[Wien] x symmetry problem

Emil Stoyanov Emil.Stoyanov at uni-bayreuth.de
Thu Nov 20 12:36:18 CET 2003


Dear wien2k users,
I’m trying to run SCF cycle for a monoclinic TiO. In the data I have 
(program ICSD) for the space group is written A 1 1 2/m, #12. I saw that 
#12 in the StructGentm is B2/m. When I started xgroup I got that:

sgroup found: 12 (C 2/m) [unique axis c] cell choice 2

In the next step: x symmetry, I got:
FORTRAN STOP -3 missing
0.010u 0.000s 0:00.00 0.0% 0+0k 0+0io 102pf+0w

Do you have any ideas what the problem is? Any help is appreciated.
Thank you in advance.
Emil Stoyanov





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