CPpackage

A software tool for performing DFT-Chemical Pressure analysis using abinit.

Installation

Provided you have an SSH key to clone the repo, just run these commands: git clone git@github.com:dcfredrickson/CPpackage cd CPpackage make cd bin This wil clone the repo into your current directory, change to it, run the makefile (which automatically compiles everything), and changes directories again to get you to the binaries. You can then copy the binaries to any directory in your $PATH (/usr/local/bin, for instance).

You can run git pull in the repo to get any future updates to CPpackage.

Dependencies

Compilation

The GNU Scientific Library and libxc are required for compiling CPpackage.

Running calculations

Both CPpackage and the nonlocal programs take outputs from abinit version 7.10.5. The method requires the use of HGH (Hartwigsen-Goedecker-Hutter) norm-conserving pseudopotentials, which are available here. The package currently supports the LDA and PBE exchange-correlation functionals.

Atomic core profiles required as part of the Hirshfeld-inspired scheme may be generated with APE (Atomic Pseudopotentials Engine).

Citations and more information

If you use CPpackage in your research, you can cite the following papers: 1. Sanders, K. M.; Van Buskirk, J. S.; Hilleke, K. P.; Fredrickson, D. C. Self-Consistent Chemical Pressure Analysis: Resolving Atomic Packing Effects through the Iterative Partitioning of Space and Energy. J. Chem. Theory. Comput., ASAP, DOI: https://doi.org/10.1021/acs.jctc.3c00368.

1. Lu, E.; Van Buskirk, J. S.; Cheng, J.; Fredrickson, D. C. Tutorial on Chemical Pressure Analysis: How Atomic Packing Drives Laves/Zintl Intergrowth in K3Au5Tl. Crystals 2021, 11 (8), 906. https://doi.org/10.3390/cryst11080906.

2. Berns, V. M.; Engelkemier, J.; Guo, Y.; Kilduff, B. J.; Fredrickson, D. C. Progress in Visualizing Atomic Size Effects with DFT-Chemical Pressure Analysis: From Isolated Atoms to Trends in AB5 Intermetallics. J. Chem. Theory Comput. 2014, 10 (8), 3380–3392. https://doi.org/10.1021/ct500246b.

3. Engelkemier, J.; Berns, V. M.; Fredrickson, D. C. First-Principles Elucidation of Atomic Size Effects Using DFT-Chemical Pressure Analysis: Origins of Ca36Sn23’s Long-Period Superstructure. J. Chem. Theory Comput. 2013, 9 (7), 3170–3180. https://doi.org/10.1021/ct400274f.

4. Fredrickson, D. C. DFT-Chemical Pressure Analysis: Visualizing the Role of Atomic Size in Shaping the Structures of Inorganic Materials. J. Am. Chem. Soc. 2012, 134 (13), 5991–5999. https://doi.org/10.1021/ja300685j.