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.
Try x dstart and then rerun the job.
On 04/16/2014 08:07 AM, Muhammad Sajjad wrote:
Thank you Sir Gavin Abo. Actually, I am using this version for long time
and working quite well. I dont think so that this version is creating
problem as it is performing right calculations for other alloys (even
from -30 to 15 % vol.change) as well as for the same alloy from -20 to
20 % volume change. As Prof. P. Bala has suggested earlier to change k
mesh and Emax. I have done these two jobs but the problem persists.
On Wed, Apr 16, 2014 at 4:13 AM, Gavin Abo <gs...@crimson.ua.edu
<mailto:gs...@crimson.ua.edu>> wrote:
Your LOWER and UPPER BOUND values are the same and SOS values are
0. I have seen something similar before.
One user was able to solve the problem by using the latest Wien2k
version and not an old buggy version
[http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg09737.html].
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)
[http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg07933.html].
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.
On 4/15/2014 12:19 PM, Muhammad Sajjad wrote:
Dear Sir Gavin Abo
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
Error in LAPW2
'FERMI' - EFERMI OUT OF ENERGY RANGE
'FERMI' - STOP IN EFI
'FERMI' - ENERGY OF LOWER BOUND : 0.94772
'FERMI' - NUMBER OF STATES AT THE LOWER BOUND : 68.88544
'FERMI' - ENERGY OF UPPER BOUND : 0.94772
'FERMI' - NUMBER OF STATES AT THE UPPER BOUND : 68.87432
'FERMI' - ADD 68.20313
'FERMI' - SOS 0.0000.0000.0000.0000.0000.0000.0000.0000.0000.000
'FERMI' - NOS **************************************************
Kind Regards
On Wed, Apr 16, 2014 at 1:21 AM, Gavin Abo <gs...@crimson.ua.edu
<mailto:gs...@crimson.ua.edu>> wrote:
There is usually a more detailed message for 'FERMI - Error'
in one of the *lapw2.error files:
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg02361.html
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg08805.html
You checked all error files in the case directory (cat
*.error), and they were empty?
On 4/15/2014 9:38 AM, Muhammad Sajjad wrote:
Dear Wien2k Users
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
ERROR status in optrnew438_vol_-25.0
> stop error
(standard_in) 1: syntax error
(standard_in) 1: syntax error
(standard_in) 1: syntax error
(standard_in) 1: syntax error
(standard_in) 1: syntax error
(standard_in) 1: syntax error
(standard_in) 1: syntax error
(standard_in) 1: syntax error
(standard_in) 1: syntax error
FERMI - Error
LAPW1 END
LAPW1 END
LAPW0 END
in cycle 8 ETEST: .1255452000000000 CTEST: .0760248
MIXER END
CORE END
True Regards
M. Sajjad
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--
P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.at WWW:
http://info.tuwien.ac.at/theochem/
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