xue-smile / periodic_nbo

Natural Bond Orbital algorithm to handle systems characterized by periodic symmetry

Periodic NBO software

This project is originally written by Schmidt Research Group @ University of Wisconsin–Madison. Forked from 🔗LINK.

The source code has been updated by replacing several deprecated routine-calling scheme, and a modified Makefile for it to work with newest intel compiler and MKL version 2019.3.199

We have generalized the Natural Bond Orbital algorithm to handle systems characterized by periodic symmetry. While the code only requires information that can be obtained from the output of any periodic electronic structure calculation, it requires specifically formatted input files. We have created interfaces for the VASP and CRYSTAL software packages, which process those codes' output into the requisite format.

Getting Started

These instructions will get you a copy of the project up and running on your local machine for development and testing purposes.

This package comes in two part:

1. DFT interface and projection executable.
2. NBO calculation executable.

Prerequisites

The code is written in Fortran 90, and requires the MKL BLAS95 and MKL LAPACK95 libraries, as well as libraries used in the OpenMP parallelization.

Installing DFT interfaces

1. VASP

• Insert projection_output.F in ./projection_VASP/VASP_patch into directory containing VASP source code ./scr.
• apply proj_VASP.patch by

patch -p0 < proj_VASP.patch

• Compile VASP。
• To compile projection.exe, modify Makefile under ./projection_VASP and then type Make.

2. CRYSTAL

• No modification needed.

Installing NBO software

1. modify Makefile under ./NBO.

2. type make to get nbo.exe

Useage

Please see READ_ME.txt under each folder to see exactly how it works.

How to cite

We request that anyone who downloads and utilizes the code cite:

Dunnington, B. D.; Schmidt, J. R., Generalization of Natural Bond Orbital Analysis to Periodic Systems: Applications to Solids and Surfaces via Plane-Wave Density Functional Theory, [J. Chem. Theory Comput., 2012, 8 (6), pp 1902–1911](http://dx.doi.org/ 10.1021/ct300002t)

License

This project is licensed under the GNU License - see the LICENSE.md for details