[CP2K-user] [CP2K:15609] Re: KS matrix in 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

On 23.06.2021 03:24, Peng Gao wrote:
> Sorry, miss-spelling, DFT%PRINT%S_CSR_WRITE%REAL_SPACE is 
> DFT%PRINT%KS_CSR_WRITE%REAL_SPACE.
>
> On Wednesday, June 23, 2021 at 9:16:39 AM UTC+8 Peng Gao wrote:
>
>     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.
>
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