[CP2K-user] [CP2K:11085] Generate the GTH pseudopotential by ATOM

hut... at chem.uzh.ch hut... at chem.uzh.ch
Thu Jan 3 16:54:10 CET 2019


Hi

your error for the valence states is rather large. I would
not use this pseudo. I usually try to get within
a factor of 3 to the target values.

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: ningz... at gmail.com
Sent by: cp... at googlegroups.com
Date: 12/26/2018 06:19AM
Subject: Re: [CP2K:11085] Generate the GTH pseudopotential by ATOM

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 
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      
  --     
 You received this message because you are subscribed to the Google Groups "cp2k" group.    
 To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+... at googlegroups.com.    
 To post to this group, send email to cp... at googlegroups.com.    
 Visit this group at https://groups.google.com/group/cp2k.    
 For more options, visit https://groups.google.com/d/optout.    
     
     
  --    
 You received this message because you are subscribed to the Google Groups "cp2k" group.   
 To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+... at googlegroups.com.   
 To post to this group, send email to cp... at googlegroups.com.   
 Visit this group at https://groups.google.com/group/cp2k.   
 For more options, visit https://groups.google.com/d/optout.   
    
    
  --   
 You received this message because you are subscribed to the Google Groups "cp2k" group.  
 To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+... at googlegroups.com.  
 To post to this group, send email to cp... at googlegroups.com.  
 Visit this group at https://groups.google.com/group/cp2k.  
 For more options, visit https://groups.google.com/d/optout.  
   
   
  --  
 You received this message because you are subscribed to the Google Groups "cp2k" group. 
 To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+... at googlegroups.com. 
 To post to this group, send email to cp... at googlegroups.com. 
 Visit this group at https://groups.google.com/group/cp2k. 
 For more options, visit https://groups.google.com/d/optout. 
  
  
  -- 
 You received this message because you are subscribed to the Google Groups "cp2k" group.
 To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+uns... at googlegroups.com.
 To post to this group, send email to cp... at googlegroups.com.
 Visit this group at https://groups.google.com/group/cp2k.
 For more options, visit https://groups.google.com/d/optout.



More information about the CP2K-user mailing list