Syntax

parOut = sw_fstat(state, parIn, T, E, M, nExt)

Description

parOut = sw_fstat(state, parIn, T, E, M, nExt) calculates statistical properties of different physical variables over several sampled state. The function is called by spinw.anneal.

Input Arguments

state
Defines the task of the function.
  • 1 Initialize the parOut structure.
  • 2 Store the parameters of the physical state.
  • 3 Calculate physical properties from the variable statistics.
parIn
Same as parOut.
T
Temperature of the system, row vector with number of elements.
E
Energy of the system, row vector with number of elements.
M
Magnetic moment of every atom in a matrix with dimensions of .
nExt
Size of the magnetic supercell, column vector of 3 integers.
kB
Boltzmann constant, units of temperature.

Output Arguments

parOut
Output parameter structure with the following fields:
  • nStat The number of evaluated states.
  • M averaged over all magnetic moment stored in a matrix with dimensions of .
  • M2 averaged over all magnetic moment stored in a matrix with dimensions of .
  • E summed over all magnetic moment.
  • E2 summed over all magnetic moment.
For the final execution, the following parameters are calculated:
parOut
Array of struct with number of elements:
  • avgM Average components of the magnetisation over runs, matrix with dimensions of .
  • stdM Standard deviation of the mgnetisation components over runs, matrix with dimensions of .
  • avgE Average system energy per spin over runs, scalar.
  • stdE Standard deviation of the system energy per spin over runs, scalar.
  • T Final temperature of the sample.
  • Cp Heat capacity of the sample: .
  • Chi Magnetic susceptibility of the sample: .

See Also

spinw.anneal