Thanks a lot for your advice. Actually I used exactly the same structure file and exactly the same input for the runs as used in the other system which worked. I also tried the new version of Wien2K which did not work either. However, I will try the new version again. Thanks again.
ZM On Fri, 11 Sep 2009 07:38:21 -0500 Laurence Marks <L-marks at northwestern.edu> wrote > I think you will get more assistance if you update your version, quite > possibly the problem will go away. Beyond that check that you don't > have a format error in some of your input files. > > On Wed, Sep 9, 2009 at 1:28 AM, sun <z.m.sun at aist.go.jp> wrote: > > Dear Wien2K users: > > > > I have a problem here with the Wien2K_08 and I hope to get some help > > here. > > > > I used Wien2K for some calculation with no problems for some 2 years. > > Recently I have bought a new work station and installed Wien2k there. > > The installation has finished with no error and I can run the program. > > But every time the program stopped with the following error messages > > shown in the dayfile: > > > >> ? stop error > > > > error: command ? /Wien2K09/lapw1 lapw1.def ? failed > >> ? lapw1 ? ? ? (12:00:46) 0.254u 0.011s 0:00.37 70.2% ?0+0k 4216+672io > >> 20pf+0w > >> ? lapw0 ? ? ? (12:00:42) 3.022u 0.026s 0:03.12 97.4% ?0+0k 3072+1096io > >> 16pf+0w > > > > ? ?cycle 1 ? ? (Wed Sep ?9 12:00:42 JST 2009) ?(40/99 to go) > > > > ? ?start ? ? ? (Wed Sep ?9 12:00:42 JST 2009) with lapw0 (40/99 to go) > > > > on localhost.localdomain with PID 17348 > > Calculating u1relax in /root/WIEN2k/u1relax > > > > > > > > or in the STDOUT file as: > > > > ?LAPW0 END > > forrtl: severe (71): integer divide by zero > > Image ? ? ? ? ? ? ?PC ? ? ? ? ? ? ? ?Routine ? ? ? ? ? ?Line ? ? ? ?Source > > lapw1 ? ? ? ? ? ? ?00000000004DEA82 ?Unknown ? ? ? ? ? ? ? Unknown ?Unknown > > lapw1 ? ? ? ? ? ? ?00000000004DEC80 ?Unknown ? ? ? ? ? ? ? Unknown ?Unknown > > lapw1 ? ? ? ? ? ? ?00000000004D6468 ?Unknown ? ? ? ? ? ? ? Unknown ?Unknown > > lapw1 ? ? ? ? ? ? ?0000000000425438 ?hamilt_ ? ? ? ? ? ? ? ? ? 375 > > ?hamilt_tmp_.F > > lapw1 ? ? ? ? ? ? ?00000000004132C4 ?calkpt_ ? ? ? ? ? ? ? ? ? 156 > > ?calkpt_tmp_.F > > lapw1 ? ? ? ? ? ? ?0000000000441B43 ?MAIN__ ? ? ? ? ? ? ? ? ? ? 60 > > ?lapw1_tmp_.F > > lapw1 ? ? ? ? ? ? ?0000000000409FA2 ?Unknown ? ? ? ? ? ? ? Unknown ?Unknown > > libc.so.6 ? ? ? ? ?000000362111C40B ?Unknown ? ? ? ? ? ? ? Unknown ?Unknown > > lapw1 ? ? ? ? ? ? ?0000000000409EEA ?Unknown ? ? ? ? ? ? ? Unknown ?Unknown > > > >> ? stop error > > > > > > I suspected some mistakes in the installations, but so for I have > > installed Wien2K exactly as I did in the other machine, for over 10 > > times, but every time it ended up with the forementioned problem. > > > > I also tried the example calculation of TiC as provided in the manual, > > but the problem was the same. > > > > Sincerely I hope to hear some advice to help me out of this. > > > > Best regards. > > > > ZhengMing Sun > > @AIST, JAPAN > > > > > > > > _______________________________________________ > > 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 > Chair, Commission on Electron Crystallography of IUCR > www.numis.northwestern.edu/ > Electron crystallography is the branch of science that uses electron > scattering and imaging to study the structure of matter. > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
