[CP2K-user] [CP2K:12205] Ionic Relaxation of a Charged Molecule in CP2k using PBE

[Thomas Kühne]

Dear James, 

please have a look at the keyword FORCE_EVAL / DFT / CHARGE
for charged systems. 

Best, 
Thomas

> Am 11.09.2019 um 16:43 schrieb James <pegg.... at gmail.com>:
> 
> As an example. I wish to perform a non-periodic geometry relaxation of the [N(CH3)4]+ molecule. I have been unable to find any documentation for a simple example.
> 
> I have used the following input file to relax the standard N(CH3)3 molecule.
> 
>     &GLOBAL
>       PROJECT CP2K
>       RUN_TYPE GEO_OPT
>       PRINT_LEVEL LOW
>       EXTENDED_FFT_LENGTHS TRUE
>     &END GLOBAL
>     &FORCE_EVAL
>       METHOD QUICKSTEP
>       STRESS_TENSOR ANALYTICAL
>       &SUBSYS
>         &KIND C
>           BASIS_SET DZVP-GTH-PBE
>           POTENTIAL GTH-PBE-q4
>         &END KIND
>         &KIND N
>           BASIS_SET DZVP-GTH-PBE
>           POTENTIAL GTH-PBE-q5
>         &END KIND
>         &KIND H
>           BASIS_SET DZVP-GTH-PBE
>           POTENTIAL GTH-PBE-q1
>         &END KIND
>         &CELL
>           ABC 10.0 10.0 10.0
>           PERIODIC NONE
>         &END CELL
>         &TOPOLOGY
>           &CENTER_COORDINATES TRUE
>           &END CENTER_COORDINATES
>           COORD_FILE_NAME NC3H9.xyz
>           COORD_FILE_FORMAT XYZ
>         &END TOPOLOGY
>       &END SUBSYS
>       &DFT
>         BASIS_SET_FILE_NAME CP2K/Basis_Set/BASIS_SET
>         POTENTIAL_FILE_NAME CP2K/Basis_Set/GTH_POTENTIALS
>         &POISSON
>           PERIODIC NONE
>           POISSON_SOLVER WAVELET
>         &END POISSON
>         &QS
>           METHOD GPW
>           EPS_DEFAULT 1.0E-8
>           EPS_PGF_ORB 1.0E-8
>         &END QS
>         &MGRID
>           CUTOFF 350
>         &END MGRID
>         &XC
>           &XC_FUNCTIONAL PBE
>           &END XC_FUNCTIONAL
>         &END XC
>         &SCF
>           SCF_GUESS ATOMIC
>           EPS_SCF 1.0E-6
>           MAX_SCF 60
>           &OT
>             MINIMIZER CG
>             PRECONDITIONER FULL_SINGLE_INVERSE
>           &END OT
>           &OUTER_SCF
>             EPS_SCF 1.0E-6
>             MAX_SCF 10
>           &END OUTER_SCF
>         &END SCF
>       &END DFT
>       &PRINT
>         &FORCES ON
>         &END FORCES
>       &END PRINT
>     &END FORCE_EVAL
>     &MOTION
>       &GEO_OPT
>         TYPE MINIMIZATION
>         MAX_DR    1.0E-03
>         MAX_FORCE 1.0E-03
>         RMS_DR    1.0E-03
>         RMS_FORCE 1.0E-03
>         MAX_ITER 200
>         OPTIMIZER CG
>         &CG
>           MAX_STEEP_STEPS  0
>           RESTART_LIMIT 9.0E-01
>         &END CG
>       &END GEO_OPT
>     &END MOTION
> 
> What would be the best way to amend the input file and the optimal algorithm to use?
> Thank you in advance.
> 
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==============================
Thomas D. Kühne
Dynamics of Condensed Matter
Chair of Theoretical Chemistry
University of Paderborn
Warburger Str. 100
D-33098 Paderborn
Germany
tdku... at mail.upb.de
+49/(0)5251/60-5726

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