[Wien] plz help required
arqumhashmi at yahoo.com
Thu Mar 22 13:44:34 CET 2012
Dear wien2k users,
Thanks Sir stefaan for your guidance.
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
LAPW0 END > stop error
and when i checked the dayfile, it shows this message
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
also when i checked error files, in uporb.error file, it shows this message
Error in Vorb.
i cannot understand what is this error and how can i solve this.
Please guide me, i will be very thankful to you.
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