[Pw_forum] Conversion

Florian Altvater altvater at berkeley.edu
Sun Sep 14 02:14:29 CEST 2014

I just realized that my answer a) converts from crystal to angstrom and
b) only applies to cubic unit cells (what I usually work with).

To convert from cartesian coordinates in angstrom to crystal coordinates
you need to know your crystal lattice vectors in cartesian coordinates
in angstrom. Generate a 3x3 matrix with the column vectors equal to your
crystal lattice vectors. Then multiply your cartesian coordinate vectors
from the right with the inverse of that matrix to obtain the coordinate
vectors in crystal coordinate units.

If that was too confusing, feel free to ask me directly and I can guide
you through the process step by step offline.

Am 13.09.2014 um 11:02 schrieb Florian Altvater:
> Hi Zahra,
> to convert you need the lattice parameter (alat). Multiply the crystal
> coordinates with alat, and then convert from whatever the units of
> alat are to angstrom.
> Best,
> Flo
> Am 13.09.2014 um 09:20 schrieb zahra vatankhah:
>> Dear All
>> How can i convert angstrom to crystal coordinate?
>> Thanks
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