compute spin command
compute ID group-ID spin
ID, group-ID are documented in compute command
spin = style name of this compute command
compute out_mag all spin
Define a computation that calculates magnetic quantities for a system of atoms having spins.
This compute calculates the following 6 magnetic quantities:
the three first quantities are the x,y and z coordinates of the total magnetization,
the fourth quantity is the norm of the total magnetization,
The fifth quantity is the magnetic energy (in eV),
The sixth one is referred to as the spin temperature, according to the work of (Nurdin).
The simplest way to output the results of the compute spin calculation is to define some of the quantities as variables, and to use the thermo and thermo_style commands, for example:
compute out_mag all spin variable mag_z equal c_out_mag variable mag_norm equal c_out_mag variable temp_mag equal c_out_mag thermo 10 thermo_style custom step v_mag_z v_mag_norm v_temp_mag
This series of commands evaluates the total magnetization along z, the norm of the total magnetization, and the magnetic temperature. Three variables are assigned to those quantities. The thermo and thermo_style commands print them every 10 timesteps.
The array values are “intensive”. The array values will be in metal units (units).
The spin compute is part of the SPIN package. This compute is only enabled if LAMMPS was built with this package. See the Build package doc page for more info. The atom_style has to be “spin” for this compute to be valid.
(Nurdin) Nurdin and Schotte Phys Rev E, 61(4), 3579 (2000)