You must learn to supply sufficient information, such that we can help.
The compound "425319" does not tell us anything. I expect that even your struct file is wrong and does not represent the structure you want to describe. But without details nobody can help. PS: If you are "lucky", only case.inst file is wrong because you have changed the struct file after a first trial-initialization. In this case, remove 425319.inst Am 27.06.2014 22:37, schrieb sikandar azam:
Dear All and especially Sir Peter Blaha I am facing this problem 0.160u 0.004s 0:06.08 2.6% 0+0k 0+1872io 0pf+0w ERROR !!! nstop,iter,tets,test 362 1 9.999999974752427E-007 nstop,iter,tets,test 362 1 9.999999974752427E-007 You have to change your atomic configuration in 425319.inst Please help me, how to solve this problem. with regards sikander _______________________________________________ Wien mailing list [email protected] http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/[email protected]/index.html
-- ----------------------------------------- Peter Blaha Inst. Materials Chemistry, TU Vienna Getreidemarkt 9, A-1060 Vienna, Austria Tel: +43-1-5880115671 Fax: +43-1-5880115698 email: [email protected] ----------------------------------------- _______________________________________________ Wien mailing list [email protected] http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/[email protected]/index.html
