<pre>Dear Wien2k users and developlers,<br><br>I'm using Wien2k_07 and I was trying to run the scf calculations with SO correction on PbTe which belongs to 225 space group, <br>I set the RMt*kmax to be 10.0, 4000 k point shifted mesh. When I specify the two inputs for SO, I didn't change anything.<br>
And as shown below, at the very beginning the scf failed at lapwso. Could you please help me with this? Thanks a lot!<br>By the way, I'm using w2web. Thanks again!<br><br><br>Calculating wang in /autohome/u110/cara/wang<br>
on <a href="http://radon.rcac.purdue.edu">radon.rcac.purdue.edu</a> with PID 27801<br><br> start (Thu Feb 21 20:31:06 EST 2008) with lapw0 (40/20 to go)<br><br> cycle 1 (Thu Feb 21 20:31:06 EST 2008) (40/20 to go)<br>
<br>> lapw0 (20:31:06) 2.644u 0.072s 0:02.86 94.7% 0+0k 0+0io 12pf+0w<br>> lapw1 (20:31:09) 42.910u 2.864s 0:46.34 98.7% 0+0k 0+0io 32pf+0w<br>> lapwso (20:31:56) 0.012u 0.004s 0:00.12 8.3% 0+0k 0+0io 7pf+0w<br>
error: command /autohome/u110/cara/wien2k/lapwso lapwso.def failed<br><br>> stop error<br><br><br>Best,<br>Cara
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