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
