--------------------------- Mensagem Original ---------------------------- Assunto: manda isso para os caras do wien De: "Tiago Mumbach" <tiagomumbach at gmail.com> Data: Sex, Outubro 14, 2011 10:31 am Para: vandao at urisan.tche.br --------------------------------------------------------------------------
Problem with SuperCell Hello, I am using Wien2k to try calculate a super cell of 16 atoms. But I have some problems, no error is shown, but the calculation does not run. see bellow! > lapw2 -c -up (09:04:25) > lapw1 -c -dn (09:02:48) 94.3u 2.8s 1:37.26 99.9% 0+0k 0+168632io 0pf+0w > lapw1 -c -up (09:01:11) 94.1u 2.6s 1:36.80 99.9% 0+0k 0+170968io 0pf+0w > lapw0 (09:00:30) 39.4u 0.8s 0:40.28 100.0% 0+0k 0+36712io 0pf+0w cycle 1 (Thu Oct 13 09:00:30 BRT 2011) (40/99 to go) start (Thu Oct 13 09:00:30 BRT 2011) with lapw0 (40/99 to go) using WIEN2k_10.1 (Release 7/6/2010) in /WIENROOT on Fisica-Host-Wien2K with PID 9421 Calculating fecocluster in /home/vandao/WIEN2k/vandao/fecocluster The calculation is stopped at this stage. what can be happening? some dependency? my structure? or something else? sorry for my english! regards Antonio Vanderlei! -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20111014/f2cf7d33/attachment.htm>
