Hi Try running min_lapw with the -noex switch min_lapw -sp -p -noex ... If this workaround works, the problem is likely in the charge extrapolation for spin-polarized cases.
Regards Enrico Yin Wanjian wrote: > Dear Wien2K users, > > I am running new wien version09.1 on a HP cluster machine with Linux > operating system, fortran compilerpgi5.1. > > I want to do structural relaxation with spin-polarization. > > The programalways stopafter thefirst ionicmotion and the lastfew lines > in *.dayfileare > > > lapw1 -c -up -p (11:17:55) starting parallel lapw1 atTueJuly7 > 11:17:55 CST 2009 > -> starting parallel LAPW1 jobs at Sat May 30 11:17:55 CST 2009 > running LAPW1 in parallel mode (using .machines) > 4 number_of_parallel_jobs > comp124(1) 0.000u 0.000s 0.01 0.00% 0+0k 0+0io 0pf+0w > comp4(1) 0.000u 0.000s 0.01 0.00% 0+0k 0+0io 0pf+0w > comp7(1) 0.000u 0.000s 0.01 0.00% 0+0k 0+0io 0pf+0w > comp5(1) 0.000u 0.000s 0.01 0.00% 0+0k 0+0io 0pf+0w > ** LAPW1 crashed! > 0.220u 0.340s 0:07.09 7.8% 0+0k 0+0io 20418pf+0w > error: command /people/software/WIEN2K_09/lapw1cpara -up -c > uplapw1.def failed > > > It is noticed that the updstart.error file is: > > 'DSTART' - can't open unit: 81 > 'DSTART' - filename: 120128.admin1.rspup > 'DSTART' - status: old form: formatted > > I can't find the file of 120128.admin1.rspup in my directory. What's > wrong? by the way, I can do the atomic > relaxation in non-spinpolarized case. > > I searched the old digest, maybe new versionof *clmaddsub* is needed. > But I think it may be updated > in new WIEN2K_09.1 version. If Iwas wrong, wherecould I get the new > version?Your help will be > much appreciated. > > Wanjian Yin > Ph. D Computational Physics > Department of Physics > Fudan University, Shanghai, China > > > > > > ------------------------------------------------------------------------ > Invite your mail contacts to join your friends list with Windows Live > Spaces. It's easy! Try it! > <http://spaces.live.com/spacesapi.aspx?wx_action=create&wx_url=/friends.aspx&mkt=en-us> -- Dr E B Lombardi Physics Department University of South Africa P.O. Box 392 UNISA 0003 Pretoria South Africa Tel: +27 (0)12 429 8654 / 8027 Fax: +27 (0)12 429 3643 E-mail: lombaeb at science.unisa.ac.za -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20090709/8793e183/attachment.htm>
