Dr. Chakrabarti,
Looking at your "LCrT_GGA_opt_CrAFM_vol____1.00.struct" in a text
editor, I see you have a P lattice:
P LATTICE,NONEQUIV.ATOMS: 56
Which if the P lattice structure is not reduced by sgroup, it is
probably computational demanding.
In your email below, I see:
lapw1 -up -c (02:23:17) Killed
In the post at [1], you should see I encountered as similar error before:
nlvdw (17:47:33) Killed
As you should see at [2], it turned out it my case that when I checked
my /var/log that my calculation was killed by my operating system as my
computer hardware did not have enough memory to perform that calculation.
So in addition to what Prof. Marks previously stated, that could be
another possible cause of your error.
[1]
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg19701.html
[2]
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg19703.html
Kind Regards,
Gavin
On 10/14/2021 1:14 AM, Laurence Marks wrote:
You have asked enough questions on this list, so you should know:
a) Nobody can do more than make a wild guess without specific
information from the error & output files.
b) Ignoring the symmetry of Imma that Wien2k finds, and using instead
P1 can be expected to lead to problems.
c) Bad models lead to failure.
--
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu <http://www.numis.northwestern.edu>
"Research is to see what everybody else has seen, and to think what
nobody else has thought" Albert Szent-Györgyi
On Wed, Oct 13, 2021, 11:11 PM shamik chakrabarti
<shamik15041...@gmail.com> wrote:
Dear Wien2k users,
I have started to run volume optimization
(a:b:c-constant) of a spinel compound (structure attached).
However, at the second cycle an error appeared as below;
*ERROR status in LCrT_GGA_opt_CrAFM_vol____1.00
> stop error
STOP LAPW0 END
hup: Command not found*
as can be seen from STDOUT
dayfile is showing the error as,
*cycle 2 (Thu Oct 14 02:21:55 IST 2021) (998/998 to go)*
*
> lapw0 (02:21:56) 185.3u 0.7s 1:21.24 229.1% 0+0k
3888+212272io 11pf+0w
> lapw1 -up -c (02:23:17) Killed
6805.4u 1119.5s 47:18.62 279.1% 0+0k 3304+1071168io 13pf+0w
error: command /usr/local/Wien2k/lapw1c uplapw1.def failed
*
*> stop error--*
*
*
Thanks in advance.
with regards,
*
*
*
*
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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