[Pw_forum] "Wrong atomic coordinates" message
Paolo Giannozzi
giannozz at nest.sns.it
Thu Sep 13 09:20:41 CEST 2007
On Sep 13, 2007, at 4:12 , Roberto G. A. Veiga wrote:
> ibrav = 8,
> A = 4.32 ,
> B = 13.00 ,
> C = 16.0
simple orthorhombic cell, x side = 4.32A, y side = 13A, z side =16A
(Amgstrom, NOT Bohr radii)
> C 0.0000000 0.0000000 3.1756544
> ....
> C 4.3200000 0.0000000 3.1756544
> from setup : error # 1
> Wrong atomic coordinates
of course: there are (at least) two overlapping atoms
P.
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Paolo Giannozzi, Democritos and University of Udine, Italy
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