[CP2K-user] L1SD for wannier localization

Soumya Ghosh ghso... at gmail.com
Wed Feb 26 15:25:19 UTC 2020

Dear developers,

I have used both L1SD and Jacobi rotation for wannier localization and both 
methods are giving similar results for my system. I have 2 theoretical 
questions though:

1. It seems to me that L1SD actually uses L2 norm (f2 in the code) of the 
eigenvector matrix. Is this true or am I wrong?

2.  It seems to me that this steepest descent (SD) is not related to the SD 
method eluded by Silvestrelli PRB, 1999, 59, 9703. It seems to me that in 
L1SD at CP2K the gradient for SD is computed based on the L2 norm of the 
eigenvector matrix whereas in the SD method of the paper one uses the 
gradient of the spread functional, thus updating the "z_In" at each 
iteration. I wonder why the original SD method is not implemented in CP2K. 

Please let me know. Thanks.
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