Phonon-Inspired Normal Dynamics of Lattices
PINDOL is a package to performs atom dynamics in the NVE and NVT ensembles. It exploits the Normal Dynamics formalism, allowing to perform Ab Initio Molecular Dynamics at the cost of Molecular Dynamics.
The PINDOL package contains the following codes:
- q4phind (Preprocessing) Orders a q-point set as GM, H, S, used to generate qmatrix.nd and freq.nd with QPOINTS compatible with PHIND
- phind (Preprocessing) Calculates the first order anharmonic interaction strength Φ to be used for the PINDOL code
- pindol Main code to perform Normal Dynamics simulations
- nd2xyz (Postprocessing) Converts normal trajectories into XYZ format
- nd2hiphive (Postprocessing) Creates input files for hiPhive to extract the effective force constants
The preprocessing tool QPOINTS must be used to prepare the qmatrix.nd and freq.nd files.
The codes require a fortran compiler (tested with gfortran 11.3.0). After cloning, enter each folder and type
make
If the compilation ends successfully, the executable with the name of the code is created.
The workflow on how to prepare, run and analyse a Normal Dynamics simulation can be found in the examples folder.
For the usage of each code, please refer to the related README.md file.
The users of PINDOL have little formal obligations specified in the GNU General Public License. However, it is common practice in the scientific literature, to acknowledge the efforts of people that have made the research possible. In this spirit, please cite
A. Cammarata, M. Dasic and P. Nicolini, Integrating Newton's equations of motion in the reciprocal space, Journal of Chemical Physics, 161, 084111 (2024) DOI: 10.1063/5.0224108
where the formulation used to perform normal dynamics is reported.
We are happy to accept contributions. To report bugs or request new features, please use the Issue Tracker. If you use the programs in this repository in your work, please send an email to cammaant [at] fel.cvut.cz - we will collect them and put up a list of outputs.