[Wien] uplapw1.def failed

[Gavin Abo]

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 
> <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 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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