Difference between revisions of "Explanations for Si sc pulse input files"
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== &pseudo == | == &pseudo == | ||
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&pseudo | &pseudo | ||
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/ | / | ||
| − | <code>iZatom(1) = 14</code> indicates the atomic number of the element 1. | + | <code>iZatom(1) = 14</code> indicates the atomic number of the element #1. |
| − | <code>pseudo_file(1) = 'Si_rps.dat'</code> indicates the filename | + | <code>pseudo_file(1) = 'Si_rps.dat'</code> indicates the pseudopotential filename of element #1. |
| − | <code>Lloc_ps(1) = | + | <code>Lloc_ps(1) = 2</code> indicate the angular momentum of the pseudopotential that will be treated as local. |
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<code>dt=0.16</code> sets the time step of the time-evolution calculations. | <code>dt=0.16</code> sets the time step of the time-evolution calculations. | ||
| − | <code>Nt=3000</code> indicates the number of time steps in the calculation. | + | <code>Nt=3000</code> indicates the number of the total time steps in the calculation. |
== &propagation == | == &propagation == | ||
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/ | / | ||
| − | <code>propagation | + | <code>propagation</code> specifies the numerical method of the time evolution of the wave function. The <code>etrs</code> is Enforced time-reversal symmetry propagator. [https://doi.org/10.1016/S0010-4655(02)00686-0 M.A.L. Marques, A. Castro, G.F. Bertsch, and A. Rubio, Comput. Phys. Commun., 151 60 (2003)]. |
== &scf == | == &scf == | ||
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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. | 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. | ||
| − | <code>omega1</code> specifies photon energy (frequency multiplied with | + | <code>omega1</code> specifies photon energy (frequency multiplied with plank constant). |
<code>pulse_tw1</code> sets the pulse duration. | <code>pulse_tw1</code> sets the pulse duration. | ||
Note that it is not FWHM but a full duration of the sine-square envelope. | Note that it is not FWHM but a full duration of the sine-square envelope. | ||
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&atomic_coor | &atomic_coor | ||
| − | 'Si' .0 .0 .0 1 | + | 'Si' .0 .0 .0 1 |
| − | 'Si' .25 .25 .25 1 | + | 'Si' .25 .25 .25 1 |
| − | 'Si' .5 .0 .5 1 | + | 'Si' .5 .0 .5 1 |
| − | 'Si' .0 .5 .5 1 | + | 'Si' .0 .5 .5 1 |
| − | 'Si' .5 .5 .0 1 | + | 'Si' .5 .5 .0 1 |
| − | 'Si' .75 .25 .75 1 | + | 'Si' .75 .25 .75 1 |
| − | 'Si' .25 .75 .75 1 | + | 'Si' .25 .75 .75 1 |
| − | 'Si' .75 .75 .25 1 | + | 'Si' .75 .75 .25 1 |
/ | / | ||
List of atomic coordinates. Last column corresponds to kinds of elements. | List of atomic coordinates. Last column corresponds to kinds of elements. | ||
Latest revision as of 19:28, 18 July 2017
Contents
Unit system
Hartree atomic units are used in this calculation by default.
&calculation
&calculation calc_mode = 'GS_RT' /
The variable calc_mode is set to be 'GS_RT' mode, which corresponds to execute the ground state (GS) and real-time (RT) calculation with single calculation task.
&control
&control sysname = 'Si' /
The variable sysname is set to be 'Si', which is used as 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 assumed.
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 preferred to speed up the calculation.
For more infomation, see Symmetry group of crystaline.
crystal_structure = 'diamond' indicate the crystal structure of the considered material.
nstate = 32 indicates the number of Kohn-Sham orbitals to be solved.
nelec = 32 indicate the number of valence electrons in the system.
nelem = 1 and natom = 8 indicate 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 indicates the atomic number of the element #1.
pseudo_file(1) = 'Si_rps.dat' indicates the pseudopotential filename of element #1.
Lloc_ps(1) = 2 indicate the angular momentum of the pseudopotential that will be treated as local.
&functional
&functional xc ='TBmBJ' cval = 1d0 /
xc ='TBmBJ' specifies the type of exchange correlation potential. The TBmBJ indicates a meta-generalized gradient approximation proposed by Tran and Blaha Phys. Rev. Lett. 102, 226401 (2009).
cval specifies the additional parameter of the TBmBJ potential. In the case of the silicon, cval = 1d0 is prefered to reproduce the experimentally mesured optical constants.
&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 = 4,4,4 /
num_kgrid=4,4,4 specifies number of the k-space grids for single crystal calculation.
&tgrid
&tgrid nt=3000 dt=0.16 /
dt=0.16 sets the time step of the time-evolution calculations.
Nt=3000 indicates the number of the total time steps in the calculation.
&propagation
&propagation propagator='etrs' /
propagation specifies the numerical method of the time evolution of the wave function. The 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).
&scf
&scf ncg = 5 nscf = 120 /
ncg = 5 indicates the number of conjucate gradient step in the single scf calculation, and nscf = 120 specifies the number of the SCF step.
&emfield
&emfield trans_longi = 'tr' ae_shape1 = 'Acos2' rlaser_int1 = 1d14 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.d0,0.d0,1.d0 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 plank constant).
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 take two pulses simultaneously to simulate pump-probe experiments, adding information for two pulses.
The time delay can be indicated using the variable 't1_t2'.
&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.
