[CP2K-user] dimension inconsistency of the overlap and MO coefficients

Xiaoming Wang wxia... at gmail.com
Wed Oct 10 14:16:56 UTC 2018


I'd like to check the equation C^T S C = 1, where C is MO coefficient and S 
the overlap matrix. 
However, for my test calculation, C is 54*1 while S is 52*52. I checked the 
basis details, for the
MO coefficient, there are 6 d orbitals (dx2,dxy,dxz,dy2,dyz,dz2), while for 
the overlap matrix,
only 5 d orbitals (d-2,d-1,d0,d+1,d+2) are printed. Why is like that? Am I 
missing something?

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