[CP2K-user] [CP2K:19532] Problem with GW core electron calculations

[Ivan Gladich]

Dear CP2K users

 

I try to calculate core binding energies using GW calculations.

I am interested in the Cl2p line of a Cl- ion on the top of Mg*6H2O 
crystal: 

I performed a first-principle MD, and due to the computational/ memory cost 
of the calculations, I extracted different snapshots (with the same number 
and type of atoms), geometrically optimized them in vacuum, and finally run 
a GW calculation for each of the optimized structure (in vacuum).

 

Gw energies are calculated as follows, as stated in CP2K output.

 

*The GW quasiparticle energies are calculated according to: * 

*                      E_GW = E_SCF + Sigc(E_GW) + Sigx - vxc *

*  Upper equation is solved selSnap-consistently for E_GW, see Eq. (12) in 
J. Phys.  Chem. Lett. 9, 306 (2018), doi: 10.1021/acs.jpclett.7b02740*

 

Below I attach the energies for the Cl2p lines.

As you can see, while the E_SCF are consistent among all the frames, the 
other terms fluctuate a lot, especially the Sigc one,  even if the 
structural configurations does not.

I attach the optimized configuration for Snap-0 and Snap-3, as well as my 
GW input file

 

Two questions

1) Is there some problem with my input file (GW.inp)? Is it normal such 
large fluctuation? 

2) I am using ZORA for relativistic correction. My poor 
understanding...relativistic spin orbit coupling should cause the splitting 
of the Cl2p lines into two peaks, the p3/2 and p1/2. Here it seems I cannot 
catch this, including the relative height of the p3/2 and p1/2 peaks. 


Thank you very much for any help 

Best 

Ivan

 

 

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

SNAP-0

    28 ( occ 
)          -198.555          -9.713         -27.952        -236.221

    29 ( occ 
)          -198.543          -9.604         -27.964        -236.111

    30 ( occ 
)          -198.528          -9.575         -27.975        -236.078

SNAP-1

    28 ( occ 
)          -198.328          -2.749         -27.957        -229.033

    29 ( occ 
)          -198.325          -2.436         -27.961        -228.723

    30 ( occ 
)          -198.308          -2.390         -27.973        -228.672

SNAP-2

    28 ( occ 
)          -198.506         -11.389         -27.953        -237.849

    29 ( occ 
)          -198.490         -11.333         -27.966        -237.789

    30 ( occ 
)          -198.478         -11.315         -27.974        -237.767

SNAP-3

    28 ( occ 
)          -199.061          35.331         -27.955        -191.685

    29 ( occ 
)          -199.051          35.225         -27.962        -191.788

    30 ( occ 
)          -199.041          36.046         -27.972        -190.967

SNAP-4

    28 ( occ 
)          -198.972          34.837         -27.953        -192.088

    29 ( occ 
)          -198.961          34.781         -27.961        -192.142

    30 ( occ 
)          -198.946          35.416         -27.978        -191.508

SNAP-5

    28 ( occ 
)          -198.245          -2.275         -27.957        -228.477

    29 ( occ 
)          -198.240          -2.418         -27.961        -228.619

    30 ( occ 
)          -198.224          -1.942         -27.974        -228.139

SNAP-6

    28 ( occ 
)          -201.900           9.360         -27.655        -220.195

    29 ( occ 
)          -201.421          12.409         -28.088        -217.101

    30 ( occ 
)          -201.416          12.620         -28.090        -216.886

SNAP-7

    28 ( occ 
)          -198.485         -11.304         -27.952        -237.740

    29 ( occ 
)          -198.473         -11.059         -27.964        -237.496

    30 ( occ 
)          -198.458         -11.135         -27.974        -237.568

SNAP-8

    28 ( occ 
)          -198.902          39.664         -27.955        -187.194

    29 ( occ 
)          -198.894          39.768         -27.962        -187.089

    30 ( occ 
)          -198.877          39.983         -27.975        -186.869

 

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