Dear Prof. Blaha, This is to report a small bug in Wien2k 12.1.
An error like the following might occur: xmgrace TiC.bands.agr Nonterminating string: TITLE "TiC atom 1 # k ene character syntax error: TITLE "TiC atom 1 # k ene character The xmlabel is set for the case shown in the code below. For other cases, xmlabel is uninitialized and garbage out is written in the agr file. SRC_spaghetti/spag.f -------------------- if(jatom.eq.0) goto 206 207 read(9,'(a80)',end=206) aline if(aline(2:5).eq.'JATO') then ... xmlabel1(:)=label1(:) !line 430 ... endif endif ... write(40,123) xmtitle, jatom_list(1), xmlabel1 #line 588 -------------------- Therefore, the following change is suggested in spag.f: xmlabel1 ='' !Add at line 406 char0=0.01d0 Best Regards, Gavin -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120912/89eee0fb/attachment.htm>