Hi Gavin, I couldn't reproduce the error you have. Is this the issue with your grace? Also I don't see any change with this part of generating the agr file when version 12.1 is compared with version 11.1.
Cheers, Jianxin From: Gavin Abo <gsabo at crimson.ua.edu<mailto:gs...@crimson.ua.edu>> Reply-To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at<mailto:wien at zeus.theochem.tuwien.ac.at>> List-Post: wien@zeus.theochem.tuwien.ac.at Date: Wed, 12 Sep 2012 13:32:51 -0600 To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at<mailto:wien at zeus.theochem.tuwien.ac.at>> Subject: [Wien] Small agr bug in spag.f 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 _______________________________________________ Wien mailing list Wien at zeus.theochem.tuwien.ac.at<mailto:Wien at zeus.theochem.tuwien.ac.at> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120913/99dac257/attachment.htm>
