Calculating Wannier Center Spread?

dr.bra... at gmail.com dr.bra... at gmail.com
Sat May 12 11:58:29 UTC 2018


Hi everyone,
 
What's the proper way of calculating Wannier Center spread in units Å from 
the output that cp2k gives me:

*.            ..            ..            ..            ..            ..    
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* CRAZY|     87 18298.8712690028      0.1201E-03  0.2970E-05  0.2000E+00*
* CRAZY|     88 18298.8712690024      0.1064E-03  0.2630E-05  0.2000E+00*
* CRAZY|     89 18298.8712690021      0.9420E-04  0.2329E-05  0.2000E+00*
*               Localization  for spin   1 converged in     89 iterations*
*          Spread Functional     sum_in -w_i ln(|z_in|^2)    sum_in 
w_i(1-|z_in|^2)*
*    Total Spread (Berry) :                 476.5622423911      
463.5158240735*

* LOCALIZATION| Computing localization properties for OCCUPIED ORBITALS. 
Spin:  2*
*          Spread Functional     sum_in -w_i ln(|z_in|^2)    sum_in 
w_i(1-|z_in|^2)*
*    Initial Spread (Berry) :               25908.9810288833    
 8008.5230617672*
* CRAZY|   Iter            value        gradient   Max. eval       limit*
* CRAZY|      1 38243.2303047200      0.3966E+04  0.3396E+01  0.2000E+00*
* CRAZY|      2 24927.2206798756      0.2486E+04  0.2222E+01  0.2000E+00*
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Best regards,
Bane
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