[CP2K-user] [CP2K:11046] Generate the GTH pseudopotential by ATOM

[hut... at chem.uzh.ch]

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: ningz... 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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