[xcrysden] Quasi-atom?

[Максим Попов]

Hi all,

using Xcrysden to look at Wien2K struct of bcc-Fe (111) slab (10 layers)
I faced with a problem (it appears if apply unit repetition along Y-axis):

Number of Atoms:  36
Number of Frames: 20
natoms: 36 , ndel: 0
Filtered number of atoms: *36*
WARNING: Bond angle (nan degrees) between atom 6 and atom *37* is very small
!!!Estimated number of bonds = 226

Wien2K 9.01 has no any problems with this structure ( muffin-tins are the
same as for bulk bcc-Fe).

Could anyone explain the source of the problem?


Xcrysden: XCrySDen-1.5.17-bin-semishared
OS: Ubuntu 8.10 (32 bit)

-- 
Best regards, Max N. Popov
Ph.D. student
Kirensky institute of physics, SB RAS, Krasnoyarsk, Russia.
Montanuniversitaet Leoben, Leoben, Austria.
Materials center Leoben (MCL) Forschung GmbH, Leoben, Austria.
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