List of all input keywords

&calculation

  • theory (character, 0d/3d)
    Choice of Calculation theories. 'TDDFT' and 'Maxwell' can be chosen. Default is 'TDDFT'.
  • calc_mode (character, 0d/3d)
    Choice of Calculation modes. 'GS' and 'RT' can be chosen. If &system/iperiodic=3, 'GS_RT' can be chosen.
  • use_ms_maxwell (character, 3d)
    Enable('y')/disable('n') Multi-scale Maxwell-Kohn-Sham coupling. Default is 'n'
  • use_force (character, 0d)
    Enable('y')/disable('n') force calculation. Default is 'n'.
  • (Trial) use_adiabatic_md (character, 3d)
    Enable('y')/disable('n'). Adiabatic ground-state molecular dynamics option. Default is 'n'.
  • (Trial) use_ehrenfest_md (character, 0d/3d)
    Enable('y')/disable('n'). Ehrenfest molecular dynamics option. Default is 'n'.
  • (Trial) use_geometry_opt (character, 0d/3d)
    Enable('y')/disable('n'). Geometry optimization option. Default is 'n'.

&control

  • sysname (character, 0d/3d)
    Name of calculation. This is used for a prefix of output files. Default is default.
  • directory (character, 0d/3d)
    Name of a default directory, where the basic results will be written down. Default is the current directoy, ./.
  • (Trial) restart_option (character, 3d)
    Flag for restart, 'new' or 'restart'. 'new' is default.
  • (Trial) backup_frequency (integer, 3d)
    Frequency of backup during the time-propagation. If 0 is set, the backup is not performed. Default is 0.
  • (Trial) time_shutdown (real(8), 3d)
    Timer for automatic shutdown. The unit is always second. If negative time is chosen, the automatic shutdown is not performed. Default is -1 sec.
  • (Trial) dump_filename (character, 3d)
    Name of a filename for the restart calculation.
  • (Trial) read_gs_wfn_k (character, 3d)
    Read ground state wave function as initial guess (from pre-calculated "gs_wfn_k" directory printed by calc_mode=GS) if this option is y. The option is available for restart of ground state SCF calculation, geometrical optimization, etc. But the data is automatically read when "calc_mode=RT". Default is n.
  • (Trial) write_gs_wfn_k (character, 3d)
    Write ground state wave function into "gs_wfn_k" directory if this option is y, which is usually used for calc_mode=GS_RT calculation. (But the data is always printed in the case of calc_mode=GS calculation.) Default is n.
  • (Trial) modify_gs_wfn_k (character, 3d)
    Option to modify initial guess wave function (in the pre-calculated "gs_wfn_k" directory) used in combination with read_gs_wfn_k = y. If copy_1stk_to_all is set, the first k-point data file, wfn_gs_k0000001.wfn (supposed to be obtained by gamma-point calculation), is copied to all other points. Default is n.
  • (Trial) read_rt_wfn_k (character, 3d)
    Read RT wave function (from pre-calculated "rt_wfn_k" directory printed by calc_mode=RT or calc_mode=GS_RT with option of write_rt_wfn_k=y) if this is y. This is used for restart in combination with calc_mode=RT (if use_ehrenfest_md=y, coordinates and velocities of atoms for restart must be included, too), then, "gs_wfn_k" directory is also necessary (even though this is actually not used if any analysis options are specified (but used for some analysis options)). Note that, currently, field is taken over after restarting only if ae_shape1=AcosX type is used. Default is n.
  • (Trial) write_rt_wfn_k (character, 3d)
    Write RT wave function at the last time step into "rt_wfn_k" directory if this is y. (if use_ehrenfest_md=y, coordinates and velocities of atoms are also printed.) Default is n.
  • (Trial) read_gs_wfn_k_ms (character, 3d)
    Read ground state wave function at each macro-grid point as initial state for multiscale calculation. This should be used together with use_ms_maxwell='y', calc_mode='RT' and set_ini_coor_vel='y'. The ground state wave function data ('gs_wfn_k') must be pre-calculated for each macro-grid point (configuration or atomic coordinate can be different from macro-grid point to macro-grid point) and be put into the specific directories: directory/multiscale/MXXXXXX/ where XXXXXX is the index number of the macro-grid point of the material region usually starting from '000001' up to the number of macro-grid point ('ini_coor_vel.dat' used by the option set_ini_coor_vel must be put in the same place). Default is n.
  • (Trial) read_rt_wfn_k_ms (character, 3d)
    Read RT wave function and field information as initial state in multiscale calculation. These are the printed data at the last time step in the previous calculation generated by using write_rt_wfn_k_ms='y'. If you give incident pulse from input file option, the field is added. Default is n.
  • (Trial) write_rt_wfn_k_ms (character, 3d)
    Write RT wave function and field information at the last step in multiscale calculation. It is used for restarting by using read_rt_wfn_k_ms='y'. Default is n.

&units

  • unit_system (character, 0d/3d)
    Unit for input variables. If 'au' or 'a.u.', atomic unit system is used. If 'A_eV_fs', Angstrom-eV-fs unit system is used.

&parallel

  • (Trial) domain_parallel (character, 3d)

    If specified domain_parallel='y' and &system/iperiodic=3, program codes for domain parallel version run in periodic system calculations.

  • nproc_k/nproc_ob/nproc_domain(3)/nproc_domain_s(3) (integer, 0d)

    Followings are explanation of each variable.

    • nproc_k: Number of MPI parallelization for orbitals that related to the wavefunction calculation.

    • nproc_ob: Number of MPI parallelization for orbitals that related to the wavefunction calculation.

    • nproc_domain(3)': Number of MPI parallelization for each direction in real-space that related to the wavefunction calculation.

    • nproc_domain_s(3)': Number of MPI parallelization for each direction in real-space that related to the electron density calculation.

      Defaults are 0 for nproc_k/nproc_ob and (0/0/0) for nproc_domain/nproc_domain_s. If users use the defaults, automatic proccess assignment is done. Users can also specify nproc_k, nproc_ob, nproc_domain, and nproc_domain_s manually. In that case, nproc_k must be set to 1 for isolated system calculations. In addition, followings must be satisfied.

    • nproc_k * nproc_ob * nproc_domain(1) * nproc_domain(2) * nproc_domain(3) = total number of processors

    • nproc_domain_s(1) * nproc_domain_s(2) * nproc_domain_s(3) = total number of processors

    • nproc_domain_s(1) is a multiple of nproc_domain(1)

    • nproc_domain_s(2) is a multiple of nproc_domain(2)

    • nproc_domain_s(3) is a multiple of nproc_domain(3)

  • num_datafiles_in/num_datafiles_out (integer, 0d)

    Number of input/output files for wavefunction. Defaults are 1. If num_datafiles_in/num_datafiles_out are 1, wave functions are read from/ written in a regular intermediate file. If num_datafiles_in/num_datafiles_out are larger than or equal to 2, the wave functions are read from/ written in separated intermediate data files, and number of files are equal to num_datafiles_in/num_datafiles_out. These variables must be equal to nth power of 2. (n: 0 or positive integer)

&system

  • iperiodic (integer, 0d/3d)
    Dimension for periodic boundary condition. 0 is for isolated systems, and 3 is for solids. Default is 0.
  • ispin (integer, 0d)
    Variable for classification of closed shell systems and open shell systems. 0 is for closed shell systems, and 1 is for open shell systems. Default is 0
  • al(3) (real(8), 0d/3d)
    Lattice constants. Unit of the length can be chosen by &units/unit_system.
  • isym (integer, 3d)
    Number of symmetries that can be used for reduction of k-points. Default is 0.
  • crystal_structure (character, 3d)
    Name of symmetry that can be used for the reduction of # of k-points. Default is 'none'.
  • nstate (integer, 0d/3d)
    Number of states/bands.
  • nstate_spin(2) (integer, 0d)
    Number of states/bands can be specified independently by nstate_spin(1)/nstate_spin(2). This option is incompatible with nstate
  • nelec (integer, 0d/3d)
    Number of valence electrons.
  • nelec_spin(2) (integer, 0d)
    Number of up/down-spin electrons can be specified independently by nelec_spin(1)/nelec_spin(2). This option is incompatible with nelec
  • temperature (real(8), 3d)
    Temperature of electrons. When you calculate a system of zero band-gap energy like metals, zero or positive number of the temperature should be given. Unit of the energy can be chosen &units/unit_system. Default is -1.0 (this is for system which has a band gap energy).
  • (Trial) temperature_k (real(8), 0d)
    Temperature of electrons [K]. Default is -1.d0.
  • nelem (integer, 0d/3d)
    Number of elements that will be used in calculations.
  • natom (integer, 0d/3d)
    Number of atoms in a calculation cell.
  • (Trial) file_atom_red_coor (character, 3d)
    File name of atomic positions. In this file, the atomic coordinates can be written in reduced coordinates. This option is incompatible with &system/file_atom_coor, &atomic_coor, and &atomic_red_coor.
  • (Trial) file_atom_coor (character, 0d)
    File name of atomic positions. In this file, the atomic coordinates can be written in Cartesian cooridnates. The unit of the length can be chosen by &units/unit_system. This option is incompatible with &system/file_atom_red_coor, &atomic_coor, and &atomic_red_coor.

&atomic_red_coor

In &atomic_red_coor, positions of atoms can be written in reduced coordinates as follows:

'Si' 0.00 0.00 0.00 1
'Si' 0.25 0.25 0.25 1
...

Here, the information of atoms is ordered in row. For example, the first row gives the information of the first atom. The number of rows must be equal to &system/natom. The first coloum can be any caracters and does not affect calculations. The second, third and fourth columns are reduced coordinates for the first, second and third directions, respectively. The fifth column is a serial number of the atom spieces, which is used in &pseudo. This option is incompatible with &system/file_atom_red_coor, &system/file_atom_coor, and &atomic_coor.

&atomic_coor

In &atomic_coor, positions of atoms can be written in Cartesian coordinates. The structure is same as &atomic_red_coor. The unit of the length can be chosen by &units/unit_length. This option is incompatible with &system/file_atom_red_coor, &system/file_atom_coor, and &atomic_red_coor.

&pseudo

Input for psudopotentials. Size of array (:) is equal to &system/nelem.

  • pseudo_file(:) (character, 0d/3d)
    Name of pseudopotential files.
  • lmax_ps(:) (integer, 0d/3d)
    Maximum angular momentum of pseudopotential projectors.
  • lloc_ps(:) (integer, 0d/3d)
    Angular momentum of pseudopotential that will be treated as local.
  • izatom(:) (integer, 0d/3d)
    Atomic number.
  • (Trial) psmask_option(:) (character, 0d/3d)
    Enable('y')/disable('n') Fourier filtering for pseudopotentials. Default is 'n'.
  • (Trial) alpha_mask(:) (real(8), 0d/3d)
    Parameter for the Fourier filtering for pseudopotential. Default is '0.8'.
  • (Trial) gamma_mask(:) (real(8), 0d/3d)
    Parameter for the Fourier filtering for pseudopotential. Default is '1.8'.
  • (Trial) eta_mask(:) Real(8)); 0d/3d)
    Parameter for the Fourier filtering for pseudopotential. Default is '15.0'.

&functional

  • xc (character, 0d/3d)

    Exchange-correlation functionals. At present version, the functional 'PZ', 'PZM' and 'TBmBJ' is available for both 0d/3d calculations, and the functionals 'TPSS' and 'VS98' are available for 3d calculations.

    • 'PZ': Perdew-Zunger LDA :Phys. Rev. B 23, 5048 (1981).
    • 'PZM': Perdew-Zunger LDA with modification to improve sooth connection between high density form and low density one. :J. P. Perdew and Alex Zunger, Phys. Rev. B 23, 5048 (1981).
    • 'TBmBJ': Tran-Blaha meta-GGA exchange with Perdew-Wang correlation. :Fabien Tran and Peter Blaha, Phys. Rev. Lett. 102, 226401 (2008). John P. Perdew and Yue Wang, Phys. Rev. B 45, 13244 (1992).
    • 'TPSS': Tao, Perdew, Staroverov and Scuseria meta-GGA exchange correlation. :J. Tao, J. P. Perdew, V. N. Staroverov, and G. E. Scuseria, Phys. Rev. Lett. 91, 146401 (2003).
    • 'VS98': van Voorhis and Scuseria exchange with Perdew-Wang correlation: T. Van Voorhis and G. E. Scuseria, J. Chem. Phys. 109, 400 (1998).
  • alibxc, alibx, alibc (character, 0d/3d)

    By specifying alibxc, the functionals prepared in libxc package are available. They can be set indivisually by specifying alibx and alibc. To use libxc libraries, --with-libxc option must be added in excecuting configure. The available option of the exchange-correlation functionals are listed in the LibXC website. [See http://www.tddft.org/programs/libxc/functionals/]

  • cval (real(8), 3d)

    Mixing parameter in Tran-Blaha meta-GGA exchange potential. If cval is set to a minus value, the mixing-parameter computed by the formula in the original paper [Phys. Rev. Lett. 102, 226401 (2008)]. Default is estimated from

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    .

  • (Trial) no_update_func character(1); 3d)

    Option not to update functional (or Hamiltonian) in RT calculation, i.e., keep ground state Hamiltonian during time-evolution. Default is 'n'.

&rgrid

  • dl(3) (real(8), 0d/3d)
    Spacing of real-space grids. Unit of length can be chosen by &units/unit_system. This valiable cannot be set with &rgrid/num_rgrid simultaneously. If &system/iperiodic is set to 3, the actual grid spacing is automatically refined in calculations so that the size of the simulation box &system/al(3) becomes divisible by the spacing.
  • num_rgrid(3) (integer, 3d)
    Number of real-space grids. This valiable cannot be set with &rgrid/dl simultaneously.

&kgrid

  • num_kgrid(3) (integer, 3d)
    Number of k-points (grid points of k-vector) discretizing the Brillouin zone. Each component must be even.
  • file_kw (character, 3d)
    Name of a file for flexible k-point sampling. This file will be read if num_kgrid is smaller than 1.

&tgrid

  • nt (integer, 0d/3d)
    Number of total time steps for real-time propagation.
  • dt (real(8), 0d/3d)
    Time step. Unit of time can be chosen by &units/unit_system.

&propagation

  • propagator (character, 3d)
    Choice of Propagator. middlepoint is an propagator with the Hamiltoinan at midpoint of two-times. etrs is enforced time-reversal symmetry propagator. [M.A.L. Marques, A. Castro, G.F. Bertsch, and A. Rubio, Comput. Phys. Commun., 151 60 (2003)]. Default is middlepoint.
  • (Trial) n_hamil (integer, 0d)
    Order of Taylor expansion of a propagation operator. Default is 4.

&scf

  • nscf (integer, 0d/3d)

    Number of maximum scf cycle.

  • amin_routine (character, 0d)

    Minimization routine for the ground state calculation. 'cg', 'diis', and 'cg-diis' can be chosen. Default is 'cg'.

  • ncg (integer, 0d/3d)

    Number of interation of Conjugate-Gradient method for each scf-cycle. Default is 5.

  • amixing (character, 0d)

    Methods for density/potential mixing for scf cycle. simple and broyden can be chosen. Default is broyden.

  • rmixrate (real(8), 0d)

    Mixing ratio for simple mixing. Default is 0.5.

  • nmemory_mb (integer, 0d/3d)

    Number of stored densities at previous scf-cycles for the modified-Broyden method. Default is 8. If &system/iperiodic is 0, nmemory_mb must be less than 21.

  • alpha_mb (real(8), 0d/3d)

    Parameter of the modified-Broyden method. Default is 0.75.

  • (Trial) fsset_option (character, 3d)

    Probably, we should remove this function since we can replace it with occupaion smoothing with temperature.

  • (Trial) nfsset_start (integer, 3d)

    Probably, we should remove this function since we can replace it with occupaion smoothing with temperature.

  • (Trial) nfsset_every (integer, 3d)

    Probably, we should remove this function since we can replace it with occupaion smoothing with temperature.

  • subspace_diagonalization (character, 0d)

    Enable('y')/disable('n') subspace diagonalization during scf cycle.

  • convergence (character, 0d/3d)

    Choice of quantity that is used for convergence check in a scf calculation. Default is 'rho_dne'.

    • 'rho_dne': Convergence is checked by sum_ix|rho(ix,iter)-rho(ix,iter-1)|dx/N, where iter is an iteration number of the scf calculation and N is &system/nelec, the number of the valence electrons.

    For isolated systems, the followings can also be chosen.

    • 'norm_rho': Convergence is checked by the square of the norm of difference of density, ||rho_iter(ix)-rho_iter-1(ix)||2=sum_ix|rho(ix,iter)-rho(ix,iter-1)|2.
    • 'norm_rho_dng': Convergence is checked by ||rho_iter(ix)-rho_iter-1(ix)||2/(number of grids). "dng" means "devided by number of grids".
    • 'norm_pot': Convergence is checked by ||Vlocal_iter(ix)-Vlocal_iter-1(ix)||2, where Vlocal is Vh + Vxc + Vps_local.
    • 'pot_dng': Convergence is checked by ||Vlocal_iter(ix)-Vlocal_iter-1(ix)||2/(number of grids).
  • threshold (real(8), 0d/3d)

    Threshold for convergence check that is used when 'rho_dne' is specified. Default is 1d-17.

  • threshold_norm_rho (real(8), 0d)

    Threshold for convergence check that is used when either 'norm_rho' or 'norm_rho_dng' is specified. threshold_norm_rho must be set when either 'norm_rho' or 'norm_rho_dng' is specified. Default is -1d0 a.u. (1 a.u.= 45.54 A-6)

  • threshold_norm_pot (real(8), 0d)

    Threshold for convergence check that is used when either 'norm_pot' or 'norm_pot_dng' is specified. threshold_norm_pot must be set when either 'norm_pot' or 'norm_pot_dng' is specified. Default is -1d0 a.u. (1 a.u.= 33.72x104A-6eV2)

  • omp_loop (character, 3d)

    Loop for OpenMP parallelization in the ground state SCF if periodic boundary system is used.

    • k: parallelization for k-point loop (Default).
    • b: parallelization mainly for band orbital loop (sometimes space grid loop too). This works efficiently if the number of k-point treated in each node is small (e.x. the case of single k-point for each node)
  • (Trial) skip_gsortho (character, 3d)

    Flag to skip Gram-Schmidt orthogonalization in CG loop if periodic boundary system is used. If this is skipped the more iteration number is necessary to get convergence but each iteration step gets faster. If omp_loop=b, this flag is always applied. Default is n

  • (Trial) ngeometry_opt (integer, 0d)

    Number of iteration of geometry optimization.

&emfield

  • trans_longi (character, 3d)

    Geometry of solid-state calculations. Transverse 'tr' and longitudinal 'lo' can be chosen. Default is 'tr'.

  • ae_shape1/ae_shape2 (character, 0d/3d)

    Shape of the first/second pulse.

    • 'impulse': Impulsive fields.

    • 'Acos2': Envelope of cos2for a vector potential.

    • 'Ecos2': Envelope of cos2for a scalar potential.

      If &system/iperiodic is 3, following can be also chosen,

    • 'Acos3', 'Acos4', 'Acos6', and 'Acos8': Envelopes of cos3,cos4, cos6, and cos8for vector potentials.

    • (Trial) 'Esin2sin', 'Asin2cos', 'Asin2cw', 'input', and 'none' can be also chosen.

  • e_impulse (real(8), 0d/3d)

    Momentum of impulsive perturbation. This valiable has the dimention of momentum, energy*time/length. Default value is 1d-2 a.u.

  • amplitude1/amplitude2 (real(8), 0d/3d)

    Maximum amplitude of electric fields for the first/second pulse. This valiable has the dimension of electric field, energy/(length*charge). This valiable cannot be set with &emfield/rlaser_int_wcm2_1 (rlaser_int_wcm2_2) simultaneously.

  • rlaser_int_wcm2_1/rlaser_int_wcm2_2 (real(8), 0d/3d)

    Peak laser intensity (W/cm2) of the first/second pulse. This valiable cannot be set with &emfield/amplitude1 (amplitude2) simultaneously.

  • pulse_tw1/pulse_tw2 (real(8), 0d/3d)

    Duration of the first/second pulse. Unit of time can be chosend by &units/unit_time.

  • omega1/omega2 (real(8), 0d/3d)

    Mean photon energy (average frequency multiplied by the Planck constant) of the first/second pulse. Unit of energy can be chosend by &units/unit_energy.

  • epdir_re1(3)/epdir_re2(3) (real(8), 0d/3d)

    Real part of polarization vector for the first/second pulse.

  • epdir_im1(3)/epdir_im2(3) (real(8), 0d/3d)

    Imaginary part of polarization vector for the first/second pulse.

  • phi_cep1/phi_cep2 (real(8), 0d/3d)

    Carrier emvelope phase of the first/second pulse. Default is 0d0/0d0.

  • t1_delay (real(8), 3d)

    Time-delay of the first pulse. Unit of time can be chosen by &units/unit_time. (this is not available for multiscale option). Default is 0d0.

  • t1_t2 (real(8), 0d/3d)

    Time-delay between the first and the second pulses. Unit of time can be chosen by &units/unit_time.

  • quadrupole (character, 0d)

    Quadrupole potential can be employed if quadrupole is set to 'y'. Default is 'n'.

  • quadrupole_pot (character, 0d)

    Form of a quadrupole potential.

  • (Trial) alocal_laser (character, 0d)

    The pulse is applied to a specific domain. Default is 'n'.

  • (Trial) rlaserbound_sta(3)/rlaserbound_end(3) (real(8), 0d)

    The edge of the domain where the pulse is applied. These parameters are effective only when alocal_laser is 'y'. Default is -1d7/1d7 in atomic unit. Unit of length can be chosen by &units/unit_length.

  • nump (integer, 0d)

    Number of radiation sources for optical near fields. Maximum number is 2.

  • vecp(3,2) (real(8), 0d)

    Dipole vectors of the radiation sources for the optical near fields. Unit of length can be chosen by &units/unit_length.

  • coop(3,2) (real(8), 0d)

    Central coordinates of the dipole vectors of the radiation sources. Unit of length can be chosen by &units/unit_length.

  • radp_diele (real(8), 0d)

    Radii of dielectric spheres for the radiation sources. Unit of length can be chosen by &units/unit_length.

&multiscale

  • (Trial) fdtddim (character, 3d)
    Dimension of FDTD calculation for multi-scale Maxwell-Kohn-Sham method. Default value is '1D'.
  • (Trial) twod_shape (character, 3d)
    Boundary condision of the second dimension for FDTD calculation with multi-scale Maxwell-Kohn-Sham method. Default value is 'periodic'.
  • nx_m (integer, 3d)
    Number of macroscopic grid points inside materials for x-direction.
  • (Trial) ny_m/nz_m (integer, 3d)
    Number of macroscopic grid points inside materials for (y/z)-direction.
  • hx_m (real(8), 3d)
    Spacing of macroscopic grid points inside materials for (x)-direction. Unit of length can be chosen by &units/unit_length.
  • (Trial) hy_m/hz_m (real(8), 3d)
    Spacing of macroscopic grid points inside materials for (y/z)-direction. Unit of length can be chosen by &units/unit_length.
  • nxvacl_m/nxvacr_m (integer, 3d)
    Number of macroscopic grid points for vacumm region. nxvacl_m gives the number for negative x-direction in front of material, while nxvacr_m gives the number for positive x-direction behind the material.
  • (Trial) nx_origin_m/ny_origin_m/nz_origin_m (integer, 3d)
    Origin coordinat of the grid points. Default value is '1'.
  • (Trial) set_ini_coor_vel (character, 3d)
    Set initial atomic coordinates and velocities for each macro-grid point. This must be given with specific directories and files: Prepare directory/multiscale/MXXXXXX/ini_coor_vel.dat, where 'XXXXXX' is the index number of the macro-grid point of the material region usually starting from '000001' up to the number of macro-grid point. The format of the file 'ini_coor_vel.dat' is just Rx, Ry, Rz, Vx, Vy, Vz (with space separation) for each atom (i.e. for each line), where the unit of the coordinates, Rx, Ry, Rz, is angstrom or a.u. speficied by unit_system but that of velocities is always a.u.. This option should be used together with read_gs_wfn_k_ms which is the option to read the ground state wave function for each macro-grid point. Default value is 'n'.
  • (Trial) nmacro_write_group (integer, 3d)
    If the number of macroscopic grids are very large, computers can be unstable by writing all information of all macroscopic grid points at the same time. To avoid that, the writings are divided by specifying this option. Writings will be done by each nmacro_write_group macroscopic grid points. (this number must be aliquot part of the total number of macroscopic grid points) Default value is '-1'.
  • (Trial) file_macropoint (character, 3d)
    If file name is specified in the option, the coordinates of the macropoints are set from the file. Default value is ''.

&maxwell

  • al_em(3) (real(8), 0d/3d)
    Size of simulation box in electromagnetic analysis. Unit of the length can be chosen by &units/unit_system.
  • dl_em(3) (real(8), 0d/3d)
    Spacing of real-space grids in electromagnetic analysis. Unit of length can be chosen by &units/unit_system.
  • dt_em(3) (real(8), 0d/3d)
    Time step in electromagnetic analysis. Unit of time can be chosen by &units/unit_system.
  • nt_em (integer, 0d/3d)
    Number of total time steps for real-time propagation in electromagnetic analysis.
  • iboundary(3,2) (integer, 0d/3d)
    Boundary condition in electromagnetic analysis. The first index(1-3 rows) corresponds to x, y, and z axes. The second index(1-2 columns) corresponds to bottom and top of the axes. If &system/iperiodic=0, 0 is absorbing boundary(PML) and 1 is perfect electric conductor(PEC). If &system/iperiodic=3, 0 is periodic boundary and 1 is absorbing boundary(PML). Default is 0.
  • shape_file (character, 0d/3d)
    Name of shape file in electromagnetic analysis. The shape files can be generated by using SALMON utilities (https://salmon-tddft.jp/utilities.html).
  • imedia_num (integer, 0d/3d)
    Number of media in electromagnetic analysis. Default is 0.
  • type_media(:) (character, 0d/3d)
    Type of media in electromagnetic analysis. 'vacuum', 'constant media', 'pec', and 'drude' can be chosen. Default is 'vacuum'. If 'drude' is chosen, linear response calculation can be done by &emfield/ae_shape1 or ae_shape2='impulse'.
  • epsilon(:) (real(8), 0d/3d)
    Relative permittivity of the media in electromagnetic analysis. Default is 1d0.
  • rmu(:) (real(8), 0d/3d)
    Relative permeability of the media in electromagnetic analysis. Default is 1d0.
  • sigma(:) (real(8), 0d/3d)
    Conductivity of the media in electromagnetic analysis. Default is 0d0.
  • omega_p_d(:) (real(8), 0d/3d)
    Plasma frequency of the media for the case of type_media='drude' in electromagnetic analysis. Default is 0d0.
  • gamma_d(:) (real(8), 0d/3d)
    Collision frequency of the media for the case of type_media='drude' in electromagnetic analysis. Default is 0d0.
  • smooth_d (character, 0d/3d)
    Enable('y')/disable('n'). Smoothing of the media for the case of type_media='drude' in electromagnetic analysis. Default is 'n'.
  • weight_d (real(8), 0d/3d)
    Weight of smoothing for the case of type_media='drude' in electromagnetic analysis. Default is '0.5d0'.
  • wave_input (character, 0d/3d)
    If 'source', the incident pulse in electromagnetic analysis is generated by the incident current source. Default is 'none'.
  • ek_dir1(3)/ek_dir2(3) (real(8), 0d/3d)
    Propagation direction of the first/second pulse.
  • source_loc1(3)/source_loc2(3) (real(8), 0d/3d)
    Location of the incident current source of the first/second pulse. Note that the coordinate system ranges from -al_em/2 to al_em/2 for &system/iperiodic=0 while ranges from 0 to al_em for &system/iperiodic=3.
  • iobs_num_em (integer, 0d/3d)
    Number of observation point in electromagnetic analysis. Default is 0. From the obtained results, figure and animation files can be generated by using SALMON utilities (https://salmon-tddft.jp/utilities.html).
  • iobs_samp_em (integer, 0d/3d)
    Sampling time-step of the observation in electromagnetic analysis. Default is 1.
  • obs_loc_em(:,3) (integer, 0d/3d)
    Location of the observation point in electromagnetic analysis. Note that the coordinate system ranges from -al_em/2 to al_em/2 for &system/iperiodic=0 while ranges from 0 to al_em for &system/iperiodic=3.
  • (Trial) wf_em (character, 0d/3d)
    Enable('y')/disable('n'). Applying a window function for linear response calculation when &calculation/theory=Maxwell. Default is 'y'.

&analysis

  • projection_option (character, 3d)

    Methods of projection.

    • 'no': no projection.
    • 'gs': projection to eigenstates of ground-state Hamiltonian.
    • 'rt': projection to eigenstates of instantaneous Hamiltonian.
  • (Trial) projection_decomp (character, 3d)

    If 'atom' combined with projection_option='gs', the number of excited electron is decomposed into each atom (this is printed in SYSname_nex_atom.data). Default is 'n'.

  • out_projection_step (integer, 3d)

    Interval time step of projection analysis if projection_option is not 'no'. Default is 100.

  • nenergy (integer, 0d/3d)

    Number of energy grids for frequency-domain analysis. This parameter is required when 'impulse' is choosen in &emfield/ae_shape1|2.

  • de (real(8), 0d/3d)

    Energy spacing for analysis. Unit of energy can be chosen by &units/unit_energy This parameter is required when 'impulse' is choosen in &emfield/ae_shape1|2.

  • out_psi (character, 0d/3d)

    If 'y', wavefunctions are output. For periodic system (iperiodic=3), it works only for ground state calculation. The converged wave functions of all orbitals with all k-points are printed in gs_wfn_cube or gs_wfn_vtk directory. The format is speficied by format3d. Default is 'n'.

  • out_dos (character, 0d/3d)

    If 'y', density of state is output. Default is 'n'.

  • out_dos_start (real(8), 0d/3d)

    Lower bound (energy) of the density of state spectra. If this value is lower than a specific value near the lowest energy level, this value is overwritten by that value. Default value is -1.d10 eV.

  • out_dos_end (real(8), 0d/3d)

    Upper bound (energy) of the density of state spectra. If this value is higher than a specific value near the highest energy level, this value is overwritten by that value. Default value is 1.d10 eV.

  • iout_dos_nenergy (integer, 0d/3d)

    Number of energy points sampled in the density of state spectra. Default is 601.

  • out_dos_smearing (real(8), 0d/3d)

    Smearing width used in the density of state spectra.. Default is 0.1 eV.

  • out_dos_method (character, 0d/3d)

    Choise of smearing method for the density of state spectra.. gaussian and lorentzian function are available. Default is gaussian.

  • out_dos_fshift (character, 0d/3d)

    If 'y', the electron energy is shifted to fix the Fermi energy as zero point. For &system/iperiodic is 0, `` out_dos_fshift`` is not used if &system/nstate is equal to &system/nelec/2. Default is 'n'.

  • out_pdos (character, 0d)

    If 'y', projected density of state is output. Default is 'n'.

  • out_dns (character, 0d/3d)

    If 'y', the spatial electron density distribution at the ground state is output. Default is 'n'.

  • out_dns_rt/out_dns_rt_step Character/Integer; 0d/3d)

    If 'y', the spatiotemporal electron density distribution during real-time time-propagation is output every outdns_rt_step time steps. Default is 'n'.

  • (Trial) out_dns_trans/out_dns_trans_energy Character/Real(8); 3d)

    If 'y', transition in different density from the ground state at specified field frequency omega(given by out_dns_trans_energy) is calculated by drho(r,omega)=FT(rho(r,t)-rho_gs(r))/T. Default is 'n'/1.55eV.

  • out_elf (character, 0d)

    If 'y', electron localization function is output. Default is 'n'.

  • out_elf_rt/out_elf_rt_step Character/Integer; 0d)

    If 'y', electron localization function during real-time time-propagation is output every out_elf_rt_step time steps. Default is 'n'.

  • out_estatic_rt/out_estatic_rt_step Character/Integer; 0d)

    If 'y', static electric field during real-time time-propagation is output every out_estatic_rt_step time steps. Default is 'n'.

  • (Trial) out_rvf_rt/out_rvf_rt_step Character/Integer; 3d)

    If 'y', coordinates[A], velocities[au], forces[au] on atoms during real-time time-propagation are printed in SYSname_trj.xyz every out_rvf_rt_step time steps. If use_ehrenfest_md='y', the printing option is automatically turned on. Defaults are 'n'/10.

  • (Trial) out_tm (character, 3d)

    If 'y', transition moments between occupied and virtual orbitals are printed into SYSname_tm.data after the ground state calculation. Defaults are 'n'.

  • format3d (character, 0d/3d)

    File format for three-dimensional volumetric data. 'avs', 'cube', and 'vtk' can be chosen. Default is 'cube'.

  • numfiles_out_3d (integer, 0d)

    Number of separated files for three dimensional data. Effective only when format3d is 'avs'. numfiles_out_3d must be less than or equal to number of processes. Default is 1.

  • (Trial) timer_process (character, 0d)

    Basically, elapsed times are written in the output file. But if timer_process is 'y', files of elapsed times for every process are also generated. This variable is effective only for the real-time caululation. Default is 'n'.

&hartree

  • meo (integer, 0d)

    A variable to determine how to put multipoles in the Hartree potential calculation. Default is 3.

    • 1: A single pole is put at the center.
    • 2: Multipoles are put at the center of atoms.
    • 3: Multipoles are put at the center of mass of electrons in prepared cuboids.
  • num_pole_xyz(3) (integer, 0d)

    Number of multipoles when meo is 3. Default is 0,0,0. When default is set, number of multipoles is calculated automatically.

&ewald

  • newald (integer, 3d)
    Parameter for Ewald method. Short-range part of Ewald sum is calculated within newald th nearlist neighbor cells. Default is 4.
  • aewald (real(8), 3d)
    Square of range separation parameter for Ewald method in atomic unit. Default is 0.5.

&opt (Trial)

  • (Trial) cg_alpha_up (real(8), 3d)
    Parameter for up-rate of step length in line search in conjugated gradient method. Default is 1.3.
  • (Trial) cg_alpha_down (real(8), 3d)
    Parameter for down-rate of step length in line search in conjugated gradient method. Default is 0.5.
  • (Trial) cg_alpha_ini (real(8), 3d)
    Parameter for initial step length in line search in conjugated gradient method. (currently not available) Default is 0.8.
  • (Trial) convrg_scf_ene (real(8), 3d)
    Convergence threshold of ground state SCF calculation in energy difference at each optimization step. If negative number no threshold (SCF loop is up to Nscf). The other SCF thresholds such as threshold in &scf are also applied (if you do not want to use it, set very small number). Default is -1.0.
  • (Trial) convrg_scf_force (real(8), 3d)
    Convergence threshold of ground state SCF calculation in force (average over atoms) difference. If negative number no threshold (SCF loop is up to Nscf). The other SCF thresholds such as threshold in &scf are also applied (if you do not want to use it, set very small number). Default is -1.0.
  • (Trial) convrg_opt_fmax (real(8), 3d)
    Convergence threshold of optimization in maximum force. Default is 1d-3.
  • (Trial) convrg_opt_ene (real(8), 3d)
    Convergence threshold of optimization in energy difference. (currently not available) Default is 1d-6.

&md (Trial)

  • (Trial) ensemble (character, 3d)

    Ensemble in MD option: "NVE" or "NVT". Default is "NVE".

  • (Trial) thermostat (character, 3d)

    Thermostat in "NVT" option: (currently only nose-hoover). Default is "nose-hoover".

  • (Trial) step_velocity_scaling (integer, 3d)

    Time step interval for velocity-scaling. Velocity-scaling is applied if this is set to positive. Default is -1.

  • (Trial) step_update_ps/step_update_ps2 Integer/Integer; 3d)

    Time step interval for updating pseudopotential (Larger number makes calculation time reduce greatly, but gets inaccurate) in case of use_ehrenfest_md=y. step_update_ps is for full update and step_update_ps2 is for update without changing grid points array. Default is 10/1.

  • (Trial) temperature0_ion (real(8), 3d)

    Setting temperature [K] for NVT ensemble, velocity scaling and generating initial velocities. Default is 298.15.

  • (Trial) set_ini_velocity (character, 3d)

    Initial velocities are set. Default is n.

    • y: Generate initial velocity with Maxwell-Bortzman distribution.
    • r: Read initial velocity from file specified by keyword of file_ini_velocity. This is, for example, used for restarting MD from the previous run. The last atomic coordinates and velocities are printed in SYSname_trj.xyz. (atomic coordinate also should be copied from the previous output and put in the next input file for restart)
  • (Trial) file_ini_velocity (character, 3d)

    File name for initial velocities. This is read when set_ini_velocity is 'r'. The format is simply vx(iatom) vy(iatom) vz(iatom) in each line. The order of atoms must be the same as the given coordinates in the main input file. In case of using nose-hoover thermostat, a thermostat variable should be put at the last line (all atomic unit). Default is none.

  • (Trial) seed_ini_velocity (integer, 3d)

    Random seed (integer number) to generate initial velocity if set_ini_velocity is set to y. Default is 123.

  • (Trial) thermostat_tau (real(8), 3d)

    Parameter in Nose-Hoover method: controlling time constant for temperature. Default is 41.34[au] or 1.0[fs].

  • (Trial) stop_system_momt (character, 3d)

    Center of mass is stopped every time step. Default is n.

&misc

  • fourier (character)
    Method of Fourier transformation. 'ft', 'FT', 'ffte' or 'FFTE' can be chosen. Default is 'ft'. This variable is effective only when domain_parallel='y' and &system/iperiodic=3.

Following variables are moved from the isolated part. Some of them may be added to common input, be combined to it, and be removed.

&group_fundamental (Trial)

  • (Trial) iditerybcg (integer, 0d)
    Iterations for which ybcg is calculated if &scf/amin_routine is 'cg-diis'. Default is 20.
  • (Trial) iditer_nosubspace_diag (integer, 0d)
    Iterations for which subspace diagonalization is not done if &scf/subspace_diagonalization is 'y'. Default is 10.
  • (Trial) ntmg (integer, 0d)
    Number of multigrid calculation for gs. At the moment, there is a malfunction in this variable, and recovery is needed. Default is 1.
  • (Trial) idisnum(2) (integer, 0d)
    Label numbers for two atoms which are measured the distance. Default is (/1,2/).
  • (Trial) iwrite_projection (integer, 0d)
    A variable for projection. Default is 0.
  • (Trial) itwproj (integer, 0d)
    The projection is calculated every itwproj time steps. Default is -1.
  • (Trial) iwrite_projnum (integer, 0d)
    There is a malfunction in this variable.
  • (Trial) itcalc_ene (integer, 0d)
    Total energy is calculated every itcalc_ene time steps. There may be a malfunction in this variable. Default is 1.

&group_parallel (Trial)

  • (Trial) isequential (integer, 0d)
    A variable to determine the way of assignment of processes. Default is 2.
  • (Trial) imesh_s_all (integer, 0d)
    A variable to determine how to use processes if total number of processes and number of processes for Hartree/Exc calculation differ. There may be a malfunction in this variable. Default is 1.
  • (Trial) iflag_comm_rho (integer, 0d)
    This variable may be removed.

&group_hartree (Trial)

  • (Trial) hconv (real(8), 0d)
    A convergence value for the Hartree-cg calculation. The convergence is checked by ||tVh(i)-tVh(i-1)||2/(number of grids). Default is 1d-15 a.u. (= 1.10d-13 A3eV2)
  • (Trial) lmax_meo (integer, 0d)
    A maximum angular momentum for multipole expansion in the Hartree-cg calculation. Default is 4.

&group_file (Trial)

  • (Trial) ic (integer, 0d)
    A variable to check whether reentrance is done or not in the ground state calculation. Default is 0.
  • (Trial) oc (integer, 0d)
    A variable to check whether intermediate files are generated in the ground state calculation. Default is 1.
  • (Trial) ic_rt (integer, 0d)
    A variable to check whether reentrance is done or not in the time propagation calculation. Default is 0.
  • (Trial) oc_rt (integer, 0d)
    A variable to check whether intermediate files are generated in the time propagation calculation. Default is 0.

&group_others (Trial)

  • (Trial) iparaway_ob (integer, 0d)
    A variable to determine the way of division for orbitals. 1 is block division, and 2 is cyclic division. Default is 2.
  • (Trial) iscf_order (integer, 0d)
    A variable to determine the order of the calculation for the ground state one. Default is 1.
  • (Trial) iswitch_orbital_mesh (integer, 0d)
    A variable to apply descending order for orbitals in the ground state calculation. Default is 0.
  • (Trial) iflag_psicube (integer, 0d)
    A variable to generate cube files for wave functions. This variable will be removed.
  • (Trial) lambda1_diis/lambda2_diis (real(8), 0d)
    Parameters for the diis calculation. Default is 0.5/0.3.
  • (Trial) file_ini (character, 0d)
    A input file to align wavefunctions. Default is 'file_ini'.
  • (Trial) num_projection Interger; 0d)
    Number of orbitals for projections. Default is 1.
  • (Trial) iwrite_projection_ob(200) Interger; 0d)
    Orbital number to be written as projections. Default is (1/2/3/.../200).
  • (Trial) iwrite_projection_k(200) Interger; 0d)
    This variable will be removed.
  • (Trial) filename_pot (character, 0d)
    Name of file to be written local potentials. Default is 'pot'.
  • (Trial) iwrite_external (integer, 0d)
    A variable to generate file to be written local potentials. Default is 0.
  • (Trial) iflag_dip2 (integer, 0d)
    A variable to determine whether dipole moments are calculated in divided area. Default is 0.
  • (Trial) iflag_intelectron (integer, 0d)
    A variable related to the quadrupole caluclation. Default is 0.
  • (Trial) num_dip2 (integer, 0d)
    Number of area where dipole moments are calculated. Default is 1.
  • (Trial) dip2boundary(100) (real(8), 0d)
    Boundary position of area where dipole moments are calculated. Default is 0 a.u.
  • (Trial) dip2center(100) (real(8), 0d)
    Origin in the dipole moment calculation. Default is 0 a.u.
  • (Trial) iflag_fourier_omega integer; 0d)
    A variable to determine whether Fourier transformation of 3d data for difference of density is calclated. Default is 0.
  • (Trial) num_fourier_omega (integer, 0d)
    Number of energies for which the Fourier transformation is calclated. Default is 1.
  • (Trial) fourier_omega(200) (real(8), 0d)
    Energies for which the Fourier transformation is calclated. Default is 0 a.u.
  • (Trial) itotntime2 (integer, 0d)
    Number of time steps in the reentrance for real-time calculation. There may be a malfunction in this variable. Default is 0.
  • (Trial) iwdenoption (integer, 0d)
    A variable to determine whether 3d output is generated in real-time calculation. This variable will be removed.
  • (Trial) iwdenstep (integer, 0d)
    3d output is generated every iwdenstep time steps. This variable will be removed.
  • (Trial) iflag_estatic (integer, 0d)
    A variable to determine whether 3d output for the static electric field is generated in real-time calculation. This variable will be removed.