[Wien] uplapw1.def failed

[Laurence Marks]

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
"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 <shamik15041981 at 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 errorSTOP  LAPW0
> ENDhup: 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) Killed6805.4u 1119.5s 47:18.62
> 279.1% 0+0k 3304+1071168io 13pf+0werror: 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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