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Hi<br>
Try running min_lapw with the -noex switch min_lapw -sp -p -noex ...<br>
<br>
If this workaround works, the problem is likely in the charge
extrapolation for spin-polarized cases.<br>
<br>
Regards<br>
Enrico<br>
<br>
<br>
Yin Wanjian wrote:
<blockquote cite="mid:BAY140-W10429CB193BFEE5CD7E5B8C5260@phx.gbl"
type="cite">
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</style>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
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<br>
<pre class="moz-signature" cols="72">--
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: <a class="moz-txt-link-abbreviated" href="mailto:lombaeb@science.unisa.ac.za">lombaeb@science.unisa.ac.za</a></pre>
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