<div dir="ltr">Dear Sir P. Bala<div style>Thank you for your suggestion. I am attaching here the case.scf1 (up & down) files as I dont have much idea what to do. I have used Emax = 4.5 and what maximum limit I can use for Emax? Other parameters I have used are RMT*Kmax = 8, Gmax. = 16 & 18, K-points = 300.</div>
<div style>Kind Regards</div><div style>M. Sajjad </div></div><div class="gmail_extra"><br><br><div class="gmail_quote">On Wed, Apr 16, 2014 at 2:19 PM, Peter Blaha <span dir="ltr"><<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien.ac.at</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Check the eigenvalues in case.scf1 if they are meaningful (enough states for the number of electrons). You may compare them to a successful calculation for another volume. Maybe you need to increase EMAX (case.in1), or simply your starting density for a large volume change is so bad that you cannot run with this density.<br>
Try x dstart and then rerun the job.<div class=""><br>
<br>
On 04/16/2014 08:07 AM, Muhammad Sajjad wrote:<br>
</div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div class="">
Thank you Sir Gavin Abo. Actually, I am using this version for long time<br>
and working quite well. I dont think so that this version is creating<br>
problem as it is performing right calculations for other alloys (even<br>
from -30 to 15 % vol.change) as well as for the same alloy from -20 to<br>
20 % volume change. As Prof. P. Bala has suggested earlier to change k<br>
mesh and Emax. I have done these two jobs but the problem persists.<br>
<br>
<br>
On Wed, Apr 16, 2014 at 4:13 AM, Gavin Abo <<a href="mailto:gsabo@crimson.ua.edu" target="_blank">gsabo@crimson.ua.edu</a><br></div><div><div class="h5">
<mailto:<a href="mailto:gsabo@crimson.ua.edu" target="_blank">gsabo@crimson.ua.edu</a>>> wrote:<br>
<br>
Your LOWER and UPPER BOUND values are the same and SOS values are<br>
0. I have seen something similar before.<br>
<br>
One user was able to solve the problem by using the latest Wien2k<br>
version and not an old buggy version<br>
[<a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg09737.html" target="_blank">http://www.mail-archive.com/<u></u>wien@zeus.theochem.tuwien.ac.<u></u>at/msg09737.html</a>].<br>
<br>
I think another user had to increase NUME in SRC_lapw1/param.inc<br>
using siteconfig (siteconfig recommends that NUME =<br>
sqrt(MEMORY/10)/10, so the computer should have enough random access<br>
MEMORY to do so)<br>
[<a href="http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg07933.html" target="_blank">http://www.mail-archive.com/<u></u>wien%40zeus.theochem.tuwien.<u></u>ac.at/msg07933.html</a>].<br>
<br>
A -25% volume change seems quite large, so maybe that could also<br>
cause the problem. I would suggest you first try and make sure you<br>
can successfully calculate some smaller volume change like -5%,<br>
before you continue towards such a large change in volume.<br>
<br>
<br>
On 4/15/2014 12:19 PM, Muhammad Sajjad wrote:<br>
</div></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div><div class="h5">
Dear Sir Gavin Abo<br>
Thank you for you kind response. I have checked these links. What<br>
I understood is to increase Emax value. Any other option please?<br>
The error file (uplapw2.error) has following message<br>
Error in LAPW2<br>
'FERMI' - EFERMI OUT OF ENERGY RANGE<br>
'FERMI' - STOP IN EFI<br>
'FERMI' - ENERGY OF LOWER BOUND : 0.94772<br>
'FERMI' - NUMBER OF STATES AT THE LOWER BOUND : 68.88544<br>
'FERMI' - ENERGY OF UPPER BOUND : 0.94772<br>
'FERMI' - NUMBER OF STATES AT THE UPPER BOUND : 68.87432<br>
'FERMI' - ADD 68.20313<br>
'FERMI' - SOS 0.0000.0000.0000.0000.0000.<u></u>0000.0000.0000.0000.000<br>
'FERMI' - NOS ******************************<u></u>********************<br>
<br>
Kind Regards<br>
<br>
<br>
On Wed, Apr 16, 2014 at 1:21 AM, Gavin Abo <<a href="mailto:gsabo@crimson.ua.edu" target="_blank">gsabo@crimson.ua.edu</a><br></div></div><div><div class="h5">
<mailto:<a href="mailto:gsabo@crimson.ua.edu" target="_blank">gsabo@crimson.ua.edu</a>>> wrote:<br>
<br>
There is usually a more detailed message for 'FERMI - Error'<br>
in one of the *lapw2.error files:<br>
<br>
<a href="http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg02361.html" target="_blank">http://www.mail-archive.com/<u></u>wien%40zeus.theochem.tuwien.<u></u>ac.at/msg02361.html</a><br>
<a href="http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg08805.html" target="_blank">http://www.mail-archive.com/<u></u>wien%40zeus.theochem.tuwien.<u></u>ac.at/msg08805.html</a><br>
<br>
You checked all error files in the case directory (cat<br>
*.error), and they were empty?<br>
<br>
<br>
On 4/15/2014 9:38 AM, Muhammad Sajjad wrote:<br>
<br>
Dear Wien2k Users<br>
<br>
Can you please pull me out of this error? Many times it is<br>
appearing while performing Optimization calculations. The<br>
wien2k version is 12 and installed on fedora 17 64 bit.<br>
Lattice constant I used is 4.397 and it is ternary alloy<br>
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>
<br>
</div></div></blockquote>
<br>
<br>
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<br>
-- <br>
<br>
P.Blaha<br>
------------------------------<u></u>------------------------------<u></u>--------------<br>
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982<br>
Email: <a href="mailto:blaha@theochem.tuwien.ac.at" target="_blank">blaha@theochem.tuwien.ac.at</a> WWW: <a href="http://info.tuwien.ac.at/theochem/" target="_blank">http://info.tuwien.ac.at/<u></u>theochem/</a><br>
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