[Wien] more than 999 inequivalent atoms in case.struct

[Peter Blaha]

No,

WIEN2k is still limited to 999 inequivalent atoms.

It is basically a matter compatibility. Currect struct files have lines:

H   LATTICE,NONEQUIV.ATOMS:  3 191 P6/mmm

i.e. only 3 digits for the number of atoms

ATOM-999 ...

This means the format can read only 4 digits (including the negative sign).

------------------------------------------

This would be needed to be changed to more digits, but a simple change 
would mean that all old struct files are not readable anymore. In 
principle this is manageable by parsing the lines more  carefully.

And finally, the output-format (in the scf files) is often limited to 3 
digits for atom specific. This needs to be changed too.

And the latter change may require several changes in the scripts, as 
they also rely often on a 3-digit format for the atom number.

....

So in principle: doable, but a lot of work.

PS: If you expect that some of your 1128 atoms are in principle still 
equivalent, one could only fix the  nn program to get a valid struct 
file from nn. Otherwise one needs to change all programs.


Am 18.09.2023 um 14:57 schrieb Tomas Kana:
> Dear wien2k users,
> Is it possible to specify more than 999 inequivalent atoms in
> the case.struct file?
> Is it possible in the older version 21.1 I am currently using?
> I have got such files from phonopy, and I try to check  them
> using x sgroup, but x sgroup understands there are just 112 atoms
> and not 1128.  If I erase one space in  the case.struct file
> x sgroup thinks I have 128 atoms.
> Thank you very much
> Tomas Kana
>
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-- 
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Peter Blaha,  Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-158801165300
Email: peter.blaha at tuwien.ac.at
WWW:   http://www.imc.tuwien.ac.at      WIEN2k: http://www.wien2k.at
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