[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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