Aha! The version you are using probably has many bugs in it. I suspect that you may even be using "BROYDEN" mixing which is very obsolete.
Wien2k is not expensive -- ask your advisor to provide you with the funding to download a current version. I ran your case briefly, using -8 in lstart (to avoid the Al core states leaking out) and I have no problems. On Tue, Sep 6, 2011 at 7:14 AM, Jinjan Ren <ren at uni-muenster.de> wrote: > Dear Laurence Marks: > ? ? ? ? ? ?Thanks for your suggestions. ?My version of wien2k is the eldest > ? ? ? ? ? ?one. I have started again after changing the RKMAX. But I have not > ? ? ? ? ? ?changed RMT. > Best, > Jinjun Ren > > > ?wrote on 2011-09-06: >> 1. What version of Wien2k are you using? TEMPS has been in for many >> years, and if you are using a very old version nobody can help you. >> 2. Did you start again after changing the RKMAX and RMT, i.e. >> init_lapw or the same via the web? >> 3. Put the attached file in $HOME/bin, do "chmod a+x $HOME/bin/Check" >> then run from a terminal "Check" and post the output. > >> On Tue, Sep 6, 2011 at 3:58 AM, Jinjan Ren <ren at uni-muenster.de> >> wrote: >> > Dear Laurence Marks: >> > ? ? ? ? ? ? ? ?Thanks for your suggestions. I have set the RKMAX to >> > 5.5 and >> > ? ? ? ? ? ? ? ?used TEMP instead of TETRA (no TEMPS in our wien2k). >> > But it >> > ? ? ? ? ? ? ? ?still stop due to error: >> > The error information is: > > >> -- >> Laurence Marks >> Department of Materials Science and Engineering >> MSE Rm 2036 Cook Hall >> 2220 N Campus Drive >> Northwestern University >> Evanston, IL 60208, USA >> Tel: (847) 491-3996 Fax: (847) 491-7820 >> email: L-marks at northwestern dot edu >> Web: www.numis.northwestern.edu >> Research is to see what everybody else has seen, and to think what >> nobody else has thought >> Albert Szent-Gyorgi > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > -- Laurence Marks Department of Materials Science and Engineering MSE Rm 2036 Cook Hall 2220 N Campus Drive Northwestern University Evanston, IL 60208, USA Tel: (847) 491-3996 Fax: (847) 491-7820 email: L-marks at northwestern dot edu Web: www.numis.northwestern.edu Research is to see what everybody else has seen, and to think what nobody else has thought Albert Szent-Gyorgi