[CP2K-user] [CP2K:11041] Generate the GTH pseudopotential by ATOM

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

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: ningz... 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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