Post-processing tool-set for ab-intio calculations obtained with VASP.
Version 4.x of the HIVE-toolbox is the public version of the HIVE-toolbox version 3.x (the development version). The program is called HIVE which stands for Humble Interface for Vasp outputEditing, which traces back to its original purpose. This software was developed part as hobby-project, part as a necessary toolbox for analyzing first-principles results during various scientific projects. During its first incarnation (2005-2009), the HIVE-toolbox consisted simply of the combination of multiple small fortran 95 tools through a common main loop. During a second incarnation (starting end 2009) the functions and subroutines were upgraded to take a more object-like approach (Fortran 2003 classes). At the same time, a doxygen documentation was included. Over the following years the HIVE-toolbox was further extended to include more and more functionality. With the advent of version 4, I aim to make the HIVE-toolbox publicly available,1 while at the same time clean up the code.2
- Just copy the correct executable (Windows or linux-HPC) to a suitable location and add it to the path. (You might want to rename the executable to a more convenient name such as "hive4")
- Place a copy of the license file and the manual file in the folder of your executable.
- Try to run the executable via the commandline (dos-box in windows). If unsuccesful please report the error message via a Bug-report.
This is a command-line program. As such it should be accessed via a terminal under unix-systems and a dos-box under windows. In windows, you can also use the program in your Cygwin installation, again approaching it through a terminal application (e.g., xterm).
If you use the HIVE4-tools in your research, please cite the following work (depending on the tool):
- Phonon partitioning
- "Partitioning the vibrational spectrum: Fingerprinting defects in solids",
Danny E. P. Vanpoucke, Computational Materials Science 181, 109736 (2020).
DOI: [10.1016/j.commatsci.2020.109736](https://dx.doi.org/10.1016/j.commatsci.2020.109736) - NMR spectra
- "UV-Curable Biobased Polyacrylates Based on a Multifunctional 2 Monomer Derived from Furfural",
Jules Stouten, Danny E. P. Vanpoucke, Guy Van Assche, and Katrien V. Bernaerts, Macromolecules 53(4), 1388-1404 (2020).
DOI: [10.1021/acs.macromol.9b02659](https://dx.doi.org/10.1021/acs.macromol.9b02659)
In case you run into problems with the program please consult the following:
- FAQ: problems with installation, running the program, finding information, crashes
- Known Bugs: Although I strive to make the program bug-free, this will be the place to find more information on the status of currently know bugs.
In case you run into a problem not mentioned in either of the above, please inform me via a Bug-report submitted as an issue.
A log of all changes between versions can be found here The list of implemented tools so far:
- Extracting chemical shifts and generating NMR spectra. (cf., paper [1] )
- Calculation of phonons in periodic solids (and molecules)
- Generation of phonon spectra of (point) defects in periodic solids. (cf., paper [2] )
- Hirhfeld-I for periodic materials
For further information please refer to my webpage.
HIVE-tools is freely available for academic usage. As it is in constant development the license is limited to 1 year. This way you always have the most up-to-date version. You are free to use it, but not to distribute (just send the link to this git-repository if you want to share it) or sell it. If you like the HIVE-toolbox enough to use it for your work and use its results in published work, I would be grateful if you cite the relevant publication related to the used tools (cf., build-in manual and specific documentation).
The current version is valid until 31/12/2023.
Stemming from my personal curiosity, I would like to know for which purpose people are interested in using my program. In addition, it as also cool to keep track of how many people are using my program (wouldn't you?). So please drop me a line if you are downloading and using the HIVE-toolbox.3
1 The HIVE-toolbox is free (as in free beer), but not open-source.
2 Note that not a single part of the HIVE-toolbox was developed as subject of a funded scientific project. This has the unfortunate side-effect that too often code is implemented to work for the problem at hand. With the intended cleanup, some of the issues for more general problems will be resolved.
3 In a world of overkill (called GDPR), I assume that by informing me of your usage of the HIVE-toolbox, you grant me the right to keep this information in a list as long as the HIVE-toolbox is available. I promise not to spam you with commercials, nor sell this information for commercial purposes ;-) .
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[1] "UV-Curable Biobased Polyacrylates Based on a Multifunctional 2 Monomer Derived from Furfural",
Jules Stouten, Danny E. P. Vanpoucke, Guy Van Assche, and Katrien V. Bernaerts, Macromolecules 53(4), 1388-1404 (2020).
DOI: 10.1021/acs.macromol.9b02659 -
[2] "Partitioning the vibrational spectrum: Fingerprinting defects in solids",
Danny E. P. Vanpoucke, Computational Materials Science 181, 109736 (2020).
DOI: 10.1016/j.commatsci.2020.109736