Difference between revisions of "Input Variables-v1.0.0"

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Latest revision as of 16:37, 21 July 2017

Input variables of SALMON

&calculation

calc_mode; Character; 0d/3d
Choice of Calculation modes. 'GS', 'RTLR','RTPulse', 'GS_RTLR', and 'GS_RTPulse' can be chosen.
use_ehrenfest_md; Character; 0d/3d
Enable('y')/disable('n') Ehrenfest dynamics. Default is 'n'.
use_ms_maxwell; Character; 3d
Enable('y')/disable('n') Multi-scale Maxwell-Kohn-Sham coupling. Default is 'n'
use_force; Character; 0d
Enable('y')/disable('n') force calculation. Default is 'n'.
use_geometry_opt; Character; 0d
Enable('y')/disable('n') geometry optimization. Default is 'n'.

&control

restart_option; Character; 3d
Flag for restart. 'new' or 'restart' can be chosen. 'new' is default.
backup_frequency; Integer; 3d
Frequency of backup during the time-propagation. If 0 is set, the backup is not performed. Default is 0.
time_shutdown; Real(8); 3d
Timer for automatic shutdown. The unit is always second. If negative time is chosen, the automatic shutdown is not performed. Default is -1 sec.
sysname; Character; 0d/3d
Name of calculation. This is used for a prefix of output files. Default is default.
sysname; Character; 0d/3d
Name of a default directory, where the basic results will be written down. Default is the current directoy, ./.
dump_filename; Character; 3d
Name of a filename for the restart calculation.

&units

unit_time; Character; 0d/3d
Unit of time for input variables. Atomic unit 'a.u.' and femtosecond 'fs' can be chosen. Default is 'a.u.'.
unit_length; Character; 0d/3d
Unit of length for input variables. Atomic unit 'a.u.' and Aungstrom angstrom can be chosen. Default is 'a.u.'.
unit_energy; Character; 0d/3d
Unit of energy for input variables. Atomic unit 'a.u.' and electron-volt 'ev' can be chosen. Default is 'a.u.'.

&parallel

nproc_ob; Integer; 0d
Number of MPI parallelization for orbitals. Default is 0.
nproc_domain(3); Integer; 0d
Number of MPI parallelization for each direction in real-space. Default is (0,0,0).
nproc_domain_s(3); Integer; 0d
Number of MPI parallelization for each direction in real-space. Default is (0,0,0).
num_datafiles_in; Integer
Number of input files. Default is 0.
num_datafiles_out; Integer
Number of output files. Default is 0.

&system

iperiodic; Integer; 0d/3d
Dimension for periodic boundary condition. 0 is for isolated systems, and 3 is for solids. Default is 0.
ispin; Integer; 0d
Variable for classification of closed shell systems and open shell systems. 0 is for closed shell systems, and 1 is for open shell systems. Default is 0
al(3); Real(8); 0d/3d
Lattice constants. Unit of the length can be chosen by &units/unit_length.
isym; Integer; 3d
Number of symmetries that can be used for reduction of k-points. Default is 0.
crystal_structure; Character; 3d
Name of symmetry that can be used for the resuction of # of k-points. Default is 'none'.
nstate; Integer; 0d/3d
Number of states/bands.
nstate_spin(2); Integer; 0d
Number of states/bands can be specified independently by nstate_spin(1)/nstate_spin(2). This option is incompatible with nstate
nelec; Integer; 0d/3d
Number of valence electrons.
nelec_spin(2); Integer; 0d
Number of up/down-spin electrons can be specified independently by nelec_spin(1)/nelec_spin(2). This option is incompatible with nelec
temperature; Real(8); 3d
Temperature of electrons. Unit of the energy can be chosen &units/unit_energy.
nelem; Integer; 0d/3d
Number of elements that will be used in calculations.
natom; Integer; 0d/3d
Number of atoms in a calculation cell.
file_atom_red_coor; Character
File name of atomic positions. In this file, the atomic coordinates can be written in reduced coordinates. This option is incompatible with &system/file_atom_coor, &atomic_coor, and &atomic_red_coor.
file_atom_coor; Character; 0d
File name of atomic positions. In this file, the atomic coordinates can be written in Cartesian cooridnates. The unit of the length can be chosen by &units/unit_length. This option is incompatible with &system/file_atom_red_coor, &atomic_coor, and &atomic_red_coor.

&atomic_red_coor

In &atomic_red_coor, positions of atoms can be written in reduced coordinates as follows:
'Si' 0.00 0.00 0.00 1
'Si' 0.25 0.25 0.25 1
...
Here, the information of atoms is ordered in row. For example, the first row gives the information of the first atom. The number of rows must be equal to &system/natom. The first coloum can be any caracters and does not affect calculations. The second, third and fourth columns are reduced coordinates for the first, second and third directions, respectively. The fifth column is a serial number of the spieces, which is used in &pseudo. This option is incompatible with &system/file_atom_red_coor, &system/file_atom_coor, and &atomic_coor.

&atomic_coor

In &atomic_coor, positions of atoms can be written in Cartesian coordinates. The structure is same as &atomic_red_coor. The unit of the length can be chosen by &units/unit_length. This option is incompatible with &system/file_atom_red_coor, &system/file_atom_coor, and &atomic_red_coor.

&pseudo

pseudo_file(:); Character; 0d/3d
Name of pseudopotential files.
Lmax_ps(:); Integer; 0d/3d
Maximum angular momentum of pseudopotential projectors.
Lloc_ps(:); Integer; 0d/3d
Angular momentum of pseudopotential thant will be treated as local.
iZatom(:); Integer; 0d/3d
Atomic number.
psmask_option(:); Character; 3d
Enable('y')/disable('n') Fourier filtering for pseudopotentials. Default is 'n'.
alpha_mask(:); Real(8); 3d
Parameter for the Fourier filtering for pseudopotential. Default is '0.8'.
gamma_mask(:); Real(8); 3d
Parameter for the Fourier filtering for pseudopotential. Default is '1.8'.
eta_maskk(:); Real(8)
Parameter for the Fourier filtering for pseudopotential. Default is '15.0'.

&functional

xc; Character; 3d
Exchange-correlation functionals. At the moment, the following functionals are avelable.
  • 'PZ': Perdew-Zunger LDA :Phys. Rev. B 23, 5048 (1981).
  • 'PZM': Perdew-Zunger LDA with modification to improve sooth connection between high density form and low density one. :J. P. Perdew and Alex Zunger, Phys. Rev. B 23, 5048 (1981).
  • 'TBmBJ': Tran-Blaha meta-GGA exchange with Perdew-Wang correlation. :Fabien Tran and Peter Blaha, Phys. Rev. Lett. 102, 226401 (2008). John P. Perdew and Yue Wang, Phys. Rev. B 45, 13244 (1992).

cval(:); Real(8); 3d
Mixing parameter in Tran-Blaha meta-GGA exchange potential. If cval is set to a minus value, the mixing-parameter computed by the formula in the original paper [Phys. Rev. Lett. 102, 226401 (2008)]. Default is '1.0'.

&rgrid

dl(3); Real(8); 0d
Spacing of real-space grids. Unit of length can be chosen by &units/unit_length. This valiable cannot be set with &rgrid/num_rgrid.
num_rgrid(3); Integer; 3d
Number of real-space grids. This valiable cannot be set with &rgrid/dl.

&kgrid

num_kgrid(3); Integer; 3d
Number of grids discretizing the Brillouin zone.
file_kw; Character; 3d
Name of a file for flexible k-point sampling. This file will be read if num_kgrid are all negative.

&tgrid

nt; Integer; 0d/3d
Number of total time steps for real-time propagation.
dt; Real(8); 0d/3d
Time step. Unit of time can be chosen by &units/unit_time .

&propagation

n_hamil; Integer; 0d
Order of Taylor expansion of a propagation operator. Default is 4.
propagator; Character; 3d
Choice of Propagator. middlepoint is an propagator with the Hamiltoinan at midpoint of two-times. middlepoint is Enforced time-reversal symmetry propagator. Midpoint Order of Taylor expansion of a propagation operator [M.A.L. Marques, A. Castro, G.F. Bertsch, and A. Rubio, Comput. Phys. Commun., 151 60 (2003)]. Default is middlepoint.

&scf

amin_routine; Character; 0d
Minimization routine for the ground state calculation. 'cg', 'diis', and 'cg-diis' can be chosen. Default is 'cg'.
ncg; Integer; 0d/3d
Number of interation of Conjugate-Gradient method for each scf-cycle. Default is 5.
amixing; Character; 0d
Methods for density/potential mixing for scf cycle. simple and broyden can be chosen. Default is broyden.
rmixrate; Real(8); 0d
Mixing ratio for simple mixing. Default is 0.5.
nmemory_mb; Integer; 0d/3d
Number of stored densities at previous scf-cycles for the modified-Broyden method. Default is 8. If &system/iperiodic is 0, nmemory_mb must be less than 21.
alpha_mb; Real(8); 0d/3d
Parameter of the modified-Broyden method. Default is 0.75.
fsset_option; Character; 3d
Probably, we should remove this function since we can replace it with occupaion smoothing with temepratre.
nfsset_start; Integer; 3d
Probably, we should remove this function since we can replace it with occupaion smoothing with temepratre.
nfsset_every; Integer; 3d
Probably, we should remove this function since we can replace it with occupaion smoothing with temepratre.
nscf; Integer; 0d/3d
Number of maximum scf cycle.
ngeometry_opt; Integer; 0d
Number of iteration of geometry optimization.
subspace_diagonalization; Character; 0d
Enable('y')/disable('n') subspace diagonalization during scf cycle.
convergence; Character; 0d
Choice of quantity that is used for convergence check in a scf calculation. Default is 'rho_dng'. The following can be chosen.
  • 'rho': Convergence is checked by ||rho(i)-rho(i-1)||2, where i is an iteration number of the scf calculation.
  • 'rho_dng': Convergence is checked by ||rho(i)-rho(i-1)||2/(number of grids). "dng" means "devided by number of grids".
  • 'pot': Convergence is checked by ||Vlocal(i)-Vlocal(i-1)||2, where Vlocal is Vh + Vxc + Vps_local.
  • 'pot_dng': Convergence is checked by ||Vlocal(i)-Vlocal(i-1)||2/(number of grids).

threshold; Real(8); 0d
Threshold for convergence check that is used when either 'rho' or 'rho_dng' is specified. Default is 1d-17 (= 6.75d-17Å-3)
threshold_pot; Real(8); 0d
Threshold for convergence check that is used when either 'pot' or 'pot_dng' is specified. threshold_pot must be set when either 'pot' or 'pot_dng' is specified. Default is -1d0 (1 a.u.= 1.10d2 Å3eV2)

&emfield

trans_longi; Character; 3d
Geometry of solid-state calculations. Transverse 'tr' and longitudinal 'lo' can be chosen. Default is 'tr'.
ae_shape1/ae_shape2; Character; 0d/3d
Shape of the first/second pulse.
  • 'impulse': Impulsive fields.
  • 'Acos2', 'Acos3', 'Acos4', 'Acos6', and Acos8': Envelope of cos2,cos3,cos4 cos6, and cos8 for a vector potential.
  • 'Esin2cos':
  • 'Asin2cos':
  • 'Asin4cos':

e_impulse; Real(8); 0d/3d
Momentum of impulsive perturbation. This valiable has the dimention of momentum, energy*time/length. Defalt value is 1d-2 a.u.
amplitude1/amplitude2; Real(8); 0d/3d
Amplitude of electric fields for the first/second pulse. This valiable has the dimension of electric field, energy/(length*charge).
rlaser_int1/rlaser_int2; Real(8); 0d/3d
Peak laser intensity (W/cm2) the first/second pulse.
pulse_tw1/pulse_tw2; Real(8); 0d/3d
Duration of the first/second pulse. Unit of time can be chosend by &units/unit_time.
omega1/omega2; Real(8); 0d/3d
Mean photon energy of the first/second pulse. Unit of energy can be chosend by &units/unit_energy.
epdir_re1(3)/epdir_re2(3); Real(8); 0d/3d
Real part of polarization vector the first/second pulse.
epdir_im1(3)/epdir_im2(3); Real(8); 0d/3d
Imaginary part of polarization vector the first/second pulse.
phi_cep1/phi_cep2; Real(8); 0d/3d
Carrier emvelope phase of the first/second pulse. Default is 0d0/0d0.
t1_t2; Real(8); 0d/3d
Time-delay between the first and the second pulses. Unit of time can be chosen by &units/unit_time.
quadrupole; Character; 0d
Quadrupole potential can be employed if quadrupole is set to 'y'. Default is 'n'.
quadrupole_pot; Character; 0d
Form of a quadrupole potential.
alocal_laser; Character; 0d
The pulse is applied to a specific domain. Default is 'n'.
rlaserbound_sta(3)/rlaserbound_end(3); Real(8); 0d
The edge of the domain where the pulse is applied. These parameters are effective only when alocal_laser is 'y'. Default is -1d7/1d7 in atomic unit. Unit of length can be chosen by &units/unit_length.

&multiscale

fdtddim; Character; 3d
Dimension of FDTD calculation for multi-scale Maxwell-Kohn-Sham method. Defalt value is '1D'.
twod_shape; Character; 3d
Boundary condision of the second dimension for FDTD calculation with multi-scale Maxwell-Kohn-Sham method. Defalt value is 'periodic'.
nx_m/ny_m/nz_m; Integer; 3d
Number of macroscopic grid points inside materials for (x/y/z)-direction.
hx_m/hy_m/hz_m; Real(8); 3d
Spacing of macroscopic grid points inside materials for (x/y/z)-direction. Unit of length can be chosen by &units/unit_length.
nksplit; Integer; 3d
Number of MPI processers that take care electron dynamics at each single macroscopic point.
nxysplit; Integer; 3d
Number of macroscopic points that will be taken care by a single MPI processer.
nxvacl_m/nxvacr_m; Integer; 3d
Number of macroscopic grid points for vacumm region. nxvacl_m gives the number for negative x-direction in front of material, while nxvacr_m gives the number for positive x-direction behind the material.

&analysis

projection_option; Character; 3d
Methods of projection.
  • 'no': no projection.
  • 'gs': projection to eigenstates of ground-state Hamiltonian.
  • 'rt': projection to eigenstates of instantaneous Hamiltonian.

nenergy; Integer; 0d/3d
Number of energy grids for analysis.
de; Real(8); 0d/3d
Energy spacing for analysis. Unit of energy can be chosen by &units/unit_energy
out_psi; Character; 0d
If 'y', wavefunctions are output. Default is 'n'.
out_dos; Character; 0d/3d
If 'y', density of state is output. Default is 'n'.
out_pdos; Character; 0d
If 'y', projected density of state is output. Default is 'n'.
out_dns; Character; 0d/3d
If 'y', density is output. Default is 'n'.
out_elf; Character; 0d
If 'y', electron localization function is output. Default is 'n'.
out_dns_rt/out_dns_rt_step; Character/Integer; 0d/3d
If 'y', density during real-time time-propagation is output every outdns_rt_step time steps. Default is 'n'.
out_elf_rt/out_elf_rt_step; Character/Integer; 0d
If 'y', electron localization function during real-time time-propagation is output every out_elf_rt_step time steps. Default is 'n'.
out_estatic_rt/out_estatic_rt_step; Character/Integer; 0d
If 'y', static electric field during real-time time-propagation is output every out_estatic_rt_step time steps. Default is 'n'.
format3d; Character; 0d/3d
Format for three dimensional data. 'avs', 'cube', and 'vtk' can be chosen. Default is 'cube'.
numfiles_out_3d; Integer; 0d
Number of separated files for three dimensional data. Effective only when format3d is 'avs'. numfiles_out_3d must be less than or equal to number of processes. Default is 1.

&hartree

meo; Integer; 0d
A variable to determine how to put multipoles in the Hartree potential calculation. Default is 3.
  • 1: A single pole is put at the center.
  • 2: Multipoles are put at the center of atoms.
  • 3: Multipoles are put at the center of mass of electrons in prepared cuboids.

num_pole_xyz(3); Integer; 0d
Number of multipoles when meo is 3. Default is 0,0,0. When default is set, number of multipoles is calculated automatically.

&ewald

newald; Integer; 3d
Parameter for Ewald method. Short-range part of Ewald sum is calculated within newaldth nearlist neighbor cells. Default is 4.
aewald; Real(8); 3d
Range separation parameter for Ewald method. Default is 0.5.
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