&nbsp;[Pw_forum]&nbsp;Pw_forum&nbsp;Digest,&nbsp;Vol&nbsp;28,&nbsp;Issue&nbsp;38<BR>&gt;To:&nbsp;"PWSCF&nbsp;Forum"&nbsp;&lt;pw_forum@pwscf.org&gt;<BR>&gt;Message-ID:&nbsp;&lt;48411.78.12.170.175.1255673915.squirrel@webmail.sissa.it&gt;<BR>&gt;Content-Type:&nbsp;text/plain;charset=iso-8859-1<BR>&gt;<BR>&gt;<BR>&gt;On&nbsp;Fri,&nbsp;October&nbsp;16,&nbsp;2009&nbsp;03:24,&nbsp;Q.J.Wang&nbsp;wrote:<BR>&gt;&gt;&nbsp;&nbsp;The&nbsp;problem&nbsp;is&nbsp;when&nbsp;I&nbsp;redo&nbsp;the&nbsp;relaxation&nbsp;,the&nbsp;value&nbsp;of&nbsp;'Total&nbsp;force'and<BR>&gt;&gt;&nbsp;&nbsp;the&nbsp;'P'&nbsp;become&nbsp;large&nbsp;in&nbsp;every&nbsp;bfgs&nbsp;cycle&nbsp;.And&nbsp;at&nbsp;last&nbsp;shows&nbsp;error&nbsp;:<BR>&gt;<BR>&gt;I&nbsp;see.&nbsp;Apart&nbsp;from&nbsp;a&nbsp;wacky&nbsp;initial&nbsp;configuration&nbsp;(you&nbsp;should&nbsp;check&nbsp;with<BR>&gt;xcrysden..)&nbsp;I&nbsp;suspect&nbsp;you&nbsp;might&nbsp;have&nbsp;used&nbsp;the&nbsp;same&nbsp;outdir&nbsp;and&nbsp;prefix&nbsp;for<BR>&gt;the&nbsp;two&nbsp;calculations,&nbsp;this&nbsp;usually&nbsp;produces&nbsp;some&nbsp;funny&nbsp;problems,&nbsp;can&nbsp;you<BR>&gt;check?</DIV>
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<DIV>According to your advice ,I checked the initial configuration with xcrysden ,there is no problem about the initia configuration .The outdir and prefix I used also not the same in the two caculations .<BR></DIV>
<DIV><BR>&gt;regards<BR>&gt;<BR>&gt;<BR>&gt;--&nbsp;<BR>&gt;Lorenzo&nbsp;Paulatto<BR>&gt;SISSA&nbsp;&nbsp;&amp;&nbsp;&nbsp;DEMOCRITOS&nbsp;(Trieste)<BR>&gt;phone:&nbsp;+39&nbsp;040&nbsp;3787&nbsp;511<BR>&gt;skype:&nbsp;paulatz<BR>&gt;www:&nbsp;&nbsp;&nbsp;http://people.sissa.it/~paulatto/<BR>&gt;<BR>&gt;<BR>&gt;<BR>&gt;----------------------------------------------------------------<BR>&gt;&nbsp;&nbsp;SISSA&nbsp;Webmail&nbsp;https://webmail.sissa.it/<BR>&gt;&nbsp;&nbsp;Powered&nbsp;by&nbsp;SquirrelMail&nbsp;http://www.squirrelmail.org/<BR>&gt;<BR>&gt;<BR>&gt;<BR>&gt;------------------------------<BR>&gt;<BR>&gt;Message:&nbsp;7<BR>&gt;Date:&nbsp;Fri,&nbsp;16&nbsp;Oct&nbsp;2009&nbsp;08:30:47&nbsp;+0200<BR>&gt;From:&nbsp;Paolo&nbsp;Giannozzi&nbsp;&lt;giannozz@democritos.it&gt;<BR>&gt;Subject:&nbsp;Re:&nbsp;[Pw_forum]&nbsp;Pw_forum&nbsp;Digest,&nbsp;Vol&nbsp;28,&nbsp;Issue&nbsp;38<BR>&gt;To:&nbsp;PWSCF&nbsp;Forum&nbsp;&lt;pw_forum@pwscf.org&gt;<BR>&gt;Message-ID:&nbsp;&lt;12DAC9A4-4846-4DBC-926B-6855066F67D5@democritos.it&gt;<BR>&gt;Content-Type:&nbsp;text/plain;&nbsp;charset=US-ASCII;&nbsp;format=flowed<BR>&gt;<BR>&gt;<BR>&gt;On&nbsp;Oct&nbsp;16,&nbsp;2009,&nbsp;at&nbsp;3:24&nbsp;,&nbsp;Q.J.Wang&nbsp;wrote:<BR>&gt;<BR>&gt;&gt;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;pot_extrapolation&nbsp;=&nbsp;'second_order'&nbsp;,<BR>&gt;&gt;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;wfc_extrapolation&nbsp;=&nbsp;'second_order'<BR>&gt;<BR>&gt;these&nbsp;are&nbsp;useless&nbsp;for&nbsp;structural&nbsp;optimizaton</DIV>
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<DIV>OK ,Let me have a try .</DIV>
<DIV><BR>&gt;---<BR>&gt;Paolo&nbsp;Giannozzi,&nbsp;Dept&nbsp;of&nbsp;Physics,&nbsp;University&nbsp;of&nbsp;Udine<BR>&gt;via&nbsp;delle&nbsp;Scienze&nbsp;208,&nbsp;33100&nbsp;Udine,&nbsp;Italy<BR>&gt;Phone&nbsp;+39-0432-558216,&nbsp;fax&nbsp;+39-0432-558222<BR></DIV><br><br><span title="neteasefooter"/><hr/>
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