[CP2K-user] [CP2K:11345] Generate the GTH pseudopotential by ATOM

luju... at gmail.com luju... at gmail.com
Thu Feb 28 17:16:26 UTC 2019


Thank you, Hutter!
I find it is very hard to set the rcut. I just use the previous parameter 
generated by others as initial guess:

U GTH-PBE-q14

    4    6    1    3

    0.259116883   2   255.436146002   535.840236742

    4

    0.363365625   2   -40.409712770  -126.450802173

                                      102.110246529

    0.422237675   2   -71.960451289     6.285415882

                                       11.018689584

    0.688845753  1      0.910063629
    0.330950573  1    -42.101394751
But I find it is very tight as the r^loc in local part (the value is 
0.259116883) is very small. So I just increase it to 0.48. And then I 
reoptimize the pseudopotential in CP2K. But it shows that the r^loc comes 
back to about 0.259 after the reoptimization.
How can you set the r^loc? Or how can you get the good initial guess?
With my best regards,
Zhi 

在 2019年2月28日星期四 UTC-8上午2:22:11,jgh写道:
>
> Hi 
>
> what rcut are you referring to? There is only a radius set 
> for the charge integration used for checking norm-conservation. 
> That radius is covalent_radius*RCOV_MULTIPLICATION. 
>
> 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: 02/27/2019 07:31PM 
> Subject: Re: [CP2K:11345] Generate the GTH pseudopotential by ATOM 
>
> 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 
> 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: 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     
>     &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     
> 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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