[CP2K-user] [CP2K:11047] Generate the GTH pseudopotential by ATOM
ningz... at gmail.com
ningz... at gmail.com
Thu Dec 13 16:48:25 UTC 2018
Hi Hutter,
Thank you! There is no keyword for us to modulate the weight of density
charge.
With my best regards,
Zhi
在 2018年12月12日星期三 UTC-8下午11:59:46，jgh写道：
>
> Hi
>
> it includes the eigenvalues of semi-core, valence and the first
> unoccupied state, the number of nodes, and the density inside a
> cutoff value. See the papers for more information.
>
> 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: 12/13/2018 06:27AM
> Subject: Re: [CP2K:11047] Generate the GTH pseudopotential by ATOM
>
> 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
> >H_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
> Winterthurerstrasse 190
> CH-8057 Zürich, Switzerland
> ---------------------------------------------------------------
>
> -----cp... at googlegroups.com wrote: -----
> To: "cp2k" <cp... at googlegroups.com>
> From: ning... at gmail.com
> Sent by: cp... at googlegroups.com
> 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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