[Wannier] Wannier centers of the last configuration
Pedro Augusto F. P. Moreira
pmoreira at ifi.unicamp.br
Fri Jun 14 14:34:58 CEST 2013
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
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