[CP2K-user] [CP2K:11041] Generate the GTH pseudopotential by ATOM

ningz... at gmail.com ningz... at gmail.com
Thu Dec 13 05:27:36 CET 2018


Hi Hutter,
  I have another question. It seems that the objective function just 
include the eigenvalue of orbitals and no density charge. In principle, the 
objective function should include some atomic properties, such as 
eigenvalue of orbitals, density charge and location of node.
  With my best regards,
  Zhi

在 2018年12月12日星期三 UTC-8上午12:08:27,jgh写道:
>
> Hi 
>
> the optimization of GTH pseudos is not unique. Depending on your 
> object function, starting point and convergence you can get rather 
> different results. The performance of all these different pseudos 
> should be rather similar though. 
> There are also elements that can be tricky to get and many repeated 
> optimizations and some 'magic' is needed to get good results. 
>
> This is a generic input I am currently using to optimize potentials: 
>
> &GLOBAL 
>   PROGRAM_NAME ATOM 
> &END GLOBAL 
> &ATOM 
>   ELEMENT Ti 
>
>   RUN_TYPE PSEUDOPOTENTIAL_OPTIMIZATION 
>
>   ELECTRON_CONFIGURATION  [Ne] 3s2 3p6 4s2 3d2 
>   CORE [Ne] 
>   MAX_ANGULAR_MOMENTUM 3 
>
>   &METHOD 
>      METHOD_TYPE  KOHN-SHAM 
>      RELATIVISTIC DKH(3) 
>      &XC 
>        &XC_FUNCTIONAL 
>          &LIBXC 
>           FUNCTIONAL MGGA_X_SCAN 
>          &END LIBXC 
>          &LIBXC 
>            FUNCTIONAL MGGA_C_SCAN 
>          &END LIBXC 
>        &END XC_FUNCTIONAL 
>      &END XC 
>   &END METHOD 
>   &OPTIMIZATION 
>     EPS_SCF 1.e-7 
>   &END 
>   &AE_BASIS 
>      BASIS_TYPE GEOMETRICAL_GTO 
>   &END AE_BASIS 
>   &PP_BASIS 
>      BASIS_TYPE GEOMETRICAL_GTO 
>   &END PP_BASIS 
>   &POTENTIAL 
>     PSEUDO_TYPE GTH 
>     &GTH_POTENTIAL 
>     4    6    2    0 
>     0.38300965389957       2    8.69526962380773   -0.69130398136282 
>        3 
>     0.32535306838298       2    2.49370385691556    3.69297179681161 
>                                                    -4.49419494638446 
>     0.25460783706014       2   -4.62952832752021    8.87087769105041 
>                                                   -10.49552627066998 
>     0.24470423408872       1   -9.41064468800323 
>     &END 
>     CONFINEMENT_TYPE  BARRIER 
>     CONFINEMENT 200. 4.0 12.0 
>   &END POTENTIAL 
>
>   &POWELL 
>      ACCURACY   1.e-14 
>      STEP_SIZE  0.08 
>      MAX_INIT   50 
>      MAX_FUN    250 
>      STEP_SIZE_SCALING  0.90 
>      WEIGHT_PSIR0 0.0 
>      TARGET_POT_SEMICORE      [eV]      0.003000 
>      TARGET_POT_VALENCE       [eV]      0.000300 
>      TARGET_POT_VIRTUAL       [eV]      0.003000 
>      WEIGHT_POT_NODE                   10.0 
>      WEIGHT_POT_SEMICORE                2.0 
>      WEIGHT_POT_VALENCE                 5.0 
>      WEIGHT_POT_VIRTUAL                 1.0 
>   &END 
> &END ATOM 
>
> You can find my recent optimized potentials for PBE, PBE0, SCAN, HF 
> at my github repo (absolutely no warrenty!) 
>
> https://github.com/juerghutter/GTH 
>
> regards 
>
> Juerg Hutter 
> -------------------------------------------------------------- 
> Juerg Hutter                         Phone : ++41 44 635 4491 
> Institut für Chemie C                FAX   : ++41 44 635 6838 
> Universität Zürich                   E-mail: hut... at chem.uzh.ch 
> <javascript:> 
> Winterthurerstrasse 190 
> CH-8057 Zürich, Switzerland 
> --------------------------------------------------------------- 
>
> -----cp... at googlegroups.com <javascript:> wrote: ----- 
> To: "cp2k" <cp... at googlegroups.com <javascript:>> 
> From: ning... at gmail.com <javascript:> 
> Sent by: cp... at googlegroups.com <javascript:> 
> Date: 12/12/2018 02:19AM 
> Subject: [CP2K:11041] Generate the GTH pseudopotential by ATOM 
>
> Hello, 
>   I need to generate the GTH pseudopotential and hope to use ATOM code in 
> CP2K. But I find it is a little hard for me. The only thing I can do is 
> just changing the initial guess of pseudopotential parameters. But there 
> are so many parameters in GTH pseudopotential. The optimized 
> pseudopotential changes slightly compared with initial guess. Can anyone 
> tell me how to generate the GTH pseudopotential correctly by ATOM? I will 
> be very appreciated! 
>   Best regards, 
>   Zhi   
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