Release History

Release Notes

Details of Minor Changes

The following is the history of fixed bugs and changes in models/inputs/outputs after releasing v.2.0.0. (not complete list currently)

Fixed bugs

(Fixed in v.2.2.1)

  • The OpenACC mode by newer versions of Nvidia HPC SDK was not supported.
  • GNU Compiler Collection (GCC) was not supported.
  • The sign of the polarizability in isolated systems (yn_periodic=n) was wrong.
  • The definition of the excitation energy for the frozen Hamiltonian calculation (yn_fix_func=y) was wrong.
  • File output of the atomic force for the multiscale mode (e.g. theory=multi_scale_maxwell_tddft and yn_out_rvf_rt=y) was wrong.
  • File output of sysname_rt.data for very large systems was wrong.
  • An array allocation for the projection_option mode was wrong.
  • An array allocation for spin-noncollinear isolated systems (yn_periodic=n and spin=noncollinear) was wrong.

(Fixed in v.2.2.0)

  • For the incident pulse for isolated systems (yn_periodic=’n’), the circular polarization was not defined and the CEP for Acos2 envelope was wrong.
  • For spin-unpolarized systems (spin=‘unpolarized’), the initial value of the occupation rate was wrong when the electron number (nelec) is odd.
  • When unit_system=‘A_eV_fs’ is specified, temperature was mistakenly defined in the atomic unit.
  • For isolated systems (yn_periodic=’n’), the multipole expansion for the boundary conditions of the Hartree potential (Poisson equation) was wrong.
  • For periodic systems (yn_periodic=’y’), al_vec[123] for orthogonal cells yielded unintended error.
  • For spin-noncollinear systems (spin=‘noncollinear’), the band-decomposition of the spin magnetization in ***_mag.data files was wrong.

(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 SYSNAME_ovlp.data 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

(v.2.2.1)

  • New input keyword for the preconditioning of CG method for accelerating the DFT computation
    • yn_preconditioning
  • For the spin-noncollinear mode (spin='noncollinear'), some input keywords and output files are changed and added.
    • sysname_rt_spin.data: the output file for the spin magnetization and spin current density.
    • Change the input keyword: out_magnetization_step --> out_rt_spin_step.
    • New input keywords: yn_out_mag_decomposed_rt, yn_out_spin_current_decomposed, yn_out_spin_current_micro.
  • New input keyword to read a .cube file of the initial electron density for accelerating the DFT computation
    • method_init_density='read_dns_cube'

(v.2.2.0)

  • New theory options for SBE and Maxwell-SBE are added.
    • theory = 'sbe'
    • theory = 'maxwell_sbe'
  • Input keywords for the Poisson equation solver are added.
    • method_poisson
    • yn_fftw
  • New TDDFT analysis options are added.
    • yn_fix_func
    • projection_option=‘td’
    • threshold_projection
    • yn_out_intraband_current
    • yn_out_current_decomposed, out_current_decomposed_step
    • yn_out_micro_je, out_micro_je_step

(v.2.1.0)

  • 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"

(v.2.0.2)

  • 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.