[CP2K-user] [CP2K:11571] generating basis set for GTH-PBE-q10 potential

[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：
>
> 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: h... at chem.uzh.ch 
> Winterthurerstrasse 190 
> CH-8057 Zürich, Switzerland 
> --------------------------------------------------------------- 
>
> -----c... at googlegroups.com wrote: ----- 
> To: "cp2k" <c... at googlegroups.com> 
> From: "Geng Sun" 
> Sent by: c... at googlegroups.com 
> Date: 04/16/2019 05:16PM 
> Subject: [CP2K:11571] generating basis set for GTH-PBE-q10 potential 
>
> 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 
>   
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