[Wien] error in wien2k

[Laurence Marks]

Several Points:

a) Please read http://www.wien2k.at/reg_user/mailing_list/ for information
on what type of information is needed before you make a post. For certain
you have not provided enough.

b) The error being reported is correct (albeit with a spelling error). You
probably have overlapping atoms due to inaccurate positions, partial
occupancies, inappropriate units (confused au and Angstroms) or similar.
Please use a code to view your structure. Many people use Xcrygen; I like
Atoms (www.shapesoftware.com/)

c) Probably the CIF is wrong. While CIF is a standard, unfortunately
certain sources (e.g. other DFT codes) do not perform the translation
correctly. You may also have typed in the command incorrectly.

On Mon, Apr 12, 2021 at 8:43 AM <413119008 at nitt.edu> wrote:

> Sir,
>
> I am using Wien2k19.2 in my workstation with ubuntu  os and when i try
> to generate the structure by generating template and giving the
> lattice parameters manually and then run initialiastion, i am getting
> the following error
>
>
> next is setrmt
>   next is nn
> STOP NN ENDS
>   specify nn-bondlength factor: (usually=2) [and optionally dlimit,
> dstmax (about 1.d-5, 20)]
>   DSTMAX:   34.677261360000003
>   iix,iiy,iiz           5           5           5   31.670405000000002
>         31.670405000000002        156.20388000000000
>
>
>
> UNPHYSICAL RROR: Your sphere sizes are unphysically small !!!!
>         Most likely your structure is WRONG and will lead to a crash later
>         You should probably stop and recheck your struct file
>
> ERROR: automatic initialization stopped due to problems above.
>
>   also when i try to import the structure file in cif format the
> system is not accepting.so i request you to help me in this regard
>
> with regards
>
>
>   Narayanan Namoodiri
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-- 
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
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