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

[Tomas Kana]

Dear Professor Blaha
Thank you very much for this pieces of information. 
Yes, you are correct, many of the atoms are in fact 
equivalent, but PhonoPy wanted them inequivalent. 
At this time, I really do NOT urge developers of WIEN2k 
to change the number of digits for atoms. If there is now
some way I can anyhow do what I wanted then your 
response guided me well. 
Best wishes 
Tomas Kana 

Předmět: Re: [Wien] more than 999 inequivalent atoms in case.struct
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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-- 
-----------------------------------------------------------------------
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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