<div>Dear Wien2k users and developlers,</div>
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<div>I just got a wield problem with Volume optimizing a rocksalt like structure with PbTe, I followed the example in the userguide, and first time it was successful and a nice plot was generated. But when I made a new session with exactly the same starting structure, when I ran the Volume optimization, it stopped with error in the first cycle (but if I only run SCF it has no problem):
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<div> </div><pre> start (Thu Nov 15 16:14:57 EST 2007) with lapw0 (40/20 to go)
cycle 1 (Thu Nov 15 16:14:57 EST 2007) (40/20 to go)
> lapw0 (16:14:57) 2.624u 0.060s 0:02.69 99.6% 0+0k 0+0io 0pf+0w
> lapw1 (16:15:00) 0.004u 0.004s 0:00.01 0.0% 0+0k 0+0io 0pf+0w
> stop error
</pre>
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<div>Could you please tell me what's wrong with that? Thanks!</div>
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<div>I chose option 1) in Volume optimization, and chose structure change as:</div>
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<div>-15<br>-10<br>-5<br>0<br>5<br>10<br>15</div>
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<div><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> </div>