generating basis set for GTH-PBE-q10 potential

[Geng Sun]

Hello everyone,

I am planning to use CP2K to simulate Pt with the GTH-PBE-q10 pseudopotential.

While I found that there is no basis set available for Pt q10 in the CP2K/data folder.

So, what is the proper way to generate the basis set or does any literature already reports the basis set?.

After reading the tutorial on CP2K website,  there seems two sections related: CP2K/ATOM, and CP2K/OPTIMIZE_BASIS.

I am not sure where I should start with.

I will greatly appreciate any comments and help on this.

Thank you very much.

Best Regards,

Geng

[hut...@chem.uzh.ch]

Hi

we have different options available to generate basis sets within CP2K.
However, all of them also require a large part of manual invention.
There are no black box schemes.

Method 1: optimize the exponents of a Gaussian basis with the atomic code for a given
reference state (see tests/ATOM/regtest-2/Ru* for examples).
You have to choose the number of Gaussians per l quantum number, atomic state, ...)
Calculate the contraction coefficients and generate additional functions using a
recipe from quantum chemistry.

Method 2: as in 1 but calculate the contractions from a atomic response calculation. (Ru_basis.inp)

In 1 & 2 you might want to add polarization functions that are not available through atomic calculations.

Method 2: MOLOPT basis sets. This requires extensive calculations on test molecules. you can see an example in
tests/QS/regtest-optbas

best regards

Juerg Hutter
--------------------------------------------------------------
Juerg Hutter Phone : ++41 44 635 4491
Institut für Chemie C FAX : ++41 44 635 6838
Universität Zürich E-mail: hut...@chem.uzh.ch
Winterthurerstrasse 190
CH-8057 Zürich, Switzerland
---------------------------------------------------------------

-----cp...@googlegroups.com wrote: -----
To: "cp2k" <cp...@googlegroups.com>
From: "Geng Sun"
Sent by: cp...@googlegroups.com
Date: 04/16/2019 05:16PM
Subject: [CP2K:11571] generating basis set for GTH-PBE-q10 potential

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[Geng Sun]

Dear Juerg,

Thanks for your suggestions.

I've also read some materials from the website (Sanling from UCL), but I am still confusing about some technical details.

1) In the second method to use optimize_basis in cp2k, I wound like to generate a basis set for GTH-PBE-q10 of Pt.

so I set up the fit_kind by this.

&FIT_KIND Pt
      BASIS_SET SZV-MOLOPT-SR-GTH-q10 !contains the initial guess
      INITIAL_DEGREES_OF_FREEDOM COEFFICIENTS
&END
While I am not sure how can I let cp2k know I want to generate basis set for GTH-PBE-q10 rather than GTH-PBE-q18?

It seems that I have to create a reference basis set for GTH-PBE-q10 first, then to optimize it using optimize_basis in cp2k.

2) so I go to ATOM calculation in CP2K to generate a reference basis set.

The input looks like this.

&GLOBAL
  PROJECT Pt
  PROGRAM_NAME ATOM
&END GLOBAL
&ATOM
  ELEMENT Pt
  RUN_TYPE BASIS_OPTIMIZATION
  ELECTRON_CONFIGURATION  [Xe] 4f14 5d9 6s1
  CORE [Xe]
  MAX_ANGULAR_MOMENTUM 3
  &METHOD
     METHOD_TYPE  KOHN-SHAM
     &XC
       &XC_FUNCTIONAL
         &PBE
         &END
       &END XC_FUNCTIONAL
     &END XC
  &END METHOD
  &OPTIMIZATION
    EPS_SCF 1.e-8
  &END
  &PP_BASIS
      NUM_GTO  6 6 6
      S_EXPONENTS 3.73260507 1.83419039 0.80906390 0.34515101 0.13836655 0.04967010
      P_EXPONENTS 3.73260507 1.83419039 0.80906390 0.34515101 0.13836655 0.04967010
      D_EXPONENTS 3.73260507 1.83419039 0.80906390 0.34515101 0.13836655 0.04967010
     EPS_EIGENVALUE 1.E-14
  &END PP_BASIS
  &POTENTIAL
    PSEUDO_TYPE GTH
    POTENTIAL_FILE_NAME POTENTIAL
    POTENTIAL_NAME GTH-PBE-q10
  &END POTENTIAL
  &POWELL
     ACCURACY   1.e-8
     STEP_SIZE  1.0
  &END
&END ATOM

In which I am not clear is the section of PP_BASIS. How many angular components should I put in this part?

a) in order to be consistent with MAX_ANGULAR_MOMENTUM, it seems that I should put 4 components up to f electrons,

b) in order to be consistent with POTENTIAL_NAME GTH-PBE-q10, it seems that I should put 3 components up to d electrons.

I will greatly appreciate that anyone can have some comments on my questions

Thank you very much in advance.

Geng

在 2019年4月17日星期三 UTC-7上午1:01:29，jgh写道：

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