OpenMX

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OpenMX is a first-principles software based on the pseudo-atomic localized basis functions. It calculates electronic structure rapidly for a wide range of materials including crystals, interfaces, liquids, etc. It speedily provides molecular dynamics simulation and structural optimization of large-scale systems and also implements a hybrid parallelism. It is able to deal with non-collinear magnetism and non-equilibrium Green’s function calculations for electrical conductions.

Experience of OpenMX simulations on MateriApps LIVE!（2019.7.11）
Last Update:2021/12/09

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MateriApps Development Team

I introduce how to use OpenMX3.8 on MateriApps LIVE!.

Preparation：

See Wiki of MaterApps LIVE! for details on how to use MateriApps LIVE! .
VPS and PAO (pseudo potential and basis in simulations) are in the directory “/usr/share/openmx/DFT_DATA13” on MaterialApps LIVE!. If you want to use these files, please insert the line “DATA.PATH /usr/share/openmx/DFT_DATA13” in the input file.
The calculation is performed using a sample input (work/Methane.dat) in OpenMX 3.8 source code package. The same input file exists in /usr/share/openmx/work/Methane.dat in MateriApps LIVE!.

Example：

Run the sample input file Methane.dat (methane CH4).
$ openmx Methane.dat
The total electron density, met.tden.cube, is displayed using the visualization tool VESTA.
$ vesta met.tden.cube