Explanations for C2H2 gs input files

&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 = 'GS'
/

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').

&parallel(Mandatory: none?)

&parallel
  domain_parallel = 'y'
  nproc_ob = 1
  nproc_domain = 3,4,1
  nproc_domain_s = 3,4,1
/

domain_parallel = 'y' indicates that the spatial grid is divided and parallely executed. nproc_ob = 1 indicates the number of MPI parallelization for orbitals. nproc_domain = 3,4,1 indicates the spatial division for orbitals in x,y,z directions. nproc_domain_s = 3,4,1 indicates the spatial divisions for Hartree potential in x,y,z directions.

&system(Mandatory: iperiodic, al, nstate, nelem, natom)

&system
  iperiodic = 0
  al = 16d0, 16d0, 16d0
  nstate = 5
  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 = 5 indicates the number of Kohn-Sham orbitals to be solved. 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
  ps_format(1)='KY'
  ps_format(2)='KY'
  Lmax_ps(1)=1
  Lmax_ps(2)=0
  Lloc_ps(1)=1
  Lloc_ps(2)=0
/

Information on pseudopotentials. pseudo_file(1) = 'file_pseudo.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. iZatom(1) = 6 indicates the atomic number of the element 1.

&rgrid(Mandatory: {dl,num_rgrid})

&rgrid
  dl = 0.25d0, 0.25d0, 0.25d0
/

dl = 0.25d0, 0.25d0, 0.25d0 specifies grid spacing in three Cartesian directions. The grid spacing can also be specified by num_rgrid that specifies the number of grid points.

&scf(Mandatory: nscf)

&scf
 rmixrate = 0.1d0
 ncg = 4
 nscf = 1000
/

nscf = 1000 specifies the number of SCF iterations.

&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.

&group_fundamental(Mandatory: ?)

&group_fundamental
  MST(1)=5
  ifMST(1)=5
/

&group_file(Mandatory: file_OUT)

&group_file
  file_OUT='C2H2.data'
  LDA_Info='C2H2.info'
/

The file C2H2.data specified in file_OUT='C2H2.data' will be used as input in the real time calculation.