[Pw_forum] "Wrong atomic coordinates" message
Roberto G. A. Veiga
raveiga at yahoo.com
Thu Sep 13 14:30:02 CEST 2007
Dear Paolo:
yes, I saw that. I don't know what happened, since I have had a look at that structure with RASMOL and it was ok. It's likely I made some stupid mistake when I put it inside the PW input file.
Anyway, I apologyze for any inconvenience.
Regards,
Roberto
Paolo Giannozzi <giannozz at nest.sns.it> wrote: 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.
---
Paolo Giannozzi, Democritos and University of Udine, Italy
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