[CP2K-user] [CP2K:18940] GW100 calculation and S2p line fine structure

[Ivan Gladich]

Dear CP2K users

 

I would like to calculate core electron binding energy using GW100 method 
in CP2K.

https://www.cp2k.org/howto:gw

 

I started with a simple test, using a sulfate ion, SO42-, in vacuum to 
calculate the S2p lines.

I first optimized the structure of SO42- in vacuum at PBE level, and then 
perform a GW100 calculation on the optimized structure to obtain the core 
levels. See attached the input files I used

 

All the calculations run well, with no problem.

What bothers me is the S2p lines. My understanding reading the literature 
was that GW100 should include spin-orbit coupling. Thus S2p lines should be 
split into two levels: S2p(1/2) and S2p(3/2) (fine structure). Looking at 
the output (GW100.out) I see no splitting

 

  Molecular orbital   E_SCF (eV)       Sigc (eV)   Sigx-vxc (eV)       E_GW 
(eV)

     1 ( occ 
)         -2389.519           4.316        -105.931       -2491.133

     2 ( occ 
)          -498.313           4.023         -48.840        -543.129

     3 ( occ 
)          -498.312           4.022         -48.840        -543.130

     4 ( occ 
)          -498.306           4.024         -48.840        -543.122

     5 ( occ 
)          -498.299           4.020         -48.840        -543.119

     6 ( occ 
)          -201.514           7.495         -34.306        -228.325

     7 ( occ )          -147.655           7.735         -25.358        
*-165.279*

     8 ( occ )          -147.655           7.735         -25.359        
*-165.279*

     9 ( occ )          -147.654           7.735         -25.359        
*-165.279*

…..

 

Is there something wrong in my understating of GW100 and/or in my output?

 

Thank you very much for any possible help or suggestion…the method is new 
to me.

 

Best regards

Ivan

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