Without your struct file, nobody can help. Am 20.02.2013 14:53, schrieb prasenjit roy: > Dear WIEN2k users and Prof Blaha, > > I recently upgraded from Wien11.1 to 12.1. My aim > is to complete XMCD calculation. The system is Fe2P(magnetic), having > hexagonal structure, 9 atoms in unitcell. Space group is 1_P1, (I made > all 9 atoms non-equivalent) and 2 symmetry operations as shown below: > -------------------------------------------------------------------------------------------------------------------------------------------- > 2 NUMBER OF SYMMETRY OPERATIONS > 1 0 0 0.00000000 > 0 1 0 0.00000000 > 0 0-1 0.00000000 > 1 > 1 0 0 0.00000000 > 0 1 0 0.00000000 > 0 0 1 0.00000000 > 2 > -------------------------------------------------------------------------------------------------------------------------------------------- > With WIEN12.1, before running the SCF-cycle, I first run: "init_lapw", > and then "initso_lapw". Although init_lapw completes without error, > "symmetso" gives error: "ERROR: negative position in rstruc. Please > report". This is probably because, the position in case.outputs are > negative for 3 atoms. > > I tried to initialize the same case.struct with WIEN11.1. But there, > "init_lapw" itself fails, with an empty case.in2c file. case.struct also > get deleted. > > So the problem is, without "initso_lapw" we can not do spin-orbit > calculation for system with space-group 1. And without SO-calculation, > we can not complete XMCD calculation. Similar problem was raised here > (http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130123/0ce1abcc/attachment.htm)Your > suggestions needed. Thank you very much in advance. > > > With regards, > Prasenjit Roy > Radboud University > Nijmegen > > > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >
-- Peter Blaha Inst.Materials Chemistry TU Vienna Getreidemarkt 9 A-1060 Vienna Austria +43-1-5880115671