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:
*. .. .. .. .. ..
.. .. .. .*
*. .. .. .. .. ..
.. .. .. .*
*. .. .. .. .. ..
.. .. .. .*
* 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*
*. .. .. .. .. ..
.. .. .. .*
*. .. .. .. .. ..
.. .. .. .*
*. .. .. .. .. ..
.. .. .. .*
Best regards,
Bane
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20180512/2b8e8df1/attachment.htm>
More information about the CP2K-user
mailing list