UT theoretical chemistry code forum

Dear everyone,
The reactions at solid/liquid interfaces are less understood. The most difficulty may be the solvation effects, just as the a continuum solvation model in homogenoues solution reactions. Some poeple use several water molecules to model the solid/liquid interface, but this cannot give the long-range electrostatic effects due to solvation. At present Prof. Liu has combined a continuum solvation model in SIESTA software. Can VASP do the same thing?

lg

Prof. Liu = Liu Zhipan?

yes

We implemented a solvation model into VASP that is freely available from http://vaspsol.mse.cornell.edu.

Let me know if you have any questions.

Cheers,
Richard

Hello, I am not sure why VASPsol results in positive total energies upon solvation of atomic H and O. I verified my values for H2O, CH3CONH2 which worked fine with the calculations in https://wiki.bnl.gov/CFN-Computation/im ... orial7.pdf. But for atomic H and O (so far), resulted in strange values. Any idea what might be going wrong?

O (vacuum)= -1.90
O(H2O) = +0.65
H (vacuum)= -1.11
H(H2O) = +2.29


INCAR:

ISTART = 1
ISMEAR = 0
SIGMA = 0.01
IBRION = 2
NSW = 0
PREC = normal
ENCUT = 450 eV
ISIF = 2
EDIFF = 1E-5
EDIFFG = -0.05
ISYM = 0
ISPIN = 2
LSOL=.TRUE.
EB_K=78.4
NPAR=2