Dear Wien2K users, I am running new wien version 09.1 on a HP cluster machine with Linux operating system, fortran compiler pgi5.1. I want to do structural relaxation with spin-polarization.
The program always stop after the first ionic motion and the last few lines in *.dayfile are > lapw1 -c -up -p (11:17:55) starting parallel lapw1 at Tue July 7 > 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 version of clmaddsub is needed. But I think it may be updated in new WIEN2K_09.1 version. If I was wrong, where could 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! http://spaces.live.com/spacesapi.aspx?wx_action=create&wx_url=/friends.aspx&mkt=en-us -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20090709/4c389b6e/attachment.htm>