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...

CIF2Cell is a tool to generate the geometrical setup for various electronic structure codes from a CIF (Crystallographic Information Framework) file. 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...

MUSE is short for Multi-algorithm-collaborative Universal Structure-prediction Environment, which was developed for easy use in structure prediction of materials under ambient or extreme conditions, such as high pressure. It was written in Python and organically combined the multi algorithms including the evolutionary algorithm, the simulated annealing algorithm and the basin hopping algorithm to collaboratively search the global energy minimum of materials with the fixed stoichiometry....

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.

"To make a good espresso you need a great moka" Moka is a modeling tool for atomic simulations, specifically studied to be compatible with Quantum Espresso, a open-source DFT code.