[Wien] error in DSTART

s07tf005 at mail.saitama-u.ac.jp s07tf005 at mail.saitama-u.ac.jp
Mon Jan 20 05:29:26 CET 2014


Dear wien2k users and developer,

I am running this case (GdY.struct)
Title
Lattice type:P
Lattice parameters in Å
a=b=c=10.5034375
α=β=γ=90.0000000
Inequivalent Atoms:2
Atom1:Gd Z=64.0 RMT=2.5
 Pos 1:X=0.0000000 Y=0.0000000 Z=0.0000000
 Pos 2:X=0.5000000 Y=0.0000000 Z=0.5000000
 Pos 3:X=0.0000000 Y=0.5000000 Z=0.5000000
 Pos 4:X=0.5000000 Y=0.5000000 Z=0.0000000
 Pos 5:X=0.2500000 Y=0.2500000 Z=0.0000000
 Pos 6:X=0.7500000 Y=0.2500000 Z=0.0000000
 Pos 7:X=0.2500000 Y=0.7500000 Z=0.0000000
 Pos 8:X=0.7500000 Y=0.7500000 Z=0.0000000
 Pos 9:X=0.2500000 Y=0.2500000 Z=0.5000000
 Pos 10:X=0.7500000 Y=0.2500000 Z=0.5000000
 Pos 11:X=0.2500000 Y=0.7500000 Z=0.5000000
 Pos 12:X=0.7500000 Y=0.7500000 Z=0.5000000
Atom2:Y Z=39.0 RMT=2.5
 Pos 1:X=0.5000000 Y=0.0000000 Z=0.0000000
 Pos 2:X=0.0000000 Y=0.5000000 Z=0.0000000
 Pos 3:X=0.0000000 Y=0.0000000 Z=0.5000000
 Pos 4:X=0.5000000 Y=0.5000000 Z=0.5000000
 Pos 5:X=0.2500000 Y=0.0000000 Z=0.2500000
 Pos 6:X=0.2500000 Y=0.0000000 Z=0.7500000
 Pos 7:X=0.7500000 Y=0.0000000 Z=0.2500000
 Pos 8:X=0.7500000 Y=0.0000000 Z=0.7500000
 Pos 9:X=0.2500000 Y=0.5000000 Z=0.2500000
 Pos 10:X=0.2500000 Y=0.5000000 Z=0.7500000
 Pos 11:X=0.7500000 Y=0.5000000 Z=0.2500000
 Pos 12:X=0.7500000 Y=0.5000000 Z=0.7500000
 Pos 13:X=0.0000000 Y=0.2500000 Z=0.2500000
 Pos 14:X=0.0000000 Y=0.2500000 Z=0.7500000
 Pos 15:X=0.0000000 Y=0.7500000 Z=0.2500000
 Pos 16:X=0.0000000 Y=0.7500000 Z=0.7500000
 Pos 17:X=0.5000000 Y=0.2500000 Z=0.2500000
 Pos 18:X=0.5000000 Y=0.2500000 Z=0.7500000
 Pos 19:X=0.5000000 Y=0.7500000 Z=0.2500000
 Pos 20:X=0.5000000 Y=0.7500000 Z=0.7500000


During the initialization ,I get the following error

error in DSTART
'ROTDEF'-no symmetry oprration found
'ROTDEF'-for jatom, index 1 2
'ROTDEF'-atomposition of jatom 0.0000000 0.0000000 0.0000000
'ROTDEF'-atomposition of index 0.5000000 0.0000000 0.5000000


there is a solution?
Thank you for reading this mail.
Any comment will be very helpful for me.


--
Bachelor Student in Japan




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