[CP2K-user] [CP2K:11071] Generate the GTH pseudopotential by ATOM
ningz... at gmail.com
ningz... at gmail.com
Wed Dec 26 05:19:17 UTC 2018
Hi Hutter,
Thank you so much! I followed your suggestions and I finally get some
reasonable results though I haven't obtained very good convergence. I try
to use the GTH parameters of Ce as initial guess to generate the GTH
parameter of Pr. My parameter is:
&POWELL
ACCURACY 1.e-14
STEP_SIZE 0.08
STEP_SIZE_SCALING 0.90
MAX_INIT 50
MAX_FUN 100
WEIGHT_PSIR0 0.0
TARGET_POT_SEMICORE [eV] 0.003000
TARGET_POT_VALENCE [eV] 0.000300
TARGET_POT_VIRTUAL [eV] 0.003000
SEMICORE_LEVEL [eV] 15.0
WEIGHT_POT_NODE 10.0
WEIGHT_POT_SEMICORE 10.0
WEIGHT_POT_VALENCE 5.0
WEIGHT_POT_VIRTUAL 2.0
&END
&END ATOM
I give a large STEP_SIZE at first, and then I decrease the STEP_SIZE by
order for the following restarts. The optimization results are:
Reference configuration 1 Method number
1
L N Occupation Eigenvalue [eV] dE [eV]
dCharge
0 1 2.00 -38.8397939312 SC -0.009395[ 1]
-0.000503[ X]
0 2 2.00 -3.3860472487 VA 0.010363[87]
-0.004646[ 0]
0 3 0.00 1.6037528306 U1 0.013647[ 0]
-0.001261[ X]
0 4 0.00 8.1521110396 U2 0.035468[ 0]
-0.001273[ 0]
1 1 6.00 -21.3735479056 SC 0.024748[ 8]
-0.002697[ X]
1 2 0.00 -1.0360212280 U1 0.029883[ 2]
-0.009428[ 0]
1 3 0.00 3.6087950888 U2 0.064960[ 0]
-0.005279[ 0]
2 1 0.00 -1.9516163818 U1 0.002300[ X]
-0.014541[ 0]
2 2 0.00 2.1059505831 U2 0.025993[ X]
0.000310[ 0]
3 1 3.00 -1.2120770213 VA 0.000989[ 0]
-0.005278[ 0]
3 2 0.00 2.9876786134 U1 -0.004826[ 0]
0.001172[ X]
3 3 0.00 8.1202646230 U2 0.034044[ 0]
-0.006754[ 0]
s-states N= 1 Wavefunction at r=0:
0.002169[ 0]
s-states N= 2 Wavefunction at r=0:
0.018634[ 0]
s-states N= 3 Wavefunction at r=0:
0.016484[ 0]
s-states N= 4 Wavefunction at r=0:
-0.030807[ 0]
Number of target values reached: 6
of 20
It still needs several steps restart. I have a question about the
"optimal parameter". what is the standard for us to choose the best
parameter? I just try to find the best parameter which can make the
objective function lowest for each optimization.
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
> <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: 12/21/2018 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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