[CP2K-user] [CP2K:21208] ECP Gradients NYI

[Sophie Cooper]

Dear Cp2k Community, 

I am trying to run a DFT geometry optimisation and subsequently a vibration 
analysis on a molecular system using Stuttgart groups ECPs and their 
associated optimised basis sets. After a SCF cycle I get the following 
error 'ECP Gradients NYI'. I have previously used GTH Potentials and not 
had this issue. 

I am assuming that NYI means 'not yet implemented' in this context? Is 
there an issue with the ECP input I have used in the input file? I had 
taken the format from basis set exchange.

Thank you in advance!

Sophie

&GLOBAL

  PROJECT Test

  RUN_TYPE  GEO_OPT

  PRINT_LEVEL MEDIUM

&END GLOBAL

 

&FORCE_EVAL

  METHOD Quickstep              ! Electronic structure method (DFT,...)

  &DFT

    !BASIS_SET_FILE_NAME  BASIS_MOLOPT_AcPP1

    BASIS_SET_FILE_NAME  BASIS_MOLOPT

    POTENTIAL_FILE_NAME  GTH_POTENTIALS

    MULTIPLICITY 5

    CHARGE +3

    LSD

    

    &SCCS T

    RELATIVE_PERMITTIVITY 81

    &END SCCS

 

     &RELATIVISTIC

     METHOD DKH

     DKH_ORDER 2

    &END RELATIVISTIC

    &POISSON                    ! Solver requested for non periodic 
calculations

      PERIODIC NONE

      PSOLVER  MT          ! Type of solver

    &END POISSON

     &QS

    !METHOD GAPW

    &END QS

      &SCF                        ! Parameters controlling the convergence 
of the scf. This section should not be changed.

      SCF_GUESS RANDOM

      EPS_SCF 1.0E-3

      MAX_SCF 400

      IGNORE_CONVERGENCE_FAILURE TRUE

      &MIXING

      METHOD BROYDEN_MIXING

      ALPHA 0.3

      BETA 0.5

      NBROYDEN 4 #DEFAULT IS 4 THE MIXING IS ALL FROM AN EXAMPLE INPUT FILE

      &END MIXING

    &END SCF

    &XC                        ! Parameters needed to compute the 
electronic exchange potential

      &XC_FUNCTIONAL PBE

      &END XC_FUNCTIONAL

    &END XC

  &END DFT

 

  &SUBSYS

    &CELL

      ABC 15 15 15

      PERIODIC NONE              ! Non periodic calculations. That's why 
the POISSON section is needed

    &END CELL

    &TOPOLOGY                    ! Section used to center the atomic 
coordinates in the given box. Useful for big molecules

      &CENTER_COORDINATES

      &END

      COORD_FILE_FORMAT xyz

      COORD_FILE_NAME  ./TEST.xyz

    &END

    &KIND Pu

      ELEMENT Pu

      &BASIS

       31

1 0 0 3 1

     13367.5230000    0.000034

     1955.3222000     0.000226

     387.2387800      0.001091

1 0 0 1 1

      115.7611200     1.00000

1 0 0 3 1

      67.5863080      0.055099

      39.4881940     -0.268818

      23.0278890      0.782460

1 0 0 1 1

      11.2765540      1.00000

1 0 0 1 1

      3.1057620       1.00000

1 0 0 1 1

      1.6316460       1.00000

1 0 0 1 1

      0.6819060       1.00000

1 0 0 1 1

      0.3052620       1.00000

1 0 0 1 1

      0.0609050       1.00000

1 0 0 1 1

      0.0246800       1.00000

1 1 1 5 1

     2964.6281000     0.000129

     704.3909300      0.001073

     226.8424300      0.004934

     81.9634700       0.014875

     25.4817050       0.029639

1 1 1 1 1

      14.9892380      1.00000

1 1 1 1 1

      8.7634560       1.00000

1 1 1 1 1

      3.6451710       1.00000            

1 1 1 1 1

      1.8204090       1.00000

1 1 1 1 1

      0.6954460       1.00000

1 1 1 1 1

      0.2972810       1.00000

1 1 1 1 1

      0.1043570       1.00000

1 1 1 1 1

      0.0312250       1.00000

1 2 2 6 1

      475.6223800     0.000097

      160.5201000     0.000403

       60.9145150     0.003340

       19.4372680     0.019265

       10.0185970    -0.082576

        4.0349700     0.435317

1 2 2 1 1

      1.9648430       1.00000

1 2 2 1 1

      0.8647010       1.00000

1 2 2 1 1

      0.2755530       1.00000

1 2 2 1 1

      0.0833630       1.00000

1 3 3 5 1

      108.3220800     0.000384

       36.6006770     0.003723

       14.9386250     0.016442

        5.3682640     0.140114

        2.6257520     0.349263

1 3 3 1 1

      1.1974600       1.00000

1 3 3 1 1

      0.4990010       1.00000

1 3 3 1 1

      0.1797190       1.00000

1 4 4 4 1

      108.3220800     0.000124

       36.6006770     0.005173

       14.9386250     0.034372

        5.3682640     0.169138

1 4 4 1 1

      2.6257520       1.0

1 4 4 1 1

      1.1974600       1.0

&END

    POTENTIAL ECP

    &POTENTIAL

     

    !effective core potentials

     !Stuttgart_RSC_1997_ECP

       Pu nelec 60

        Pu ul

              2      1.000000000            0.000000000

              Pu S

              2      18.55968916           662.75624198

              Pu P

              2      9.47351697            179.41528979

              Pu D

              2      9.03069065            139.70591217

              Pu F

              2      7.13879779            56.04590914

              Pu G

              2      14.04399655          -65.12121611

    &END 

    &END KIND

&KIND F

     ELEMENT F

     BASIS_SET DZVP-MOLOPT-GTH-q7

     POTENTIAL GTH-PBE-q7 

    &END KIND

      &END SUBSYS

&END FORCE_EVAL

 

&MOTION

&GEO_OPT

OPTIMIZER LBFGS

  TYPE MINIMIZATION

 &END GEO_OPT

&END MOTION

 

!&VIBRATIONAL_ANALYSIS

!THERMOCHEMISTRY

!TC_TEMPERATURE 298

!TC_PRESSURE 1.01325e+005

!&END VIBRATIONAL_ANALYSIS
 

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