<div>Thanks! I did it with another session and not much change but it works again! Thanks!</div>
<div> </div>
<div>Bo<br><br> </div>
<div><span class="gmail_quote">On 11/16/07, <b class="gmail_sendername">mammano_f</b> <<a href="mailto:mammano_f@libero.it">mammano_f@libero.it</a>> wrote:</span>
<blockquote class="gmail_quote" style="PADDING-LEFT: 1ex; MARGIN: 0px 0px 0px 0.8ex; BORDER-LEFT: #ccc 1px solid">Check in the errors file. Probably you have to decrease the Muffin-Tin<br>radii in struct file because of an overlap of atomic Muffin-Tin volumes.
<br><br>Ciao<br>Frencesco<br><br><br><br><br><br><br>> Dear Wien2k users and developlers,<br>><br>> I just got a wield problem with Volume optimizing a rocksalt like structure<br>> with PbTe, I followed the example in the userguide, and first time it was
<br>> successful and a nice plot was generated. But when I made a new session with<br>> exactly the same starting structure, when I ran the Volume optimization, it<br>> stopped with error in the first cycle (but if I only run SCF it has no
<br>> problem):<br>><br>><br>> start (Thu Nov 15 16:14:57 EST 2007) with lapw0 (40/20 to go)<br>><br>> cycle 1 (Thu Nov 15 16:14:57 EST 2007) (40/20 to go)<br>><br>> > lapw0 (16:14:57)
2.624u 0.060s 0:02.69 99.6% 0+0k 0+0io 0pf+0w<br>> > lapw1 (16:15:00) 0.004u 0.004s 0:00.01 0.0% 0+0k 0+0io 0pf+0w<br>><br>> > stop error<br>><br>><br>> Could you please tell me what's wrong with that? Thanks!
<br>><br>> I chose option 1) in Volume optimization, and chose structure change as:<br>><br>> -15<br>> -10<br>> -5<br>> 0<br>> 5<br>> 10<br>> 15<br>><br>><br>><br>><br>> --<br>
> Thanks and Best Wishes.<br>><br>> Sincerely yours,<br>> Bo Qiu<br>> <a href="http://web.ics.purdue.edu/~qiub/">http://web.ics.purdue.edu/~qiub/</a><br>><br><br>_______________________________________________
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</a><br></blockquote></div><br><br clear="all"><br>-- <br>Thanks and Best Wishes.<br><br>Sincerely yours,<br>Bo Qiu<br><a href="http://web.ics.purdue.edu/~qiub/">http://web.ics.purdue.edu/~qiub/</a>