Embedded Files
Keyword descriptions below obey the following conventions: N - integer constant, R - real constant, C(n) - character constant of the maximum length n, L- logical variable. Curly brackets {} imply optional arguments. Unless otherwise specified, the units are the following: [l]=angstrom, [E]=electronvolts, [T]=K, [P]=GPa,[q]=electron charge, [m]=a.m.u.
Note: These key words must be present in the phonons_input.dat file, or PhonTS will terminate with the error!
At least one of these (or ab initio) keywords must be present in the phonons_input.dat file, or PhonTS will terminate with an error!
These keywords control parameters of different electrostatic methods
These keywords control what kind of calculations are to be performed.
Important keywords
These are the keywords that control the solution of the BTE.
These keywords control parameters of the core-shell calculations
Controls over the structure minimization
Performance keywords
Parallelization/memory allocations keywords
Ab Initio keywords
Ab initio/interface to other codes related keywords
External conditions keywords
Keywords that control external parameteres, namely temperature and pressure
Service keywords
Keywords that control output, as well as various other useful things
Important keywords
D3_cutoff
kpoints
ASR_3der
Isotope
Sample_size
cut_optical
shift_optical
energy_cutoff
neglect_3b
do_min_therm_cond
do_perturbation
do_classical
mixing
iter_steps
numerical_2der
var_finish
numerical_3der
Performance keywords
kspace_parall
low_mem
Ab Initio keywords
AbInitio
delta
FP_interface
new_filename
External conditions keywords
Temperature
Pressure
Service keywords
printout
print_vectors
Supercell
randomize
delta_k
do_dispersion
pdos
number_proj
proj_dos_atom_list
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