KS matrix in real space

[高鹏]

Hello, everyone!

I am trying to output KS matrix in real_space, but the matrixes' difference is very small with and without DFT%PRINT%S_CSR_WRITE%REAL_SPACE as follows:

K_space             Real_space          Difference
1  1  -9.50E-01    1  1  -9.50E-01    -7.50E-06
1  2  6.72E-01     1  2  6.72E-01      3.77E-06
1  3  1.03E-02     1  3  1.03E-02     -4.20E-07
1  4  7.04E-02     1  4  7.04E-02      6.81E-07
1  5  -6.85E-02    1  5  -6.85E-02    -4.62E-07
1  6  -7.22E-03    1  6  -7.22E-03     5.91E-07
1  7  -6.82E-02    1  7  -6.82E-02    -9.12E-07
1  8  6.49E-02     1  8  6.49E-02      5.68E-07
1  9  -5.21E-02    1  9  -5.21E-02    -3.84E-08
1  10  -6.97E-02   1  10  -6.97E-02   -7.87E-07

I tried in CP2k 8.2 and trunk versions and got the same result. Did I miss something to get the correct KS matrix in real space?

BTW, are the basis in the spherical molden file and KS matrix in the same order? Both are generated in CP2K.

[Peng Gao]

Sorry, miss-spelling, DFT%PRINT%S_CSR_WRITE%REAL_SPACE is DFT%PRINT%KS_CSR_WRITE%REAL_SPACE.

[Fabian Ducry]

Hi

If you perform a gamma-point only calculation (i.e. no &KPOINTS section) this keyword has no effect. If you do have a &KPOINTS section you'd have to post your input file to help you further.

Cheers

Fabian

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[Peng Gao]

Thank you, Fabian! That's the point that I just calculated in a gamma point.

Do you know whether the basis in the spherical molden file and KS matrix are in the same order?