[CP2K-user] [CP2K:20676] Calculation of atom charges using the REPEAT method

[emerson p l]

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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