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How to perform a calculation with implicit solvent

Implicit solvation model can be added to your calculation by using VASPsol tool for VASP. There you can find instructions how to compile VASP with the tool and a couple of example how to use it.

VASPsol calculation includes the following steps:

  • Do a vacuum calculation for your system first and save the wavefunction file WAVECAR by specifying LWAVE = .TRUE. in the INCAR file.
  • Start the solvation calculation from the vacuum WAVECAR, specify ISTART = 1 in the INCAR file.
  • The solvation parameters are read from the INCAR file.
    1. LSOL = .TRUE. # switch on the mode for implicit solvent
    2. EB_k = N # relative permittivity of a solvent. Default value is 78.4 for water
    3. Additional parameters:
      1. LRHOB = .TRUE. # writes the bound charge density in the CHGCAR format into RHOB file
      2. LAMBDA_D_K # the Debye length in Angstroms for using the linearized Poisson-Boltzmann model(electrolyte model)
      3. TAU # surface tension parameter

VASP settings for successful calculations:

  • ENCUT parameter should be high enough: 600 eV (for transition metal oxides) or more. PREC = .Accurate.
  • Use the all-electron potentials for H, He, Li and Be
 Use all-electron pseudopotential or set CORE_C explicitly 
 for atomic-species with atomic number less than or equal to 4.
 Problem species ATOMIC NUMBER, SYMBOL & VALENCE :           3 Li
  • NSW = None

Tutorial for SIMAN

tut/pcm.txt · Last modified: 2024/05/15 15:19 by a.boev

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