[Pw_forum] problem in vc-relax

[Mike Mehl]

On 10/04/2011 05:43 AM, Ashish Kumar wrote:
> Hello to all,
>
> I have tried for the vc-relax of Mo2C hexagonal system, job is not done
> properly it come out in between and the atomic positions
>
> what I have given in the input file and what I am getting in the out
> file is different.
> (i) Why the crystal positions changes. what I think that the nature of
> the atomic postions must be retained.
>
> In Input file
> ATOMIC_POSITIONS (alat)
> C        0.00  0.00 0.00
> Mo       0.3333333   0.666666   0.25
> Mo       0.6666666   0.333333   0.75
>

alat tells the program that the coordinates are Cartesian positions. 
You want "crystal" here.

-- 
Michael J. Mehl
Head, Center for Computational Materials Science
Naval Research Laboratory Code 6390
Washington DC