<html><body><div style="color:#000; background-color:#fff; font-family:times new roman, new york, times, serif;font-size:12pt"><div>Dear wien2k users,</div><div><br></div><div>Thanks Sir stefaan for your guidance.<br></div><div><br></div><div>i calculated oxide material surface calculation with 50 atoms in unit
cell. Now i want to calculate it with LDA+U and this requires two files
case.indmc, case.inorb., i changed my case.inorb and case.indmc file according to my need. but when i started scf cycle program stops and it gives this message</div><pre><span style="color: rgb(96, 191, 0);">LAPW0 END
> stop error</span><br style="color: rgb(96, 191, 0);"><br>and when i checked the dayfile, it shows this message<br><br><span style="color: rgb(96, 191, 0);">start (Sun Nov 14 05:09:04 KST 2010) with lapw0 (200/99 to go)
cycle 1 (Sun Nov 14 05:09:04 KST 2010) (200/99 to go)
> lapw0 -p (05:09:04) starting parallel lapw0 at Sun Nov 14 05:09:04 KST 2010
-------- .machine0 : processors
running lapw0 in single mode
331.288u 3.272s 5:34.95 99.8% 0+0k 0+194632io 0pf+0w
> orb -up -p (05:14:39) 0.012u 0.004s 0:00.01 100.0% 0+0k 0+32io 0pf+0w
> stop error</span><br><br>also when i checked error files, in <a href="http://210.125.127.44:7890/util/edit.pl?SID=450467&file=/data2/hashumi/WIEN2k/surface/uporb.error">uporb.error</a> file, it shows this message<br><br><span style="color: rgb(0, 191, 96);">Error in Vorb.<br><br><span style="color: rgb(0, 0, 0);">i cannot understand what is this error and how can i solve this.<br><br>Please guide me, i will be very thankful to you.<br><br><br><br>Best Regards<br>Arqum Hashmi<br></span><br></span></pre></div></body></html>