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<div class="moz-cite-prefix">Your LOWER and UPPER BOUND values are
the same and SOS values are 0. I have seen something similar
before.<br>
<br>
One user was able to solve the problem by using the latest Wien2k
version and not an old buggy version
[<a class="moz-txt-link-freetext" href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg09737.html">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg09737.html</a>].<br>
<br>
I think another user had to increase NUME in SRC_lapw1/param.inc
using siteconfig (siteconfig recommends that NUME =
sqrt(MEMORY/10)/10, so the computer should have enough random
access MEMORY to do so)
[<a class="moz-txt-link-freetext" href="http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg07933.html">http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg07933.html</a>].<br>
<br>
A -25% volume change seems quite large, so maybe that could also
cause the problem. I would suggest you first try and make sure
you can successfully calculate some smaller volume change like
-5%, before you continue towards such a large change in volume.<br>
<br>
On 4/15/2014 12:19 PM, Muhammad Sajjad wrote:<br>
</div>
<blockquote
cite="mid:CA+9d70WP0YpKJbQOKD-kte5cCEM1so8zxN7BmVyW0N38xi198w@mail.gmail.com"
type="cite">
<div dir="ltr">Dear Sir Gavin Abo
<div>Thank you for you kind response. I have checked these
links. What I understood is to increase Emax value. Any other
option please? The error file (uplapw2.error) has following
message</div>
<div>
<div>Error in LAPW2</div>
<div> 'FERMI' - EFERMI OUT OF ENERGY RANGE</div>
<div> 'FERMI' - STOP IN EFI</div>
<div> 'FERMI' - ENERGY OF LOWER BOUND :
0.94772 </div>
<div> 'FERMI' - NUMBER OF STATES AT THE LOWER BOUND :
68.88544 </div>
<div> 'FERMI' - ENERGY OF UPPER BOUND :
0.94772 </div>
<div> 'FERMI' - NUMBER OF STATES AT THE UPPER BOUND :
68.87432 </div>
<div> 'FERMI' - ADD 68.20313
</div>
<div> 'FERMI' - SOS
0.0000.0000.0000.0000.0000.0000.0000.0000.0000.000
</div>
<div> 'FERMI' - NOS
************************************************** </div>
</div>
<div><br>
</div>
<div>Kind Regards</div>
</div>
<div class="gmail_extra"><br>
<br>
<div class="gmail_quote">On Wed, Apr 16, 2014 at 1:21 AM, Gavin
Abo <span dir="ltr"><<a moz-do-not-send="true"
href="mailto:gsabo@crimson.ua.edu" target="_blank">gsabo@crimson.ua.edu</a>></span>
wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0
.8ex;border-left:1px #ccc solid;padding-left:1ex">There is
usually a more detailed message for 'FERMI - Error' in one
of the *lapw2.error files:<br>
<br>
<a moz-do-not-send="true"
href="http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg02361.html"
target="_blank">http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg02361.html</a><br>
<a moz-do-not-send="true"
href="http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg08805.html"
target="_blank">http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg08805.html</a><br>
<br>
You checked all error files in the case directory (cat
*.error), and they were empty?
<div>
<div class="h5"><br>
<br>
On 4/15/2014 9:38 AM, Muhammad Sajjad wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0
.8ex;border-left:1px #ccc solid;padding-left:1ex">
Dear Wien2k Users<br>
<br>
Can you please pull me out of this error? Many times
it is appearing while performing Optimization
calculations. The wien2k version is 12 and installed
on fedora 17 64 bit. Lattice constant I used is 4.397
and it is ternary alloy with 25 % doping of a TM. The
error message is<br>
<br>
ERROR status in optrnew438_vol_-25.0<br>
> stop error<br>
<br>
(standard_in) 1: syntax error<br>
(standard_in) 1: syntax error<br>
(standard_in) 1: syntax error<br>
(standard_in) 1: syntax error<br>
(standard_in) 1: syntax error<br>
(standard_in) 1: syntax error<br>
(standard_in) 1: syntax error<br>
(standard_in) 1: syntax error<br>
(standard_in) 1: syntax error<br>
FERMI - Error<br>
LAPW1 END<br>
LAPW1 END<br>
LAPW0 END<br>
in cycle 8 ETEST: .1255452000000000 CTEST:
.0760248<br>
MIXER END<br>
CORE END<br>
True Regards<br>
M. Sajjad<br>
</blockquote>
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