ECP Gradients NYI

62 views
Skip to first unread message

Sophie Cooper

unread,
Feb 25, 2025, 12:31:16 PM2/25/25
to cp2k
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

 

Augustin Bussy

unread,
Feb 25, 2025, 12:48:42 PM2/25/25
to cp2k
Hi Sophie,

ECP gradients were only introduced in CP2K since version 2024.2. You are most likely using v2024.1, you should upgrade to get that feature.

Best,
Augustin

Sophie Cooper

unread,
Feb 27, 2025, 7:15:48 AM2/27/25
to cp2k
Hi Augustin, 

Thank you, I will try with a later version!

Thanks, 

Sophie

Reply all
Reply to author
Forward
0 new messages