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

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

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

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

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