Difference between revisions of "Explanations for C2H2 rt response input files"

Revision as of 18:59, 12 June 2017

&unit

Mandatory: none

&units
  unit_length='Angstrom'
  unit_energy='eV'
  unit_time='fs'
/

This namelist specifies the unit system used in the input and the output files. If you do not specify the units for some physical quantities, atomic unit will be used for those quantities.

&calculation

Mandatory: calc_mode

&calculation
  calc_mode = 'RT'
/

The variable calc_mode should be one of 'GS', 'RT', and 'GS-RT'. Note that the ground state ('GS') and real time ('RT') calculations should be done separately and sequentially for isolated systems (specified by iperiodic = 0 in &system). For periodic systems (specified by iperiodic = 3 in &system), both ground state and real time calculations should be carried out as a single task (calc_mode = 'GS_RT').

&control

Mandatory: none

&control
  sysname = 'C2H2'
/

'C2H2' defined by surname = 'C2H2' will be used in the filenames of output files.

&parallel

Mandatory: nproc_ob, nproc_domain, nproc_domain_s

&parallel
  nproc_ob = 1
  nproc_domain = 1,1,1
  nproc_domain_s = 1,1,1
/

For isolated systems (specified by iperiodic = 0 in &system), these parameters must be set. nproc_ob = 1 indicates the number of MPI parallelization for orbitals. nproc_domain = 1,1,1 indicates the spatial division for orbitals in x,y,z directions. nproc_domain_s = 1,1,1 indicates the spatial divisions for Hartree potential in x,y,z directions.

Followings must be satisfied:

• 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)

&system

Mandatory: iperiodic, al, nstate, nelem, natom

 &system
  iperiodic = 0
  al = 16d0, 16d0, 16d0
  nstate = 8
  nelec = 10
  nelem = 2
  natom = 4
  file_atom='coo.data'

/

iperiodic = 0 indicates that isolated boundary condition is assumed. al = 16d0, 16d0, 16d0 specifies the lengths of three sides of a rectangular parallelepiped where the grid points are prepared. nstate = 8 indicates the number of Kohn-Sham orbitals to be solved. nelec = 10 indicate the number of valence electrons in the system. nelem = 2 and natom = 4 indicate the number of elements and the number of atoms in the system, respectively. file_atom='coo.dat' indicates that the atomic positions of the molecule is provided by the file coo.dat. The atomic positions may be specified in the &atomic_positions of the input file.

&pseudo

Mandatory: pseudo_file, iZatom

&pseudo
  iZatom(1)=6
  iZatom(2)=1
  pseudo_file(1)='C_rps.dat'
  pseudo_file(2)='H_rps.dat'
  Lmax_ps(1)=1
  Lmax_ps(2)=0
  Lloc_ps(1)=1
  Lloc_ps(2)=0
/

Information on pseudopotentials. iZatom(1) = 6 indicates the atomic number of the element 1. pseudo_file(1) = 'C_rps.dat' indicates the filename of the pseudopotential of element 1. Lmax_ps(1) = 1 and Lloc_ps(1) = 1 indicate the maximum angular momentum of the pseudopotential projector and the angular momentum of the pseudopotential that will be treated as local, respectively.

&tgrid

Mandatory: dt, Nt

 & tgrid
  dt=1.25d-3
  nt=5000

/

dt=1.25d-3 specifies the time step of the time evolution calculations. nt=5000 specifies the number of time steps in the calculation.

&emfield

Mandatory: ae_shape1

&emfield
  ae_shape1 = 'impulse'
  epdir_re1 = 0.d0,0.d0,1.d0
/

This is a sample to calculate polarizability and oscillator distribution from real-time electron dynamics calculations. Specifying ae_shape1 = 'impulse', a weak impulsive force is applied to the isolated matter at t=0 In output files, the polarizability and oscillator strength distribution, which is related to the imaginary part of the polarizability will be included.

&hartree

Mandatory: none

&hartree
  meo = 3
  num_pole_xyz = 2,2,2
/

meo = 3 specifies the order of multipole expansion of electron density that is used to prepare boundary condition for the Hartree potential.

&atomic_coor

Mandatory: none

&atomic_coor
'C'    0.000000    0.000000    0.599672  1
'H'    0.000000    0.000000    1.662257  2
'C'    0.000000    0.000000   -0.599672  1
'H'    0.000000    0.000000   -1.662257  2
/

List of atomic coordinates. Last column corresponds to kinds of elements.