[CP2K-user] [CP2K:20692] Calculation of atom charges using the REPEAT method

[emerson p l]

Thank you very much for your answer, Jürg Hutter.

Your comments clarified me a lot.

I have a question: how is the GAPW method calculated? I found the commands
in a tutorial (https://www.cp2k.org/exercises:2017_uzh_cp2k-tutorial:gapw):
[image: image.png]

Would it be the part described above?

In fact, I ended up not putting the k_points in the script I sent, for
that, would it be the sequence below?
[image: image.png]

Again, thank you very much for your time and patience, Jürg Hutter.

Best,

Emerson

Em ter., 10 de set. de 2024 às 05:09, Jürg Hutter <hutter at chem.uzh.ch>
escreveu:

> Hi
>
> you should first concentrate on the SCF convergence. If the system is not
> converging you have to adapt
> the SCF parameters. Don't increase SCF cycles (100 should be enough).
> Once you have converged, you can restart easily and test the REPEAT
> options.
>
> You claim to do 2x2x2 k-points, but that is not specified in your input?
>
> You are using the default GPW method (not GAPW which is similar to PAW).
> This is ok but you need in any
> case to increase the Cutoff (400-600 Ry). Remember that this is the
> density cutoff, not the wavefunction cutoff as
> in plane wave codes.
>
> regards
> JH
>
> ________________________________________
> From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of emerson
> p l <emersonp90 at gmail.com>
> Sent: Monday, September 9, 2024 7:48 PM
> To: cp2k
> Subject: [CP2K:20676] Calculation of atom charges using the REPEAT method
>
> Dear friends,
>
> I'm a new CP2K user.
>
> I optimized the structure of a MOF using PBE exchange-correlation
> functional with D3 dispersion correction, 2x2x2 k-point grid with 80 Ry of
> kinetic energy cutoff using the projector-augmented wave (PAW) method.
>
> I did this procedure in another software because I didn't know the CP2K
> software until then. I saw that there is a way to calculate the charge of
> atoms using the REPEAT method in CP2K.
>
> I have prepared a base script (testmof.inp) attached. Could someone with
> more experience kindly help me?
>
> 1 - I used EPS_SCF 1.0E-8 value. But SCF did not converge. One test would
> be to increase the value of the number of iterations in MAX_SCF, correct?
> 2 - Is there a specific BASIS_SET and POTENTIAL to calculate charges using
> the REPEAT method? I'm using GTH_POTENTIALS and BASIS_SET DZVP-MOLOPT-SR-GTH
> 3 - My system has ~28 atoms, I know it's difficult to specify, but what
> would be the average time range to perform an SCF and REPEAT chargers
> calculation? I'm using 48 colors.
> 4 - Is this part below ok to calculate the charge of atoms using the
> REPEAT method? I based it on this link (
> https://www.cp2k.org/_media/events:2016_user_meeting:cp2k-uk-2016-tong.pdf
> )
>
> &PROPERTIES
>   &RESP
>     USE_REPEAT_METHOD T
>     STRIDE 2
>     &SPHERE_SAMPLING
>       AUTO_RMAX_SCALE 100.0
>       AUTO_RMIN_SCALE 1.0
>       AUTO_VDW_RADII_TABLE UFF
>     &END SPHERE_SAMPLING
>     &PRINT
>       &PROGRAM_RUN_INFO
>       &END PROGRAM_RUN_INFO
>     &END PRINT
>   &END RESP
> &END PROPERTIES
>
> &END FORCE_EVAL
>
> If my questions are outside the standard, let me know.
>
> Thanks in advance.
>
> Best,
>
> Emerson
>
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