[xcrysden] Atoms Info

[Tone Kokalj]

On Wed, 2012-03-21 at 14:31 +0430, m wrote:
> 
> 
> Hi
> 
> 
> XCrysden shows the atomic information correct in "Bohr" unit but it
> seems that there is something wrong with "Alat" unit.

No, it is not.

Note that "alat" units means: units of A-LATtice-parameter (i.e. length
of A lattice vector) and you may check that this is what you get in
xcrysden.

Note that in Quantum-Espresso the meaning of "alat" is extended/misused
in case of custom-lattice specification (ibrav=0), because in this case
alat  refers to units of celldm(1) and not to units of "length of a
lattice vector".

> ibrav=0
> celldm(1)=2.75899995

> CELL_PARAMETERS hexagonal 
> 9.00000000 0.00000000 0.00000000
> -9.13695958 15.82567816 0.00000000
> 0.00000000 0.00000000 10.27391917

Note that in your case the alat (in strict sense) is 9 times larger than
the celldm(1).

Regards, Tone
-- 
Anton Kokalj
J. Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia 
(tel: +386-1-477-3523 // fax:+386-1-477-3822)

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