xTAPP — English
You are here: Home Application List xTAPP

xTAPP

Level of openness:3 ★★★ Document quality:2 ★★☆ [pickup app]  xTAPP is a first-principles plane-wave pseudo-potential code. It computes band structure and electronic states with high precision for a wide range of materials including metals, oxide surfaces, solid interfaces, and so forth. It has support tools and visualization of output and input, is available as a massively parallel computer using OpenMP, MPI, and GPGPU.

Developers

Yoshihide Yoshimoto (Graduate School of Information Science and Technology, University of Tokyo),
Jun Yamauchi (School of Science and Technology, Keio University),
Kanako Yoshizawa (The Institute for Solid State Physics, The University of Tokyo)

The application’s greatest appeal

Good parallelization efficiency through the use of OpenMP, MPI, and GPU. Hybrid functional supports GPGPU. A GUI-based input and output support tool (TAPIOCA) can be used. Visualization is done using OpenDX. Japanese user manual is available.

Target substance/model

Atomic and molecular systems; solids (metals, semiconductors, oxides, surfaces, and interfaces)

Methodology

Density functional theory methods (LDA, LSDA, GGA, hybrid), ultra-soft pseudo potential method and plane wave basis, diagonalization of repeated wave functions, ESM method (by Otani and Sugino), and maximally localized Wannier functions.

Physical quantities that can be calculated

Total energy, eigenenergy, charge density distribution, spin polarization distribution, wave function, force acting on atoms, stress on cells, projected DOS, band dispersion, STM image, stable structure (atomic position and lattice constant), molecular dynamics, spontaneous electric polarization, spin orbit coupling, and non collinear magnetism.

License

GPL version 3

Application execution environment

Requires Fortran90 (e.g., intel Fortran) and MPI (e.g., OpenMPI)

Tested in UNIX systems

Use of OpenMP is recommended

LAPACK

Representative publications

J. Yamauchi, M. Tsukada, S. Watanabe, and O. Sugino, Phys. Rev. B 54, 5586 (1996).

O. Sugino and A. Oshiyama, Phys. Rev. Lett. 68, 1858 (1992).

User manual

xTAPP documentation

Parallelization

Parallel computing by MPI and OpenMP is supported. Calculation of hybrid functionals by GPGPU is supported.

Link (Download)

Official site for xTAPP: http://xtapp.cp.is.s.u-tokyo.ac.jp/

Pseudo potential dataset also now available for download

MateriApps Forum

http://ma.cms-initiative.jp/ja/community/materiapps-messageboard/xtapp