08.03.2016 22:19, delamora wrote:
that there is a problem, but what I see is that it is with XCrySDen and
not with WIEN2k.
Well, this structure cannot be visualized with XCrySDen
Structure that cannot be visualized
more GdO-H2-C.struct
Dear Pablo,
I have taken your struct file and it passed well through my Xcrysden
(see in attachments), so cannot see your problem.
By the way, I'd say this is not
> Gd and H2O
but an oxide of Gd with H2 molecules.
Best wishes
Lyudmila Dobysheva
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Title
CXZ LATTICE,NONEQUIV.ATOMS: 3 8 Cm
MODE OF CALC=RELA unit=ang
7.558908 12.100156 13.092413 90.000000 90.000000128.659811
ATOM 1: X=0.00000000 Y=0.00000000 Z=0.00000000
MULT= 1 ISPLIT= 8
Gd1 NPT= 781 R0=0.00001000 RMT= 1.9600 Z: 64.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM 2: X=0.60000000 Y=0.60000000 Z=0.00000000
MULT= 1 ISPLIT= 8
O 1 NPT= 781 R0=0.00010000 RMT= 1.6100 Z: 8.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM 3: X=0.54700000 Y=0.40000000 Z=0.44700000
MULT= 2 ISPLIT= 8
3: X=0.54700000 Y=0.40000000 Z=0.55300000
H 1 NPT= 781 R0=0.00010000 RMT= 0.6600 Z: 1.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
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
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