[CP2K-user] [CP2K:21210] Re: ECP Gradients NYI
Augustin Bussy
augustin.bussy at gmail.com
Tue Feb 25 17:48:41 UTC 2025
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
On Tuesday, 25 February 2025 at 18:31:16 UTC+1 Sophie Cooper wrote:
> 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 <(704)%20390-9300> 0.001073
>
> 226.8424300 <(226)%20842-4300> 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 <(475)%20622-3800> 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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