The issue is not with grace. The problem only happens in a certain case. To reproduce, try the following.
1. In w2web, converge the scf cycle for the TiC example - Create TiC.struct with StructGen using the lattice and atomic position parameters in the UG - Click through the "initialize calc." steps using default values, except use no spin-polarization and 1000 k-points - Run the scf cycle with charge convergence of 0.0001 2. After it converges in the 12 cycle, click Bandstructure under Tasks - Click create TiC.klist_band with fcc - Click x lapw1 -band - Click edit TiC.insp, copy/paste the fermi value on the screen into the file and change jatom value to 1 (there is no error if jatom is 0) - Click x spaghetti - In a terminal, run: xmgrace TiC.bands.agr - At least on my system, the error appears in the terminal because spag.f wrote ^@ characters in the agr file (without the fix) since xmlabel(:) is undefined. Note: Make sure that you don't do "x lapw2 -band -qtl" for a band character plot, you will not get an error because xmlabel1(:)=label1(:) is reached inside of the if statement. On 9/13/2012 11:37 AM, Zhu, Jianxin wrote: > 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:gsabo at 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>> > 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 > <http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien> > > > > _______________________________________________ > Wien mailing list > 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/ee29241d/attachment.htm>