[Wien] Error in optimization

[Peter Blaha]

The "NN-error" is pretty clear. You have overlapping spheres, either 
because you did not reduce the spheres at all, or not enough for the big 
10% coa reduction.

If you have use some RMT-reduction during setup, you may try to rerun   
x optimized (or 2Doptimize ?) and use a smaller change, eg. of max 6%.

If this does not work, the fix this is a bit tricky, so my 
recommendation is to make make a new directory and copy the 
*vol___0.0.struct file (not the present case.struct)  into this 
directory and rename it. Please check the lattice parameters in the 
struct file that you got the proper starting setup.

Then use setrmt with a larger reduction.


Am 04.03.2024 um 19:00 schrieb Neetu Malik:
> 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
>
>
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-- 
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Peter Blaha,  Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
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Email:peter.blaha at tuwien.ac.at           
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