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move parameter tables to CSV and read into MD
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Keyword ,Type ,Description | ||
dis_win_min ,P ,"Bottom of the outer energy window" | ||
dis_win_max ,P ,"Top of the outer energy window" | ||
dis_froz_min ,P ,"Bottom of the inner (frozen) energy window" | ||
dis_froz_max ,P ,"Top of the inner (frozen) energy window" | ||
dis_num_iter ,I ,"Number of iterations for the minimisation of $\\Omega_{\\mathrm{I}}$" | ||
dis_mix_ratio ,R ,"Mixing ratio during the minimisation of $\\Omega_{\\mathrm{I}}$" | ||
dis_conv_tol ,R ,"The convergence tolerance for finding $\\Omega_{\\mathrm{I}}$" | ||
dis_conv_window ,I ,"The number of iterations over which convergence of $\\Omega_{\\mathrm{I}}$ is assessed." | ||
dis_spheres_num ,I ,"Number of spheres in k-space where disentaglement is performed" | ||
dis_spheres_first_wann ,I ,"Index of the first band to be considered a Wannier function" | ||
dis_spheres ,R ,"List of centres and radii, for disentanglement only in spheres" |
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Keyword ,Type ,Description | ||
postproc_setup ,L ,"To output the `seedname.nnkp` file" | ||
exclude_bands ,I ,"List of bands to exclude from the calculation" | ||
select_projections ,I ,"List of projections to use in Wannierisation" | ||
auto_projections ,L ,"To automatically generate initial projections" | ||
restart ,S ,"Restart from checkpoint file" | ||
iprint ,I ,"Output verbosity level" | ||
length_unit ,S ,"System of units to output lengths" | ||
wvfn_formatted ,L ,"Read the wavefunctions from a (un)formatted file" | ||
spin ,S ,"Which spin channel to read" | ||
devel_flag ,S ,"Flag for development use" | ||
timing_level ,I ,"Determines amount of timing information written to output" | ||
optimisation ,I ,"Optimisation level" | ||
translate_home_cell ,L ,"To translate final Wannier centres to home unit cell when writing xyz file" | ||
write_xyz ,L ,"To write atomic positions and final centres in xyz file format" | ||
write_vdw_data ,L ,"To write data for futher processing by w90vdw utility" | ||
write_hr_diag ,L ,"To write the diagonal elements of the Hamiltonian in the Wannier basis to `seedname.wout` (in eV)" |
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Keyword ,Type ,"Description" | ||
wannier_plot ,L ,"Plot the WF" | ||
wannier_plot_list ,I ,"List of WF to plot" | ||
wannier_plot_supercell ,I ,"Size of the supercell for plotting the WF" | ||
wannier_plot_format ,S ,"File format in which to plot the WF" | ||
wannier_plot_mode ,S ,"Mode in which to plot the WF, molecule or crystal" | ||
wannier_plot_radius ,R ,"Cut-off radius of WF\*" | ||
wannier_plot_scale ,R ,"Scaling parameter for cube files" | ||
wannier_plot_spinor_mode ,S ,"Quantity to plot for spinor WF" | ||
wannier_plot_spinor_phase ,L ,"Include the “phase” when plotting spinor WF" | ||
bands_plot ,L ,"Plot interpolated band structure" | ||
kpoint_path ,P ,"K-point path for the interpolated band structure" | ||
bands_num_points ,I ,"Number of points along the first section of the k-point path" | ||
bands_plot_format ,S ,"File format in which to plot the interpolated bands" | ||
bands_plot_project ,I ,"WF to project the band structure onto" | ||
bands_plot_mode ,S ,"Slater-Koster type interpolation or Hamiltonian cut-off" | ||
bands_plot_dim ,I ,"Dimension of the system" | ||
fermi_surface_plot ,L ,"Plot the Fermi surface" | ||
fermi_surface_num_points ,I ,"Number of points in the Fermi surface plot" | ||
fermi_energy ,P ,"The Fermi energy" | ||
fermi_energy_min ,P ,"Lower limit of the Fermi energy range" | ||
fermi_energy_max ,P ,"Upper limit of the Fermi energy range" | ||
fermi_energy_step ,R ,"Step for increasing the Fermi energy in the specified range" | ||
fermi_surface_plot_format ,S ,"File format for the Fermi surface plot" | ||
hr_plot ,L ,"This parameter is not used anymore. Use write_hr instead." | ||
write_hr ,L ,"Write the Hamiltonian in the WF basis" | ||
write_rmn ,L ,"Write the position operator in the WF basis" | ||
write_bvec ,L ,"Write to file the matrix elements of the bvectors and their weights" | ||
write_tb ,L ,"Write lattice vectors, Hamiltonian, and position operator in WF basis" | ||
hr_cutoff ,P ,"Cut-off for the absolute value of the Hamiltonian" | ||
dist_cutoff ,P ,"Cut-off for the distance between WF" | ||
dist_cutoff_mode ,S ,"Dimension in which the distance between WF is calculated" | ||
translation_centre_frac ,R ,"Centre of the unit cell to which final WF are translated" | ||
use_ws_distance ,L ,"Improve interpolation using minimum distance between WFs, see Chap. [Some notes on the interpolation](notes_interpolations.md)" | ||
ws_distance_tol ,R ,"Absolute tolerance for the distance to equivalent positions." | ||
ws_search_size ,I ,"Maximum extension in each direction of the super-cell of the Born-von Karmann cell to search for points inside the Wigner-Seitz cell" | ||
write_u_matrices ,L ,"Write $U^{(\\bm{k})}$ and $U^{dis(\\bm{k})}$ matrices to files" |
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Keyword ,Type ,Description | ||
num_wann ,I ,"Number of WF" | ||
num_bands ,I ,"Number of bands passed to the code" | ||
unit_cell_cart ,P ,"Unit cell vectors in Cartesian coordinates" | ||
atoms_cart \* ,P ,"Positions of atoms in Cartesian coordinates" | ||
atoms_frac \* ,R ,"Positions of atoms in fractional coordinates with respect to the lattice vectors" | ||
mp_grid ,I ,"Dimensions of the Monkhorst-Pack grid of k-points" | ||
kpoints ,R ,"List of k-points in the Monkhorst-Pack grid" | ||
gamma_only ,L ,"Wavefunctions from underlying ab initio calculation are manifestly real" | ||
spinors ,L ,"WF are spinors" | ||
shell_list ,I ,"Which shells to use in finite difference formula" | ||
search_shells ,I ,"The number of shells to search when determining finite difference formula" | ||
skip_B1_tests ,L ,"Check the condition B1 of Ref [@marzari-prb97]" | ||
nnkpts ,I ,"Explicit list of nearest-neighbour k-points" | ||
kmesh_tol ,R ,"The tolerance to control if two kpoint belong to the same shell" |
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Keyword ,Type ,"Description" | ||
transport ,L ,"Calculate quantum conductance and density of states" | ||
transport_mode ,S ,"Bulk or left-lead_conductor_right-lead calculation" | ||
tran_win_min ,P ,"Bottom of the energy window for transport calculation" | ||
tran_win_max ,P ,"Top of the energy window for transport calculation" | ||
tran_energy_step ,R ,"Sampling interval of the energy values" | ||
fermi_energy ,R ,"The Fermi energy" | ||
tran_num_bb ,I ,"Size of a bulk Hamiltonian" | ||
tran_num_ll ,I ,"Size of a left-lead Hamiltonian" | ||
tran_num_rr ,I ,"Size of a right-lead Hamiltonian" | ||
tran_num_cc ,I ,"Size of a conductor Hamiltonian" | ||
tran_num_lc ,I ,"Number of columns in a left-lead_conductor Hamiltonian" | ||
tran_num_cr ,I ,"Number of rows in a conductor_right-lead Hamiltonian" | ||
tran_num_cell_ll ,I ,"Number of unit cells in PL of left lead" | ||
tran_num_cell_rr ,I ,"Number of unit cells in PL of right lead" | ||
tran_num_bandc ,I ,"Half-bandwidth+1 of a band-diagonal conductor Hamiltonian" | ||
tran_write_ht ,L ,"Write the Hamiltonian for transport calculation" | ||
tran_read_ht ,L ,"Read the Hamiltonian for transport calculation" | ||
tran_use_same_lead ,L ,"Left and right leads are the same" | ||
tran_group_threshold ,R ,"Distance that determines the grouping of WFs" | ||
hr_cutoff ,P ,"Cut-off for the absolute value of the Hamiltonian" | ||
dist_cutoff ,P ,"Cut-off for the distance between WF" | ||
dist_cutoff_mode ,S ,"Dimension in which the distance between WF is calculated" | ||
one_dim_axis ,S ,"Extended direction for a one-dimensional system" | ||
translation_centre_frac ,R ,"Centre of the unit cell to which final WF are translated" |
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Keyword ,Type ,Description | ||
num_iter ,I ,"Number of iterations for the minimisation of $\\Omega$" | ||
num_cg_steps ,I ,"During the minimisation of $\\Omega$ the number of Conjugate Gradient steps before resetting to Steepest Descents" | ||
conv_window ,I ,"The number of iterations over which convergence of $\\Omega$ is assessed" | ||
conv_tol ,P ,"The convergence tolerance for finding $\\Omega$" | ||
precond ,L ,"Use preconditioning" | ||
conv_noise_amp ,R ,"The amplitude of random noise applied towards end of minimisation procedure" | ||
conv_noise_num ,I ,"The number of times random noise is applied" | ||
num_dump_cycles ,I ,"Control frequency of check-pointing" | ||
num_print_cycles ,I ,"Control frequency of printing" | ||
write_r2mn ,L ,"Write matrix elements of $r^2$ between WF to file" | ||
guiding_centres ,L ,"Use guiding centres" | ||
num_guide_cycles ,I ,"Frequency of guiding centres" | ||
num_no_guide_iter ,I ,"The number of iterations after which guiding centres are used" | ||
trial_step \* ,R ,"The trial step length for the parabolic line search during the minimisation of $\\Omega$" | ||
fixed_step \* ,R ,"The fixed step length to take during the minimisation of $\\Omega$, instead of doing a parabolic line search" | ||
use_bloch_phases \*\* ,L ,"To use phases for initial projections" | ||
site_symmetry\*\*\* ,L ,"To construct symmetry-adapted Wannier functions" | ||
symmetrize_eps\*\*\* ,R ,"The convergence tolerance used in the symmetry-adapted mode" | ||
slwf_num ,I ,"The number of objective WFs for selective localization" | ||
slwf_constrain ,L ,"Whether to constrain the centres of the objective WFs" | ||
slwf_lambda ,R ,"Value of the Lagrange multiplier for constraining the objective WFs" | ||
slwf_centres ,P ,"The centres to which the objective WFs are to be constrained" |
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