Hi Laurence Marks: I have to thank you again. Because with your suggestions, now the calculation is finished without problem. Best, Jinjun
wrote on 2011-09-06: > I meant do "cat $WIENROOT/VERSION" > On Tue, Sep 6, 2011 at 8:42 AM, Laurence Marks > <L-marks at northwestern.edu> wrote: > > Sorry, but my parameters will almost certainly not help you; as I > > said > > there have been so many improvements that the version you are using > > is > > almost certainly obsolete and probably has many bugs. > > Do "cat /opt/Virgin_10.1/VERSION". For the current version the > > output > > is something like > > WIEN2k_11.1 (Release 14/6/2011) > > I would guess that your version is 2004 vintage or older -- look in > > http://www.wien2k.at/reg_user/updates/ > > On Tue, Sep 6, 2011 at 8:23 AM, Jinjan Ren <ren at uni-muenster.de> > > wrote: > >> Dear Laurence Marks: > >> ? ? ? Thank you very much for your suggestion. Yes I have already > >> transfered > >> ? ? ? your email to him. So what RMT, RKMAX and evergy parameter > >> have you > >> ? ? ? set? can you send me your structure file and input file? ?If > >> possible I > >> ? ? ? want to try the calculation with your parameter. > >> Best, > >> Jinjun Ren > >> ?wrote on 2011-09-06: > >>> 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 > >>> _______________________________________________ > >>> Wien mailing list > >>> Wien at zeus.theochem.tuwien.ac.at > >>> 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 > > -- > > 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 > -- > 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