solution_structures.in

# Set of the structure type (vacancy, melting, simple_solid_solution)
type_of_structure  melting

# Parameters common for any structure type
#******************************************************************
# Set of matrix and solute elements 
# (symbol, atomic mass, lattice parameter, bulk modulus, sort, concentration (for solute elements))
matrix_atom        V    50.9415    3.028    180    2    
solute_atom_1      Ti   47.867     3.254    106    1    0.1
solute_atom_2      Fe   55.847     2.860    169    3    0.2
number_of_elements 3

# Set of the interatomic potentials
pot1             Ti_20_24_ZBL
pot2             V_10_2_ZBL
pot12            Ti_20_24_V_10_2
# Level of folder nesting
level            3

# Maximal distance from center of the initial cell to any solute atom
max_distance_center_solute  1000

# Is change of sort of the matrix elemet needed?
switch_i_sort_at         True

# Path to file with initial lattice
path_to_initial_file        ./at_melt_V

# Number of randon configurations for choosen concentrations of solute elements
number_of_solution_configs    2

# Set of nodes' names list for calculations and name of the computational cluster
cluster         knit
list_of_nodes   node13,node14,node15,node16,node17,node18,node19
*******************************************************************

# Parameters need for structure type melting
#==================================================================
# Location of the interface 
interface_position_z     0.0
#==================================================================

# Parameters need for structure type vacancy
#------------------------------------------------------------------
md0_vol_defect_need           False
n_cycle_vol_defect            5000
#bulk_modulus                 150.
t_step                        3.
max_distance_vacancy_solute   4.3
#------------------------------------------------------------------