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xTAPP

  • Openness:3 ★★★
  • Document quality:0 ☆☆☆

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.

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

I performed DFT simulations by using xTAPP(170619-3) on MateriApps LIVE!.

Preparation:

  • See Wiki of MaterApps LIVE! to learn about details on how to use MateriApps LIVE! .
  • The pseudo-potential files for xTAPP are in the directory “/usr/share/xtapp/pseudo-potential/” on MaterialApps LIVE!.
  • Use the execution test data, xtapp-check.tgz, from the official xTAPP site.

Run xTAPP!:

  • Get the execution test data, xtapp-check.tgz.
    $ wget http://xtapp.cp.is.s.u-tokyo.ac.jp/misc/xtapp-check.tgz
  • Extract the executable files and change to the directory where they were created.
    $ tar zxvf xtapp-check.tgz
    $ cd xtapp-check
  • In this directory, execute si-check.
    $ cd si-check
  • Run inipot and cgmrpt (see the script si.sh).
    $ sh si.sh
  • The output silicon band diagram, si.band, is displayed using the visualization tool TAPIOCA. 

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