[Wien] X dstart

mourad boujnah boujnah.mourad at gmail.com
Mon Dec 17 12:42:02 CET 2012


Dear Peter and Wien2k users,

I have always a problem in a supercell calculation in the case of space
group 225 (Fm-3m), it tells me the following error in x dstart:

 'ROTDEF' - no symmetry operation found.
 'ROTDEF' - for jatom, index  17
18
 'ROTDEF' - atomposition of jatom   0.1250000   0.1250000
0.2500000
 'ROTDEF' - atomposition of index   0.3750000   0.3750000
0.7500000


there is a solution?
Thank you in advance and cordially


-- 
Mourad BOUJNAH
PhD Student in laboratory of magnetism and physics of high energy
Faculty of Sciences in Rabat - Morocco
Tel: *+212 **677316706*
Email: *boujnah.mourad at gmail.com*
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