[CP2K:5472] Pseudopotential for M06-L

[Christopher Knight]

Sure, a template is below.  I use this with another code to drive CP2K and sample several sets of initial conditions (the v_# arguments below) and resulting optimized solutions.

chris

=========

cjknight:M06_L>cat cp2k.template.inp 
&GLOBAL
  PROGRAM_NAME ATOM
  PRINT_LEVEL DEBUG
&END GLOBAL

&ATOM
  ATOMIC_NUMBER 1
  ELEMENT H

  RUN_TYPE PSEUDOPOTENTIAL_OPTIMIZATION

  CORE none
  ELECTRON_CONFIGURATION 1s1
  MAX_ANGULAR_MOMENTUM 2
  CALCULATE_STATES 4 3 3

  COULOMB_INTEGRALS ANALYTIC
  EXCHANGE_INTEGRALS ANALYTIC

  &METHOD
     METHOD_TYPE  KOHN-SHAM
     RELATIVISTIC DKH(2)
     &XC
       &XC_FUNCTIONAL
         &LIBXC
           FUNCTIONAL XC_MGGA_X_M06_L XC_MGGA_C_M06_L
         &END LIBXC
       &END XC_FUNCTIONAL
     &END XC
  &END METHOD
  &OPTIMIZATION
    EPS_SCF 1.e-10
  &END

  &AE_BASIS
     BASIS_TYPE GEOMETRICAL_GTO
  &END AE_BASIS
  &PP_BASIS
     BASIS_TYPE GEOMETRICAL_GTO
  &END PP_BASIS
  &POTENTIAL
    PSEUDO_TYPE GTH
    CONFINEMENT 0.0 4.0 2.0
    &GTH_POTENTIAL
      1
        v_S_RC        2    v_S_C1           v_S_C2
      0
    &END 
  &END POTENTIAL

  &POWELL
     ACCURACY   1.e-6
!     ACCURACY   1.e-9
     STEP_SIZE  0.005
     MAX_FUN 50
  &END
&END ATOM


On Jun 27, 2014, at 5:08 PM, August Melcher wrote:

> Did you do it using the CP2K/ATOM/PSEUDOPOTENTIAL_OPTIMIZATION module? If so, would you mind showing me the input file you used? I'm having a hard time figuring out how to alter the regtest examples to give reasonable results.
> 
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