[CP2K-user] [CP2K:20484] Re: AIMD on Na surface

[Michela Benazzi]

Hi! 
I am new to CP2K, but I am still curious. Is CHARGE 0 just an initial 
condition here?
Best

On Tuesday, July 16, 2024 at 8:45:47 PM UTC-4 sreehari B R wrote:

> Hello everyone,
>
> I am studying the reduction mechanism of my anion on a Na surface using 
> CP2K. However, I am encountering an issue where no reduction occurs on the 
> Na surface, while the same setup shows anion reduction on a Li surface. The 
> CP2K simulation does not produce any errors, making it challenging to 
> diagnose the problem.
>
> My workflow involves:
>
>    1. Minimization using LAMMPS
>    2. Geometry optimization
>    3. AIMD 
>
> I have attached my AIMD script for reference. Could someone please help me 
> identify what might be causing the lack of anion reduction on the Na 
> surface? Any insights or suggestions would be greatly appreciated.
>
> Thank you in advance for your assistance!
> AIMD input file:
> &GLOBAL
>   PROJECT 100_IL
>   RUN_TYPE MD
>   IOLEVEL LOW
> &END GLOBAL
>
> &FORCE_EVAL
>   METHOD QS
>   &DFT
>     BASIS_SET_FILE_NAME ./BASIS_MOLOPT
>     POTENTIAL_FILE_NAME ./GTH_POTENTIALS
>     CHARGE 0
>     LSD
>     &QS
>       EPS_DEFAULT 1.0E-10
>     &END QS
>     &MGRID
>       CUTOFF 600
>       NGRIDS 4
>       REL_CUTOFF 60
>     &END MGRID
>     &SCF                              
>       SCF_GUESS ATOMIC
>       MAX_SCF 200
>       EPS_SCF 1.0E-4
>       &OT
>         PRECONDITIONER FULL_SINGLE_INVERSE
>         MINIMIZER DIIS
>       &END OT
>       &OUTER_SCF
>         MAX_SCF 200
>         EPS_SCF 1.0E-4
>       &END OUTER_SCF
>       &PRINT
>         &RESTART OFF
>         &END
>       &END PRINT
>     &END SCF
>     &XC
>       &XC_FUNCTIONAL PBE
>       &END XC_FUNCTIONAL
>       &VDW_POTENTIAL
>         POTENTIAL_TYPE PAIR_POTENTIAL
>         &PAIR_POTENTIAL
>           PARAMETER_FILE_NAME dftd3.dat
>           TYPE DFTD3
>           REFERENCE_FUNCTIONAL PBE
>           R_CUTOFF [angstrom] 16
>         &END PAIR_POTENTIAL
>       &END VDW_POTENTIAL
>     &END XC
>   &END DFT
>
>   &SUBSYS
>     &CELL
>       ABC [angstrom] 12.5000 12.5000 30.000
>     &END CELL
>     &TOPOLOGY
>       COORD_FILE_NAME EM_TFSI-pos-1.xyz
>       COORD_FILE_FORMAT XYZ
>     &END TOPOLOGY
>
>     &KIND H
>       BASIS_SET TZVP-MOLOPT-GTH
>       POTENTIAL GTH-PBE-q1
>     &END KIND
>     &KIND F
>       BASIS_SET TZVP-MOLOPT-GTH
>       POTENTIAL GTH-PBE-q7
>     &END KIND
>     &KIND O
>       BASIS_SET TZVP-MOLOPT-GTH
>       POTENTIAL GTH-PBE-q6
>     &END KIND
>     &KIND C
>       BASIS_SET TZVP-MOLOPT-GTH
>       POTENTIAL GTH-PBE-q4
>     &END KIND
>     &KIND S
>       BASIS_SET TZVP-MOLOPT-GTH
>       POTENTIAL GTH-PBE-q6
>     &END KIND
>     &KIND N
>       BASIS_SET TZVP-MOLOPT-GTH
>       POTENTIAL GTH-PBE-q5
>     &END KIND
>     &KIND Si
>       BASIS_SET TZVP-MOLOPT-GTH
>       POTENTIAL GTH-PBE-q4
>     &END KIND
>     &KIND Na
>       BASIS_SET DZVP-MOLOPT-SR-GTH
>       POTENTIAL GTH-PBE-q9
>     &END KIND
>   &END SUBSYS
> &END FORCE_EVAL
>
> &MOTION
>   &GEO_OPT
>     OPTIMIZER LBFGS
>     MAX_ITER 100
>     MAX_DR [bohr] 0.003
>     &BFGS
>     &END BFGS
>   &END GEO_OPT
>
>   &MD
>     ENSEMBLE NVT
>     TEMPERATURE [K] 350
>     TIMESTEP [fs] 1
>     STEPS 30000
>     &THERMOSTAT
>       TYPE NOSE
>       &NOSE
>         TIMECON 50
>       &END NOSE
>     &END THERMOSTAT
>   &END MD
>
>   &PRINT
>     &TRAJECTORY
>       &EACH
>         MD 1
>       &END EACH
>     &END TRAJECTORY
>     &VELOCITIES OFF
>     &END VELOCITIES
>     &FORCES OFF
>     &END FORCES
>     &RESTART_HISTORY
>       &EACH
>         MD 5000
>       &END EACH
>     &END RESTART_HISTORY
>     &RESTART
>       BACKUP_COPIES 2
>       &EACH
>         MD 1
>       &END EACH
>     &END RESTART
>   &END PRINT
>
>   &CONSTRAINT
>     &FIXED_ATOMS
>       COMPONENTS_TO_FIX XYZ
>       LIST 1 19 37 7 25 43 13 31 49 2 20 38 8 26 44 14 32 50 3 21 39 9 27 
> 45 15 33 51
>     &END FIXED_ATOMS
>   &END CONSTRAINT
> &END MOTION
>
> Regards,
>
> Sreehari
>

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