[Wannier] Wannier centers of the last configuration

[Nicola Marzari]

Dear Pedro,

the file below looks like a CPMD file - is this the case?

If so, you might need to write to that mailing list (CPMD
does not use Wannier90) - but the obvious suggestion would be to
do a standard geometry optimization, and once you are converged, you
restart your calculation for just 1-2 steps, calculating this time the
Wannier cetner.

				nicola


On 14/06/2013 14:34, Pedro Augusto F. P. Moreira wrote:
>    Dear all,
>
>    I want to know if there is a command only to print the Wannier Centers
> for the last configuration of a geometry optimization. I have done the
> following commands, but they compute the WC at every step of eletronic
> optimization. As I need only the WC of the last step, the other
> calculations are useless to me.
>
>    With best regards,
>
>    Pedro Moreira
>
>    Assistent professor
>    Ufscar - Brazil
>
>
>
>    OPTIMIZE GEOMETRY XYZ
>    CONVERGENCE ORBITALS
>     1.0d-7
>    CONVERGENCE GEOMETRY
>     1.0d-4
>    MEMORY BIG
>    PCG MINIMIZE
>    TRAJECTORY XYZ
>    DIPOLE DYNAMICS SAMPLE WANNIER
>    1
>    PRINT WANNIER
>    1
>
>
> _______________________________________________
> Wannier mailing list
> Wannier at quantum-espresso.org
> http://www.democritos.it/mailman/listinfo/wannier
>


-- 

----------------------------------------------------------------------
Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL