[Pw_forum] atomic coordinates from angstrom to crystal format

[Xunlei Ding]

Hi Niu,

In angstrom format, the coordinate of an atom is like (x,y,z).
Supposing the crystal vectors are e1, e2, e3, and the new coordinate in
crystal format is (x',y',z'),
then (x,y,z)= x'*e1+y'*e2+z'*e3.
So we can get (x',y',z').
Suggestion: always to use xcrysden to check the input geometry.

Best wishs,
Ding


li niu wrote:

> Dear stefano,
> Thanks for your help.
> I obtained the atomic coordinates in angstrom format using the CPMD
> method. How to change the atomic coordinates to crystal format?
> Bests!
> Niu Li
> Harbin Institute of Technology
> China
>
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