We have implemented an implicit solvation model that describes the effect of electrostatics, cavitation, and dispersion on the interaction between a solute and solvent into the plane-wave DFT code VASP. Our implementation provides a computationally efficient means to calculate the effects of solvation on molecules and crystal surfaces as well as reaction barriers. The strength of our solvation model implementation is its capability to handle large periodic systems such as metal and semiconductor surfaces and its interoperability with standard ultrasoft pseudopotential and projector-augmented wave potential libraries.
VASP versions 5.2.12 or 5.3.3 or 5.3.5 or 5.4.1.
Compiler and library requirements are the same as that of VASP ([vasp wiki] (http://cms.mpi.univie.ac.at/wiki/index.php/Installing_VASP))
For VASP versions >= 5.4.1:
These versions of VASP support solvation calculations out of the box. The only thing that the user needs to do is to update the solvation routines by copying the VASPsol/src/solvation.F file to the src/ folder in the original VASP folder, vasp.5.4.X/src/ and follow the install instructions for the compilation of the original VASP.
For VASP versions = 5.2.12 or 5.3.3 or 5.3.5:
- Apply the appropriate interface patch to the original VASP source code. There are 3 interface_patch files available in the VASPsol/patches folder, one for each supported versions of VASP.
cd <VASP src directory>
patch -p1 < <path to the interface patch file>
- After applying the patch, copy VASPsol/src/solvation.F file to the VASP source directory:
- In the original VASP Makefile, put solvation.o object file name before pot.o in that order.
make cleanmake
Note:
The file VASPsol/src/solvation.F combines all the modules defined in the files in the folder VASPsol/src/modules so as to conform with the new builtin interface for solvation in vasp(versions >= 5.4.1). The files in the VASPsol/src/modules folder do not play any role in the installation procedure.
Please see the file USAGE.md in the docs folder for instructions and the examples folder for some sample calculations.
If you use the VASPsol package in your research, please cite the following paper:
Implicit solvation model for density-functional study of nanocrystal surfaces and reaction pathways. K. Mathew, R. Sundararaman, K. Letchworth-Weaver, T. A. Arias, and R. G. Hennig. J. Chem. Phys. 140, 084106 (2014), [doi:10.1063/1.4865107] (http://dx.doi.org/10.1063/1.4865107).
Join our mailing list: https://groups.google.com/forum/#!forum/vaspsol
Please contact Dr. Richard Hennig (rhennig[at]mse.ufl.edu)
Kiran Mathew
Dr. Richard Hennig