Calculation of Wannier centers and spreads
dcya... at hotmail.com
Sat Jul 11 13:06:49 CEST 2015
I am simulating a mixture of H2O-CO2 and after
an equilibration period of 4 ps I am performing
a productive run to calculate the system properties.
Among these properties, I want to calculate
Wannier centers and spreads.
I am using the following method (I attach the corresponding part of the
However, the run is significantly slower in comparison with the
previous runs, when I was not calculating Wannier centers and spreads.
Is there any way, from a methodology and technical point (eg parameter
choice) of view, to speed up my calculation
without losing the accuracy in the estimation of the Wannier centers?
Thanks in advance
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