[CP2K-user] [CP2K:20525] Re: AIMD on Na surface
sreehari B R
brsreehari at gmail.com
Thu Aug 1 04:50:42 UTC 2024
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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