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 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 > > ___ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- --- Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-158801165300 Email: peter.bl...@tuwien.ac.at WWW: http://www.imc.tuwien.ac.at WIEN2k: http://www.wien2k.at - ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
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 ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- --- Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-158801165300 Email: peter.bl...@tuwien.ac.at WWW: http://www.imc.tuwien.ac.at WIEN2k: http://www.wien2k.at - ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[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 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 ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html