[CP2K-user] [CP2K:19208] Problem with the calculation of the CUBE file and Wannier Centres using the ROKS method?

Ilya Fedorov ilyafedorov19 at gmail.com
Thu Aug 24 12:19:45 UTC 2023

Dear colleagues, 

 Could you please help me to understand the CP2K implementation of ROKS and 
the Wannier Centers.

I am facing the following two problems. I can't find an answer in the 
documentation. And, unfortunately, I don't really understand in the code.

1) The ROKS implementation in CP2K uses a spin-restricted calculation with 
multiple density matrices. As I understand it, this leads to some problems 
with printing CUBE files (for example, for each orbital it prints two cube 
files for spin_1 and spin_2). Which one is correct? Maybe the sum of them 
gives a correct density? 

(in log it print “Unclear how we define MOs in the restricted case ... 


2) I’m trying to use Wannier Centres with ROKS, but it doesn’t work in 
CP2K. As I understand this is also a multiple density matrix problem. I 
need Wannier Centres only (Many-body Position operator, no Jacobi 
rotation). Right now I use Wannier + ROKS in CPMD, and in CPMD the rotation 
is just switched off for the last two orbitals (diag(1,1)). 

Best regards


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