Explanations for Si ms input files
Contents
Unit system
Hartree atomic units are employed in this calculation by default.
&calculation
&calculation calc_mode = 'GS_RT' use_ms_maxwell = 'y' /
The variable calc_mode
is set to be 'GS_RT'
mode, which executes the ground state (GS) and real-time (RT) calculation with single calculation task.
use_ms_maxwell='y'indicates the multiscale Maxwell-TDDFT calculation mode.
&control
&control sysname = 'Si' /
The variable sysname
is set to be 'Si'
, which is the filename prefix of the outputs.
&system
&system iperiodic = 3 al = 10.26d0,10.26d0,10.26d0 isym = 8 crystal_structure = 'diamond' nstate = 32 nelec = 32 nelem = 1 natom = 8 /
iperiodic = 3
indicates that three dimensional periodic boundary condition (bulk crystal) is supposed.
al = 10.26d0, 10.26d0, 10.26d0
specifies the lattice constans of the unit cell crystaline.
The variable isym
indicates the symmetry in the unit cell.
Considering the bulk silicon crystal with the applied electric field parallel to the one lattice axis, isym = 8
is desirable to speed up the calculation.
For more information, see Symmetry group of crystalline.
crystal_structure = 'diamond'
indicate the crystal structure of the considered material.
nstate = 32
indicates the number of Kohn-Sham orbitals in the computation.
nelec = 32
is the number of valence electrons in the system.
nelem = 1
and natom = 8
is the number of elements and the number of atoms in the system, respectively.
&pseudo
&pseudo iZatom(1)=14 pseudo_file(1) = './Si_rps.dat' Lloc_ps(1)=2 /
iZatom(1) = 14
is the number of atoms for the element 1.
pseudo_file(1) = 'Si_rps.dat'
is the filename of the pseudopotential of element 1.
Lloc_ps(1) = 1
indicate the angular momentum of the pseudopotential.
&functional
&functional xc ='PZ' /
xc ='PZ'
specifies the type of exchange correlation potential as LDA.
&rgrid
&rgrid num_rgrid = 12,12,12 /
num_rgrid=12,12,12
specifies number of the real space grids for single crystal calculation.
&kgrid
&kgrid num_kgrid = 2,2,2 /
num_kgrid=2,2,2
specifies number of the k-space grids for single crystal calculation.
&tgrid
&tgrid
nt=4000 dt=0.08
/
dt=0.16
sets the time step of the time-evolution calculations.
Nt=3000
is the number of time steps in the calculation.
&propagation
propagation
propagator='middlepoint'
/
propagation='middlepoint'
specifies the numerical mathod of the time-evolution of the wave function.
&scf
&scf ncg = 5 nscf = 100 /
ncg = 5
is the number of conjucate gradient step in the single scf calculation, and nscf = 100
specifies the number of the SCF step.
&emfield
&emfield ae_shape1 = 'Acos2' rlaser_int1 = 1d12 pulse_tw1 = 441.195136248d0 omega1 = 0.05696145187d0 epdir_re1 = 0.,0.,1. /
ae_shape1 = 'Acos2'
specifies the pulse shape of the electric field, having cos-square envelope.
laser_int1
specifies maximum intensity of the applied electric field in unit of W/cm^2.
epdir_re1 = 0,0,1
identifies the unit vector of polarization direction.
Specifying the real part of the polarization vector by 'epdir_re1', linear polarization is assumed.
Using both the real ('epdir_re1') and imaginary ('epdir_im1') parts of the polarization vector, circularly (and general ellipsoidally) polarized pulses may also be described.
omega1
specifies photon energy (frequency multiplied with hbar).
pulse_tw1
sets the pulse duration.
Note that it is not FWHM but a full duration of the sine-square envelope.
phi_cep1
specifies the carrier envelope phase of the pulse.
It is possible to have two pulses simultaneously to simulate pump-probe experiments, adding information for two pulses.
The time delay can be indicated using the variable 't1_t2'.
&multiscale
&multiscale fdtddim = '1D' twod_shape = 'periodic' nx_m = 4 ny_m = 1 hX_m = 250d0 nksplit = 2 nxysplit = 1 nxvacl_m = -2000 nxvacr_m = 256 /
fdtddim
specifies the dimension of the macro system. In the case of fdtddim='1D'
, the one-dimensional light propagation in the slab region.
twod_shape = 'periodic'
specifies the boundary condition of the EM field.
nx_m, ny_m
is the number of the macroscopic grids for the x and y-direction, respectively.
nxvacl_m, nxvacr_m
indicates the number of the additional cells connected on the left-side and right-side of the material's surface.
&atomic_coor
&atomic_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 /
List of atomic coordinates. Last column corresponds to kinds of elements.