diff --git a/doc/src/Eqs/pair_spin_exchange_interaction.jpg b/doc/src/Eqs/pair_spin_exchange_interaction.jpg index c70d8a6554..269be6c155 100644 Binary files a/doc/src/Eqs/pair_spin_exchange_interaction.jpg and b/doc/src/Eqs/pair_spin_exchange_interaction.jpg differ diff --git a/doc/src/Eqs/pair_spin_exchange_interaction.tex b/doc/src/Eqs/pair_spin_exchange_interaction.tex index f20b3e5740..8bb58e0885 100644 --- a/doc/src/Eqs/pair_spin_exchange_interaction.tex +++ b/doc/src/Eqs/pair_spin_exchange_interaction.tex @@ -1,11 +1,15 @@ \documentclass[preview]{standalone} \usepackage{varwidth} \usepackage[utf8x]{inputenc} -\usepackage{amsmath,amssymb,amsthm,bm} +\usepackage{amsmath, amssymb, graphics, setspace} + \begin{document} \begin{varwidth}{50in} \begin{equation} - \bm{H}_{ex} ~=~ -\sum_{i,j,i\neq j}^{N} {J} \left(r_{ij} \right)\, \vec{s}_{i}\cdot \vec{s}_{j} \nonumber + H_{ex} = + -\sum_{i,j}^N J_{ij} (r_{ij}) \,\vec{s}_i \cdot \vec{s}_j + %&{\rm ~if~}& \vec{m}_i^I \times \vec{m}_i^F + , \nonumber \end{equation} \end{varwidth} \end{document} diff --git a/doc/src/compute_spin.txt b/doc/src/compute_spin.txt index 0824a70dd0..dddbc856c4 100644 --- a/doc/src/compute_spin.txt +++ b/doc/src/compute_spin.txt @@ -24,17 +24,15 @@ compute out_mag all spin :pre Define a computation that calculates magnetic quantities for a system of atoms having spins. -This compute calculates 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. +This compute calculates the following 6 magnetic quantities: +the three first quantities are the x,y and z coordinates of the total +magnetization, :ulb,l +the fourth quantity is the norm of the total magnetization, :l +The fifth quantity is the magnetic energy (in eV), :l The sixth one is referred to as the spin temperature, according -to the work of "(Nurdin)"_#Nurdin1. +to the work of "(Nurdin)"_#Nurdin1. :l +:ule 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 diff --git a/doc/src/pair_spin_exchange.txt b/doc/src/pair_spin_exchange.txt index 76a6d508d2..7bc6b5fef7 100644 --- a/doc/src/pair_spin_exchange.txt +++ b/doc/src/pair_spin_exchange.txt @@ -30,14 +30,15 @@ pairs of magnetic spins: :c,image(Eqs/pair_spin_exchange_interaction.jpg) where si and sj are two neighboring magnetic spins of two particles, -rij = ri - rj is the inter-atomic distance between the two particles, +rij = |ri - rj| is the inter-atomic distance between the two particles, and J(rij) is a function defining the intensity and the sign of the exchange interaction for different neighboring shells. This function is defined as: :c,image(Eqs/pair_spin_exchange_function.jpg) where a, b and d are the three constant coefficients defined in the associated -"pair_coeff" command (see below for more explanations). +"pair_coeff" command, and Rc is the radius cutoff associated to +the pair interaction (see below for more explanations). The coefficients a, b, and d need to be fitted so that the function above matches with the value of the exchange interaction for the N neighbor shells taken into account. diff --git a/src/SPIN/compute_spin.cpp b/src/SPIN/compute_spin.cpp index 6f1e72ef7e..7d7fb56e1c 100644 --- a/src/SPIN/compute_spin.cpp +++ b/src/SPIN/compute_spin.cpp @@ -129,7 +129,8 @@ void ComputeSpin::compute_vector() magtot[2] *= scale; magtot[3] = sqrt((magtot[0]*magtot[0])+(magtot[1]*magtot[1])+(magtot[2]*magtot[2])); spintemperature = hbar*tempnumtot; - spintemperature /= (kb*tempdenomtot); + // spintemperature /= (kb*tempdenomtot); + spintemperature /= (2.0*kb*tempdenomtot); vector[0] = magtot[0]; vector[1] = magtot[1];