Localization in a MD simulation on open-shell systems: Wannier centers for spin "1" MOs not printed on completion of the first localization process
Max
latevimax.... at gmail.com
Fri Mar 20 10:55:12 UTC 2015
Dear CP2K users and developers,
In restarting a MD simulation on an open-shell system, I've asked for the
localization of the occupied MOs.
&LOCALIZE
EPS_LOCALIZATION 1.0E-4
METHOD CRAZY
MAX_ITER 1000
USE_HISTORY .TRUE.
&PRINT
&WANNIER_CENTERS
IONS+CENTERS .TRUE.
FILENAME =wannier.xyz
&EACH
MD 10
&END EACH
&END WANNIER_CENTERS
&END PRINT
&END LOCALIZE
The calculations go fine but, (i) at the end of the first localization
process,
only the Wannier centers for the spin-down ("2") MOs are printed; and (ii)
at the end of the subsequent ones, the centers are printed for both types
of MOs. This happens whenever I restart the simulation. Could this be a
bug in the first call to the print routine? Or am I doing something wrong?
I'm running c2pk-2.6.0.
Thanks in advance for your help
Regards,
Max
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