[CP2K-user] [CP2K:21222] Re: ECP Gradients NYI
Sophie Cooper
sophbuster2 at gmail.com
Thu Feb 27 11:36:56 UTC 2025
Hi Augustin,
Thank you, I will try with a later version!
Thanks,
Sophie
On Tuesday, 25 February 2025 at 17:48:42 UTC Augustin Bussy wrote:
> 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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