[CP2K-user] [CP2K:11091] Generate the GTH pseudopotential by ATOM
ningz... at gmail.com
ningz... at gmail.com
Wed Feb 27 18:31:22 UTC 2019
Hi Hutter,
It seems that we can not fix the rcut in the non-local part. In
principle, this parameter should be set by hand. We should choose a series
of rcut, and then adjust the other parameters. But it can not be fixed in
ATOM. So how can you choose the rcut when optimizing the pseudopotential?
With my best regards,
Zhi
在 2019年1月3日星期四 UTC-8上午8:55:35，jgh写道：
>
> Hi
>
> again, there is no easy way to find the parameters.
> You need to experiment and find out what works in your case.
>
> regards
>
> Juerg
> --------------------------------------------------------------
> 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: 01/02/2019 07:10AM
> Subject: Re: [CP2K:11091] Generate the GTH pseudopotential by ATOM
>
> Hi Hutter,
> I still have a question. How can I know the best parameters for each
> restart calculation? I always use the parameters which can obtain lowest
> value of object function.
> With my best regards,
> Zhi
>
> 在 2018年12月21日星期五 UTC-8上午1:12:02，jgh写道：Hi
>
> as said before, there is no unique solution to the problem.
> I gave you the parameters I use, but you can change them at your
> will. Use what works best for you.
> Yes, I also use frequent restarts with adjustments of parameters.
>
> 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: 12/21/2018 07:09AM
> Subject: Re: [CP2K:11071] Generate the GTH pseudopotential by ATOM
>
> Hi Hutter,
> Thank you! I try to change the STEP_SIZE and MAX_FUN. I use the optimal
> parameter, and it can work.
> There is another problem. We will choose a series parameters as initial
> guess for pseudopotential optimization. Then we use the so-called optimal
> STEP_SIZE and MAX_FUN. But we always need to restart the optimization using
> the pseudopotential parameter of previous step as initial guess. Do we
> still use the same STEP_SIZE and MAX_FUN? I just use the same value. But I
> think we need to use adaptive STEP_SIZE. I know it is very hard to change
> the STEP_SIZE for each restart.
> By the way, I think we should also test the weight for each item in
> objective function.
> With my best regards,
> Zhi
>
> 在 2018年12月19日星期三 UTC-8上午12:45:36，jgh写道：Hi
>
> as I said in the last comment - it is an art - to choose the
> best parameter. You need some experience to get "optimal"
> performance/convergence.
> I usually play with these parameters
>
> STEP_SIZE 0.08
> MAX_INIT 50
> MAX_FUN 250
> STEP_SIZE_SCALING 0.90
>
> Start with large STEP_SIZE (0.1) and small MAX_FUN (50-100)
> and end with small STEP_SIZE (0.00001) and large MAX_FUN(5000).
>
> 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: 12/18/2018 08:15PM
> Subject: Re: [CP2K:11058] Generate the GTH pseudopotential by ATOM
>
> Hi Hutter,
> I find I need to restart the optimization for many times. It always
> needs 5000 restarting calculations using previous step GTH parameters. This
> process is so slow. How can I speed up this process?
> With my best regards,
> Zhi
>
> 在 2018年12月12日星期三 UTC-8下午11:56:59，jgh写道：Hi
>
> for many atoms you have to restart the optimization frequently
> until you reach sufficient convergence.
> For the restart you copy the GTH-PARAMETER to your input.
> Optimization is a kind of art. Choosing the parameter in the
> POWELL section is important for good performance. Still, it takes
> me often several 10'000 steps to reach reasonable results.
>
> 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 06:39PM
> Subject: Re: [CP2K:11046] Generate the GTH pseudopotential by ATOM
>
> 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
> >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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