<div dir="ltr">Dear Pro. P. Bala<div>Thank you so much for your suggestions. I have finished the calculations without any error.</div><div><br></div><div>Kind Regards</div><div>M. Sajjad</div></div><div class="gmail_extra">
<br><br><div class="gmail_quote">On Wed, Apr 16, 2014 at 2:50 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">
Looks ok.<br>
<br>
Last suggestion: change in case.in2(c) TETRA 0.000 to TEMP 0.004<br>
<br>
(Most likely, you can change this back after a couple of iterations).<div class=""><br>
<br>
On 04/16/2014 08:46 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="">
Dear Sir P. Bala<br>
Thank you for your suggestion. I am attaching here the case.scf1 (up &<br>
down) files as I dont have much idea what to do. I have used Emax = 4.5<br>
and what maximum limit I can use for Emax? Other parameters I have used<br>
are RMT*Kmax = 8, Gmax. = 16 & 18, K-points = 300.<br>
Kind Regards<br>
M. Sajjad<br>
<br>
<br>
On Wed, Apr 16, 2014 at 2:19 PM, Peter Blaha<br></div><div class="">
<<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien.ac.at</a> <mailto:<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.<u></u>tuwien.ac.at</a>>> wrote:<br>
<br>
Check the eigenvalues in case.scf1 if they are meaningful (enough<br>
states for the number of electrons). You may compare them to a<br>
successful calculation for another volume. Maybe you need to<br>
increase EMAX (case.in1), or simply your starting density for a<br>
large volume change is so bad that you cannot run with this density.<br>
Try x dstart and then rerun the job.<br>
<br>
<br>
On 04/16/2014 08:07 AM, Muhammad Sajjad wrote:<br>
<br>
Thank you Sir Gavin Abo. Actually, I am using this version for<br>
long time<br>
and working quite well. I dont think so that this version is<br>
creating<br>
problem as it is performing right calculations for other alloys<br>
(even<br>
from -30 to 15 % vol.change) as well as for the same alloy from<br>
-20 to<br>
20 % volume change. As Prof. P. Bala has suggested earlier to<br>
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>
<mailto:<a href="mailto:gsabo@crimson.ua.edu" target="_blank">gsabo@crimson.ua.edu</a>><br></div><div class="">
<mailto:<a href="mailto:gsabo@crimson.ua.edu" target="_blank">gsabo@crimson.ua.edu</a> <mailto:<a href="mailto:gsabo@crimson.ua.edu" target="_blank">gsabo@crimson.ua.edu</a>>><u></u>> wrote:<br>
<br>
Your LOWER and UPPER BOUND values are the same and SOS<br>
values are<br>
0. I have seen something similar before.<br>
<br>
One user was able to solve the problem by using the latest<br>
Wien2k<br>
version and not an old buggy version<br>
<br></div>
[<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><div class="">
<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<br>
SRC_lapw1/param.inc<br>
using siteconfig (siteconfig recommends that NUME =<br>
sqrt(MEMORY/10)/10, so the computer should have enough<br>
random access<br>
MEMORY to do so)<br>
<br></div>
[<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><div><div class="h5">
<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<br>
also<br>
cause the problem. I would suggest you first try and make<br>
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>
<br>
Dear Sir Gavin Abo<br>
Thank you for you kind response. I have checked these<br>
links. What<br>
I understood is to increase Emax value. Any other<br>
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 :<br>
68.88544<br>
'FERMI' - ENERGY OF UPPER BOUND : 0.94772<br>
'FERMI' - NUMBER OF STATES AT THE UPPER BOUND :<br>
68.87432<br>
'FERMI' - ADD 68.20313<br>
'FERMI' - SOS<br></div></div>
0.0000.0000.0000.0000.0000.__<u></u>0000.0000.0000.0000.000<br>
'FERMI' - NOS<br>
******************************<u></u>__********************<div class=""><br>
<br>
Kind Regards<br>
<br>
<br>
On Wed, Apr 16, 2014 at 1:21 AM, Gavin Abo<br>
<<a href="mailto:gsabo@crimson.ua.edu" target="_blank">gsabo@crimson.ua.edu</a> <mailto:<a href="mailto:gsabo@crimson.ua.edu" target="_blank">gsabo@crimson.ua.edu</a>><br></div>
<mailto:<a href="mailto:gsabo@crimson.ua.edu" target="_blank">gsabo@crimson.ua.edu</a><div class=""><br>
<mailto:<a href="mailto:gsabo@crimson.ua.edu" target="_blank">gsabo@crimson.ua.edu</a>>><u></u>> wrote:<br>
<br>
There is usually a more detailed message for 'FERMI<br>
- Error'<br>
in one of the *lapw2.error files:<br>
<br></div>
<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/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><div>
<div class="h5"><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<br>
times it is<br>
appearing while performing Optimization<br>
calculations. The<br>
wien2k version is 12 and installed on fedora 17<br>
64 bit.<br>
Lattice constant I used is 4.397 and it is<br>
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:<br>
.0760248<br>
MIXER END<br>
CORE END<br>
True Regards<br>
M. Sajjad<br>
<br>
<br>
<br></div></div>
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------------------------------<u></u>__----------------------------<u></u>--__--------------<div class=""><br>
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Phone: +43-1-58801-165300 FAX: +43-1-58801-165982<br>
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</div></blockquote><div class="HOEnZb"><div class="h5">
<br>
-- <br>
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P.Blaha<br>
------------------------------<u></u>------------------------------<u></u>--------------<br>
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