Calculation of Wannier centers and spreads

iskarmou dcya... at hotmail.com
Sat Jul 11 13:06:49 CEST 2015


Dear all,

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 
input file):

     &LOCALIZE

     METHOD CRAZY
     EPS_LOCALIZATION 1.0E-8

     &PRINT
        &WANNIER_CENTERS
          &EACH
            MD 1
          &END EACH
          IONS+CENTERS T
          FORMAT XMOL
          FILENAME ./ions+centers.xyz
          COMMON_ITERATION_LEVELS               3
        &END WANNIER_CENTERS

        &WANNIER_SPREADS
          &EACH
            MD 1
          &END EACH
          FILENAME ./wannier-spreads
          COMMON_ITERATION_LEVELS               3
        &END WANNIER_SPREADS

      &END PRINT
    &END LOCALIZE

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

Yannis Skarmoutsos
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