Search Results for "quantum espresso"

ALAMODE is designed for analyzing lattice anharmonicity and lattice thermal conductivity of solids. By using an external DFT package such as VASP and Quantum ESPRESSO, you can extract harmonic and anharmonic force constants straightforwardly with ALAMODE. Using the anharmonic force constants, you can also calculate lattice thermal conductivity from first principles. For more information about ALAMODE, please visit the following webpages: Documentation : http://alamode.readthedocs.io/en/latest/ git repository : https://github.com/ttadano/alamode

...The program currently supports output for a number of popular electronic structure programs, including ABINIT, ASE, CASTEP, CP2K, CPMD, CRYSTAL09, Elk, EMTO, Exciting, Fleur, FHI-aims, Hutsepot, MOPAC, Quantum Espresso, RSPt, Siesta, SPR-KKR, VASP. Also exports some related formats like .coo, .cfg and .xyz-files. The program has been published in Computer Physics Communications 182 (2011) 1183–1186. Please cite generously.

This application can produce input files of various applications for density functional theory (DFT) calculations via user-friendly parameter adjustment using three-dimensional computer graphics (3DCG) and graphical user interfaces (GUI). Input-file conversion between different applications is also possible. Now C-Tools supports the three file formats for DFT codes, xTAPP, OpenMX, RSDFT, VASP and Quantum ESPRESSO(PWscf).

A mechanical coupled QM/MM approach developed in C++. The current software is compatible with VASP, TB, Xmd, Paradyn, LAMMPS and Quantum Espresso.