[Pw_forum] "Wrong atomic coordinates" message

[Roberto G. A. Veiga]

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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