[Wien] Error in optimization

[Gavin Abo]

It failed during the nn step from the error message.  Although, there is 
not enough information for specifically determining how to resolve it.

You would need to check for example the data in case.outputnn and 
analyze it for what went wrong.

In general, one potential cause of the error could be overlapping RMT 
spheres.  If the structure change of -10 is too much, one solution might 
be to use a smaller structure change than that.

Another possibility is that if you had used for example a setrmt_lapw 
reduction value of 0 %, then you could follow the advice in section "3.6 
Creating the “master input“ file case.struct" of the WIEN2k 23.1 
usersguide [1] to change that to around the often times good value of 
about 3 % for structure optimization where it states:

/Choose a reduction of 3 % so that we can later optimize the lattice 
parameter./

Also, search the mailing list archive [2] as you might find other advice 
that could help with this error.  For example, see [3].

[1] http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf
[2] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/maillist.html
[3] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15309.html

Kind Regards,

Gavin
WIEN2k user

On 3/4/2024 11:00 AM, Neetu Malik wrote:
> Dears,
>
> During volume optimization getting below error.
>
> Please help me to resolve this issue.
>
> ERROR status in Sr2CoWO6_coa__-10.00
> >   stop error
>
> grep: lapw2*.error: No such file or directory
> grep: lapw2*.error: No such file or directory
> grep: lapw2*.error: No such file or directory
> grep: lapw2*.error: No such file or directory
> grep: lapw2*.error: No such file or directory
> grep: lapw2*.error: No such file or directory
> NN - Error
>   LAPW0 END
> clmextrapol_lapw has generated a new Sr2CoWO6.clmsum
> 0.043u 0.000s 0:00.04 100.0%	0+0k 0+2960io 0pf+0w
> 1.105u 0.007s 0:00.32 343.7%	0+0k 0+2976io 0pf+0w
> DSTART ENDS
>   C  T F
> running dstart in single mode
> 1.100u 0.022s 0:00.34 329.4%	0+0k 0+2984io 0pf+0w
> DSTART ENDS
>   C  T F
> running dstart in single mode
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20240304/dcdc7828/attachment.htm>