TB-LMTO

What we want to achieve

This project started as a joint effort of the Norquist and Schrier groups at Haverford College to
perform TB-LMTO-ASA calculations of the Electron Localization Function (ELF) following the description in
(Stoltzfus et al., Inorg. Chem. 2007). This wiki was initially created as a way of organizing student tutorials and documentation on this work.

Since then, this work has expanded to include planewave pseudopotential DFT calculations, semiempirical tight-binding, Hirshfeld-I calculations, and many other things.

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Documentation

TB-LMTO documentation (html) (includes ELF) (pdf version)
COHP documentation (pdf)
Yaehmop documentation (pdf)
Crystal09 tutorial (html)
Pseudopotentials for use with Crystal09 (html)
AbInit documentation (html)
VASP documentation (html and pdf)

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Useful technical things

Installation path on h205: "/packages/lmto/lmt047"

Unix Tricks
How to run abinit on NERSC
How to run abinit on XSEDE PSC Blacklight

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Tutorial

Unix tutorial

Beginning Computations On Nersc

Getting started (with TB-LMTO-ASA)

NiSe2 Tutorial (for TB-LMTO-ASA)

How to make ELF plots of molecules with Gaussian

How to integrate charge densities

Finding the ELF maximum

Surface area calculations

Using VESTA

Getting started with Crystal09

Getting started with Abinit

Hirschfeld-I analysis

Quick and dirty optimizations with PM6

Getting Started With VASP

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Science projects/results

SnWO4 Structure - ELF Plot Replication

Original Calculations - x0494

Original Calculations - mz315

Original Calculations - LAQNOH

Original Calculations - mz10-083

Original Calculations - mz10-084

Original Calculations - mz10-133

Original Calculations - LAQNIB

Original Calculations - YVTeO1

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Other Links

Anna's Notebook

Sam's Notebook

Matt's Notebook

Jacob's Notebook

Troubleshooting

Notes on DataExplorer

Calculation process summary (for TB-LMTO-ASA)

References

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Papers resulting from this work

1. K. B. Chang*, D. J. Hubbard*, M. Zeller, J. Schrier, and A. J. Norquist, "The Role of Stereoactive Lone Pairs in Templated Vanadium Tellurite Charge Density Matching" Inorg. Chem. 49, 5167 (2010)
2. E. C. Glor*, S. M. Blau*, J. Yeon, M. Zeller, P. S. Halasyamani, J. Schrier, A. J. Norquist, "[R-C₇H₁₆N₂][V₂Te₂O₁₀] and [S-C₇H₁₆N₂][V₂Te₂O₁₀]; new polar templated vanadium tellurite enantiomers" J. Solid State Chem. 184, 1445-1450 (2011)
3. J. H. Olshansky*, S. M. Blau*, M. Zeller, J. Schrier, A. J. Norquist, "Understanding an order-disorder phase transition in ionothermally synthesized gallium phosphates" Cryst. Growth Des. 11, 3065-3071 (2011).
4. M. D. Smith*, S. M. Blau*, K. B. Chang*, Matthias Zeller, J. Schrier, A. J. Norquist, "Beyond Charge Density Matching: The Role of C–H···O Interactions in the Formation of Templated Vanadium Tellurites" Cryst. Growth Des. 11, 4213-4219 (2011).