[CP2K-user] M06-2X Pseudopotential Generation - H not optimizing

[mdsi...@gmail.com]

Hello,

I am using the below input in an attempt to optimize the pseudopotential 
for M06-2X and it will not optimize.  The GTH_POTENTIAL that is generate 
varies wildly from the initial input.

I was able to use a similar input for oxygen and had no problems.

Anyone have any ideas on how to get an optimized psuedopotential?

Thanks,
Stacey

*************************************************************************
&GLOBAL
  PROGRAM_NAME ATOM
&END GLOBAL
&ATOM
  ELEMENT H

  RUN_TYPE PSEUDOPOTENTIAL_OPTIMIZATION

  ELECTRON_CONFIGURATION  1s1
  CORE 1s0
  MAX_ANGULAR_MOMENTUM 3

  COULOMB_INTEGRALS ANALYTIC
  EXCHANGE_INTEGRALS ANALYTIC

  &METHOD
     METHOD_TYPE  KOHN-SHAM
     RELATIVISTIC DKH(3)
     &XC
&XC_GRID
XC_DERIV NN50_SMOOTH
XC_SMOOTH_RHO NN50
&END XC_GRID
&XC_FUNCTIONAL
&LIBXC
FUNCTIONAL MGGA_C_M06_2X
&END LIBXC
&LIBXC
FUNCTIONAL HYB_MGGA_X_M06_2X 
&END LIBXC
&END XC_FUNCTIONAL
&HF
FRACTION 0.54
&SCREENING
EPS_SCHWARZ 1.0E-10
&END SCREENING
&MEMORY
MAX_MEMORY 1000
EPS_STORAGE_SCALING 0.1
&END MEMORY
&INTERACTION_POTENTIAL
POTENTIAL_TYPE COULOMB
&END INTERACTION_POTENTIAL
&END HF
     &END XC
  &END METHOD
  &OPTIMIZATION
    EPS_SCF 1.e-8
  &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
    1    0    0    0
    0.20049539759096       2   -4.17780338804233    0.72403926676805
       0
    &END 
    CONFINEMENT_TYPE  BARRIER
    CONFINEMENT 200. 4.0 12.0 
  &END POTENTIAL

  &POWELL
     ACCURACY   1.e-14
     STEP_SIZE  0.50
     MAX_INIT   5
     MAX_FUN    500
     WEIGHT_PSIR0 0.0
     TARGET_POT_SEMICORE      [eV]      0.0030
     TARGET_POT_VALENCE       [eV]      0.0003
     TARGET_POT_VIRTUAL       [eV]      0.0030
     WEIGHT_POT_NODE                    1.0
     WEIGHT_POT_SEMICORE                1.0
     WEIGHT_POT_VALENCE                 1.0
     WEIGHT_POT_VIRTUAL                 1.0
  &END
&END ATOM

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