[CP2K-user] [CP2K:20525] Re: AIMD on Na surface

[sreehari B R]

Hi!
Yes charge 0 is the initial condition

Regards
Sreehari

On Tuesday, July 23, 2024 at 9:27:38 PM UTC+10 Michela Benazzi wrote:

> 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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