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

[ningz... at gmail.com]

Hi Hutter,
  Thank you! I use your input file to generate the pseudopotential of Ti 
and I can reproduce your result. But I still have a question, the initial 
guess is nearly same with the final optimized pseudopotential. How can we 
get the better initial guess? These parameters include the R^cut and 
coefficients in non-local part and R^cut for each channel and h^ij 
coefficients in the local part.
  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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