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 -------------- next part -------------- A non-text attachment was scrubbed... Name: Check Type: application/octet-stream Size: 117 bytes Desc: not available URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110906/239612ae/attachment.dll>