xTAPP official web site

1.xTAPP forum in Old MateriApps (backup archive)
2.Download xTAPP
3.Pseudo-potential database
Available in the above download page.

If you have a problem in using xTAPP such as a bug, please give a report to the following e-mail address:


Recent News

2019/11/25: norm conserving pseudo-potentials (semicore version) was released
  • For the use with RESPACK, norm conserving pseudo-potentials for 3d transition metals etc. was released.
  • Please contact me if you want to have one for another element.
2018/4/20: Development version of xTAPP-180420 was released
  • We can rotate the local coordinate for initial wannier functions.
  • We can compute the decomposition of the total energy and total stress for each atoms. An example is shown in doc/example-pt-111-co-atmeng.tex. The definition of the decomposition in xTAPP is shown in doc/formalism.tex.
  • A set of pseudo ion-core charge data required for the decomposition of total energy is released as xTAPP-PS-PBE-ioncore.tgz.
  • The pseudo-potential data(PBE version) for Ga is now with the partial core correction(PCC). The old one without PCC is also included as nopcc version. (xTAPP-PS-PBE-SO-dev.tgz)
  • Several new tools in xTAPP-util-dev-180420
    • data conversion tool to interoperate with RESPACK
    • script for the decomposition of the total energy for each atoms
    • format conversion tool for chage density into the CHGCAR format
2017/6/19: Development version of xTAPP-170619 was released.
  • Arbitrary cell form is supported in the calculation of the maximally localized wannier functions.
  • The inner window is supported in the calculation of the maximally localized mwannier functions.
  • The format of .hmatr file is modified. The .hmatr file is used by the program hmatr2bnd to calculate the band diagram interpolated by the wannier functions. The hmatr2bnd program becomes to locate the real space lattice points for the interpolation in the Wigner Seitz cell.
2017/5/16: Development version of xTAPP-170506-1 was released.
  • Fixed the problem in the output data of Wannier functions in the reciprocal space. This problem also means that the Wannier functions in the real space also had the problem. This miscalculated Wannier functions can be distinguished easily from the normal ones.
2017/5/6: Development version of xTAPP-170506 was released.
  • The problem in the treatment of symmetries for calculations of the non-collinear magnetism was fixed.
  • For calculations of the non-collinear magnetism, we can explicitly specify the time-reversal (spin-reversal) symmetry operation now. We can describe the magnetic space group now.
  • Mistakes to use single precision intrinsic functions in the code was fixed. The test by xTAPP-test set was not produced physically significant differences.
2016/7/15: Development version of xTAPP-160715 and xTAPP-util-160715 was released.
  • rok2dx was revised to function when spin-orbit support is enabled.
  • sym2xti.py was added. This tool converts the symmetry data generated by the symmetry detection function of phonopy. This tool is based on the code by Dr. K. Nakamura in Kyushu Institute of Technology. There is an example of the usage in tutorial.tex.
2016/6/29: Development version of xTAPP-160629 was released.
  • We can compute Wannier functions with spin-orbit and ultrasoft-pseudo-potentials. This also means we can compute spontaneous electric polarization using ultrasoft-pseudo-potential also. We can also use rhombohedral cells in the computation.
2016/6/14: Development version of xTAPP-util-160614 was released.
  • wfk2dx was revised to support spin-orbit interaction.
2016/4/20: Development version of xTAPP-160420 was released.
  • Spin-orbit interaction and non-collinear magnetism are supported.
  • Spin-orbit interaction and non-collinear magnetism are supported in stress calculations.
  • The internal representation of the wave functions are modified. This means that the rounding error will be different.