pymatgen.command_line.vampire_caller module¶
-
class
VampireCaller(ordered_structures, energies, mc_box_size=4.0, equil_timesteps=2000, mc_timesteps=4000, save_inputs=False, hm=None, user_input_settings=None)[source]¶ Bases:
objectRun Vampire on a material with magnetic ordering and exchange parameter information to compute the critical temperature with classical Monte Carlo.
user_input_settings is a dictionary that can contain: * start_t (int): Start MC sim at this temp, defaults to 0 K. * end_t (int): End MC sim at this temp, defaults to 1500 K. * temp_increment (int): Temp step size, defaults to 25 K.
- Parameters
ordered_structures (list) – Structure objects with magmoms.
energies (list) – Energies of each relaxed magnetic structure.
mc_box_size (float) – x=y=z dimensions (nm) of MC simulation box
equil_timesteps (int) – number of MC steps for equilibrating
mc_timesteps (int) – number of MC steps for averaging
save_inputs (bool) – if True, save scratch dir of vampire input files
hm (HeisenbergMapper) – object already fit to low energy magnetic orderings.
user_input_settings (dict) – optional commands for VAMPIRE Monte Carlo
sgraph (StructureGraph) – Ground state graph.
unique_site_ids (dict) – Maps each site to its unique identifier
nn_interacations (dict) – {i: j} pairs of NN interactions between unique sites.
ex_params (dict) – Exchange parameter values (meV/atom)
mft_t (float) – Mean field theory estimate of critical T
mat_name (str) – Formula unit label for input files
mat_id_dict (dict) – Maps sites to material id # for vampire indexing.