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Dear Wien2K users,<BR> <BR>
I am running new wien version 09.1 on a HP cluster machine with Linux operating system, fortran compiler pgi5.1.<BR> <BR> I want to do structural relaxation with spin-polarization. <BR>
<BR>
The program always stop after the first ionic motion and the last few lines in *.dayfile are<BR>
<BR>
> lapw1 -c -up -p (11:17:55) starting parallel lapw1 at Tue July 7 11:17:55 CST 2009<BR>-> starting parallel LAPW1 jobs at Sat May 30 11:17:55 CST 2009<BR>running LAPW1 in parallel mode (using .machines)<BR>4 number_of_parallel_jobs<BR> comp124(1) 0.000u 0.000s 0.01 0.00% 0+0k 0+0io 0pf+0w<BR> comp4(1) 0.000u 0.000s 0.01 0.00% 0+0k 0+0io 0pf+0w<BR> comp7(1) 0.000u 0.000s 0.01 0.00% 0+0k 0+0io 0pf+0w<BR> comp5(1) 0.000u 0.000s 0.01 0.00% 0+0k 0+0io 0pf+0w<BR>** LAPW1 crashed!<BR>0.220u 0.340s 0:07.09 7.8% 0+0k 0+0io 20418pf+0w<BR>error: command /people/software/WIEN2K_09/lapw1cpara -up -c uplapw1.def failed<BR>
<BR>
<BR>
It is noticed that the updstart.error file is:<BR>
<BR>
'DSTART' - can't open unit: 81<BR> 'DSTART' - filename: 120128.admin1.rspup<BR> 'DSTART' - status: old form: formatted<BR><BR>I can't find the file of 120128.admin1.rspup in my directory. What's wrong? by the way, I can do the atomic <BR>
relaxation in non-spinpolarized case.<BR>
<BR>
I searched the old digest, maybe new version of <FONT color=#ff0000><STRONG>clmaddsub</STRONG></FONT><FONT color=#444444> is needed. But I think it may be updated </FONT><BR>
<FONT color=#444444>in new WIEN2K_09.1 version. If I was wrong, where could I get the new version? Your help will be</FONT><BR>
<FONT color=#444444>much appreciated. <BR><BR></FONT>
Wanjian Yin<BR>
Ph. D Computational Physics<BR>
Department of Physics<BR>
Fudan University, Shanghai, China <BR> <BR> <BR><BR><BR><br /><hr />Invite your mail contacts to join your friends list with Windows Live Spaces. It's easy! <a href='http://spaces.live.com/spacesapi.aspx?wx_action=create&wx_url=/friends.aspx&mkt=en-us' target='_new'>Try it!</a></body>
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