Molecular Dynamics data

1

Dear Open catalyst project team,

While you have provided input parameters for VASP regarding the relaxations, I can not seem to find information about input parameters for the molecular dynamics you have done. Is there a possibility for you to share that as well?

Thanks in advance and best regards

2

Hi there,
Here’s a sample INCAR that was used to generated MD data:

 ENCUT = 350.000000
 POTIM = 2.000000
 SMASS = -3.000000
 TEBEG = 900.000000
 TEEND = 900.000000
 EDIFFG = -3.00e-02
 SYMPREC = 1.00e-10
 GGA = RP
 IBRION = 0
 ISIF = 0
 ISYM = 0
 NSW = 40
 NCORE = 4
 MDALGO = 0
 LAECHG = .FALSE.
 LCHARG = .FALSE.
 LWAVE = .FALSE.
 LREAL = Auto

Best
Siddharth

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