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How can we include Van der waals interactions in VASP 5.3.3? I want to consider the van-der-waal interaction between two layers of Graphene. How can we include that?
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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
17-Sep-2018 | 7_Br_uncappedO_ethyl_bromide_Hstrip_TS | Scharfe, Matthias | vasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complex | Frequencies | PBE+U | - | -1246.10414619; eV | ||||
17-Sep-2018 | 4_Cl_uncappedO_fcO_X_ethyl_chloride_Clstrip_TS | Scharfe, Matthias | vasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complex | Frequencies | PBE+U | - | -1247.19259606; eV | ||||
2-Jul-2018 | /Vacancy_alpha/Vacancy_alpha Vacancy_diffusion_in_alpha-Ni(OH)2 | Elbaz, Yuval | vasp; 5.3.3; 18Dez12 (build Jan 06 2015 13:04:21) complex | Geometry optimization | PBE+U | - | -98.22908164; eV | ||||
2-Jul-2018 | /Interstitial_NiOH2 Interstitial_diffusion_in_NiOH2 | Elbaz, Yuval | vasp; 5.4.1; 05Feb16 (build Jul 27 2017 14:58:18) complex | Geometry optimization | PBE+U | - | -200.63653600; eV | ||||
2-Jul-2018 | /Interstitial_NiOOH Interstitial_diffusion_in_NiOOH | Elbaz, Yuval | vasp; 5.3.3; 18Dez12 (build Sep 16 2013 14:52:01) complex | Geometry optimization | PBE+U | - | -241.85460017; eV | ||||
2-Jul-2018 | /Vacancy_NiOH2 Vacancy_diffusion_in_b-NiOH2 | Elbaz, Yuval | vasp; 5.3.3; 18Dez12 (build Sep 16 2013 14:52:01) complex | Geometry optimization | PBE+U | - | -194.33978439; eV | ||||
2-Jul-2018 | /Vacancy_NiOOH Vacancy_diffusion_in_NiOOH | Elbaz, Yuval | vasp; 5.3.3; 18Dez12 (build Sep 16 2013 14:52:01) complex | Geometry optimization | PBE+U | - | -232.27688712; eV | ||||
18-Sep-2018 | EuOCl(102)_1x3x1 | Scharfe, Matthias | vasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complex | Geometry optimization | PBE+U | - | -572.32574999; eV | ||||
18-Sep-2018 | EuOCl(101)_2x3x1 | Scharfe, Matthias | vasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complex | Geometry optimization | PBE+U | - | -858.21432292; eV | ||||
18-Sep-2018 | EuOCl(110)_2x2x1 | Scharfe, Matthias | vasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complex | Geometry optimization | PBE+U | - | -555.84757662; eV |
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- 51 Scharfe, Matthias
- 5 Elbaz, Yuval
We have implemented an implicit solvation model that describes the effect ofelectrostatics, cavitation, and dispersion on the interaction between a soluteand solvent into the plane-wave DFT code VASP. Our implementation provides acomputationally efficient means to calculate the effects of solvation on moleculesand crystal surfaces as well as reaction barriers. The strength of our solvation modelimplementation is its capability to handle large periodic systems such as metal andsemiconductor surfaces and its interoperability with standard ultrasoft pseudopotential andprojector-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 = 5.2.12 or 5.3.3 or 5.3.5:
Note:
VASP license prohibits us from distributing the patch files on a public platform like github.If you would like to use VASPsol with VASP versions 5.2.12, 5.3.3 or 5.3.5, please contactDr. Richard Hennig (rhennig[at]mse.ufl.edu) or me (km468[at]cornell.edu) to obtain the required patch file.Sorry for the inconvenience
- Apply the appropriate interface patch to the original VASP source code. There are 3 interface_patch filesavailable in the VASPsol/patches folder, one for each supported versions of VASP.
- 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 clean
make
Note:
The file VASPsol/src/solvation.F combines all the modules defined in the files in the folderVASPsol/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.
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 copyingthe VASPsol/src/solvation.F file to the src/ folder in the original VASP folder, vasp.5.4.X/src/ andfollow the install instructions for the compilation of the original VASP.
Note on versions >=5.4.4:
It seems like the complementary error function definition has been refactored a bit in the newer versions. Inorderto ensure the solvation module's compatibility with the newer versions of vasp please add -Dsol_compat optionto the list of precompiler options(CPP_OPTIONS) in the makefile.
Note on binaries:
VASP.5.4.1 by default compiles all the three binaries: standard one(vasp_std), gamma version(vasp_gamma) andthe one for noncollinear calculations(vasp_ncl). Some users have reported in the past that the version 5.4.1compilation fails after updating the solvation related files. This was due to the fact that the solvationmodules were written and tested using the real to complex FFTs(same as vasp_std and vasp_gamma) whereasthe non-collinear compilation uses complex to complex FFTs. The issue has been fixed and all three binarieswill compile fine without any errors.
Note on running Poisson-Boltzmann solver with 5.4.1:
To compute the FERMI_SHIFT as mentioned in the documentation in version 5.4.1, minor modification is requiredto the pot.F file. This can be done by applying the patch file pbz_patch_541 provided in the src/patches folderas follows.
Please see the file USAGE.md in the docs folder for instructions and the examples folder for some sample calculations.
VASPSol is released under the terms of Apache version 2.0 license:
Copyright 2013-2015 Kiran Mathew and Richard Hennig
Licensed under the Apache License, Version 2.0 (the 'License');you may not use this file except in compliance with the License.You may obtain a copy of the License at
Unless required by applicable law or agreed to in writing, softwaredistributed under the License is distributed on an 'AS IS' BASIS,WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.See the License for the specific language governing permissions andlimitations under the License.
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
DOI for the VASPsol Github repository:
If you use the VASPsol package in your research, please cite the following papers:
- 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).
- Implicit self-consistent description of electrolyte in plane-wave density-functional theory. K. Mathew and R. G. Hennig, arXiv (2016), [arXiv:1601.03346] (http://arxiv.org/abs/1601.03346).
BibTex entry for the Github repository and the publication::