View source for インプットファイルの説明（シリコン薄膜のパルス光伝播）

=== &calculation ===

Mandatory: calc_mode

  &calculation
    calc_mode = 'GS_RT'
    use_ms_maxwell = 'y'
  /

<code>calc_mode = 'GS_RT'</code> indicates that the ground state (GS) and the real time (RT) calculations are carried out sequentially in the present job. 
<code>use_ms_maxwell = 'y'</code> indicates the multi-scale Maxwell - TDDFT calculation. 
See [[Input variables#&calculation]] for detail.

=== &control ===

Mandatory: none

 &control
   sysname = 'Si'
 /

'Si' defined by <code>sysname = 'C2H2'</code> will be used in the filenames of output files.

=== &system ===


  &system
    iperiodic = 3
    al = 10.26d0,10.26d0,10.26d0
    isym = 8 
    crystal_structure = 'diamond'
    nstate = 32
    nelec = 32
    nelem = 1
    natom = 8
  /

<code>iperiodic = 3</code> indicates that three dimensional periodic boundary condition (bulk crystal) is assumed.
<code>al = 10.26d0, 10.26d0, 10.26d0</code> specifies the lattice constans of the unit cell.
<code>nstate = 32</code> indicates the number of Kohn-Sham orbitals to be solved. 
<code>nelec = 32</code> indicate the number of valence electrons in the system.
<code>nelem = 1</code> and <code>natom = 8</code> indicate the number of elements and the number of atoms in the system, respectively.
<code>isym = 8</code> and <code>crystal_structure = 'diamond'</code>, which indicates that the spatial symmetry of the unit cell is used in the calculation.
Although the use of the symmetry substantially reduces the computational cost, it should be used very carefully. 
At present, the spatial symmetry has been implemented only for the case of the diamond structure.
See [[Input variables#&system]] for more information.

=== &pseudo ===

 &pseudo
   izatom(1)=14
   pseudo_file(1) = './Si_rps.dat'
   lloc_ps(1)=2
 /

<code>izatom(1) = 14</code> indicates the atomic number of the element #1.
<code>pseudo_file(1) = 'Si_rps.dat'</code> indicates the  pseudopotential filename of element #1. 
<code>lloc_ps(1) = 2</code> indicate the angular momentum of the pseudopotential that will be treated as local.l

=== &functional ===

 &functional
   xc='PZ'
 /

This indicates that the adiabatic local density approximation with the Perdew-Zunger functional is used. We note that meta-GGA functionals that reasonably reproduce the band gap of various insulators may also be used in the calculation of periodic systems. See [[Input variables#&functional]] for detail.

=== &rgrid ===

Mandatory: dl or num_rgrid

 &rgrid
   num_rgrid = 12,12,12
 /

<code>num_rgrid=12,12,12</code> specifies the number of the grids for each Cartesian direction.
See [[Input variables#&rgrid]] for more information.

=== &kgrid ===

Mandatory: none

This namelist provides grid spacing of k-space for periodic systems.

 &kgrid
   num_kgrid = 2,2,2
 /

=== &tgrid ===

&tgrid
 nt=4000
 dt=0.08  
/

<code>dt=0.08</code> specifies the time step of the time evolution calculation.
<code>nt=4000</code> specifies the number of time steps in the calculation.

=== &propagation ===

 &propagation
   propagator='middlepoint'
 /

<code>propagator = 'middlepoint'</code> indicates that Hamiltonian at midpoint of two-times is used. See [[Input variables#&propagation]] for more information.

=== &scf ===

Mandatory: nscf

This namelists specify parameters related to the self-consistent field calculation.

 &scf
   ncg = 5
   nscf = 120
 /

<code>ncg = 5</code> is the number of conjugate-gradient iterations in solving the Kohn-Sham equation. Usually this value should be 4 or 5. <code>nscf = 120</code> is the number of scf iterations.

=== &emfield ===

  &emfield
    ae_shape1 = 'Acos2'
    rlaser_int_wcm2_1 = 1d12
    pulse_tw1 = 441.195136248d0
    omega1 = 0.05696145187d0
    epdir_re1 = 0.,0.,1.
  /

This namelist specifies the pulsed electric field applied to the system

<code>ae_shape1 = 'Acos2'</code> specifies the envelope of the pulsed electric field,
cos^2 envelope for the vector potential.

<code>epdir_re1 = 0.,0.,1.</code> specify the real part of the unit polarization vector of the pulsed electric field.
Specifying only the real part, it describes a linearly polarized pulse.

<code>laser_int_wcm2_1 = 1d12</code> specifies the maximum intensity of the applied electric field in unit of W/cm^2.

<code>omega1=0.05696145187d0</code> specifies the average photon energy (frequency multiplied with hbar).

<code>pulse_tw1=441.195136248d0</code> specifies the pulse duration.
Note that it is not the FWHM but a full duration of the cos^2 envelope.

See [[Input variables#&emfield]] for detail.

=== &multiscale ===

This namelist specifies information necessary for Maxwell - TDDFT multiscale calculations.

 &multiscale
   fdtddim = '1D'
   twod_shape = 'periodic'
   nx_m  = 4
   ny_m  = 1
   hX_m = 250d0
   nxvacl_m = -2000
   nxvacr_m = 256
 /

<code>fdtddim</code> specifies the spatial dimension of the macro system. <code>fdtddim='1D'</code> indicates that one-dimensional equation is solved for the macroscopic vector potential.

<code>nx_m = 4</code> specifies the number of the macroscopic grid points in for x-direction in the spatial region where the material exists.

<code>hx_m = 250d0</code> specifies the grid spacing of the macroscopic grid in x-direction.

<code> nxvacl_m = -2000</code> and <code>nxvacr_m = 256</code> indicate the number of grid points in the vacuum region, <code>nxvacl_m</code> for the left and <code>nxvacr_m</code> for the right from the surface of the material.

=== &atomic_red_coor ===

Mandatory: atomic_coor or atomic_red_coor (they may be provided as a separate file)

 &atomic_red_coor
  'Si'    .0      .0      .0      1
  'Si'    .25    .25    .25    1
  'Si'    .5      .0      .5      1
  'Si'    .0      .5      .5      1
  'Si'    .5      .5      .0      1
  'Si'    .75    .25   .75     1
  'Si'    .25    .75   .75     1
  'Si'    .75    .75   .25     1
 /

Cartesian coordinates of atoms are specified in a reduced coordinate system. First column indicates the element, next three columns specify reduced Cartesian coordinates of the atoms, and the last column labels the element.