Release History

Release Notes

Details of Minor Changes

Followings are history of fixed bugs and changes of models/inputs/outputs after releasing v.2.0.0. (not complete list currently)

Fixed bugs

(Fixed in v.2.1.0)

  • Non-local term of the transition moment printed by the option of "yn_out_tm=y" has been fixed (just printing issue).

  • Parallelization for orbitals for calculation of transition moment by "yn_out_tm=y" has been suported

  • Bug of the segmentation fault occurred by "yn_ffte=y" with parallelization for orbitals using isolated system has been fixed.

  • Reading of CIF file format for symmetry option has been improved.

  • Combination of non-uniform user-defined k-points and symmetry option has been supported.

(Fixed in v.2.0.2)

  • Small noise on the total energy in TDDFT calculation (that is seen with weak pulse around e.g. I=1d9 W/cm2) has been removed.

  • The printed absolute values of electron density in cube format has been fixed..

  • Printing of the external field in TDDFT calculation of the isolated system has a bug in v.2.0.0 and v.2.0.1. It has been fixed in v.2.0.2.

  • The file reading option of the external electric field in TDDFT calculation ("file_input1" in &emfield) has been fixed.

  • Invalid occupation number printed in file for projection option with non-uniform k-points has been fixed.

(Fixed in v.2.0.0)

  • The imaginary part of wavefunction was not printed in cube format until v.1.2.1

(Fixed in v.?.?.?)

  • Abnormal calculation that sometimes happens if zero value is included in the atomic coordinate in the input with "A_eV_fs" has been fiexd.

Changes of models/inputs/outputs


  • Input variables for Spin-orbit coupling are added

    • "yn_spinorbit"

    • "spin = noncollinear"

    • "out_magnetization_step"

  • New options for calculation of dielectric function and conductivity based on transition moments at the end of the GS calculation is added. The related input variables are

    • "yn_out_gs_sgm_eps"

    • "out_gs_sgm_eps_mu_nu"

    • "out_gs_sgm_eps_width"


  • The definition of the total energy of the periodic system printed in TDDFT calculation has changed: The electric field energy is included until v.2.0.1. It has not been included from v.2.0.2.

  • The directory names generated by "method_wf_distributor=slice" option have changed from v.2.0.2.