diff --git a/doc/fix_atom_swap.html b/doc/fix_atom_swap.html index 6ad468a649..822d853437 100644 --- a/doc/fix_atom_swap.html +++ b/doc/fix_atom_swap.html @@ -32,7 +32,7 @@ <LI>keyword = <I>types</I> or <I>delta_mu</I> or <I>ke</I> or <I>semi-grand</I> or <I>region</I> <PRE> <I>types</I> values = two or more atom types - <I>delta_mu</I> values = number_of_types-1 relative chemical potentials + <I>delta_mu</I> values = number_of_types-1 relative chemical potentials (energy units) <I>ke</I> value = <I>no</I> or <I>yes</I> <I>no</I> = no conservation of kinetic energy after atom swaps <I>yes</I> = kinetic energy is conserved after atom swaps @@ -78,17 +78,17 @@ ensures that the kinetic energy of each atom is the same after the swap as it was before the swap, even though the atom masses have changed. </P> <P>The <I>semi-grand</I> keyword can be set to <I>yes</I> to switch to the semi-grand -canonical ensemble, meaning that the total number of each particle type -does not need to be conserved. The default is <I>no</I>, which means that the -only kind of swap allowed exchanges an atom of one type with an atom of a -different given type. In other words, the relative mole fractions of the -swapped atoms remains constant. Whereas in the semi-grand canonical ensemble, -the composition of the system can change. Note that when using <I>semi-grand</I>, -all atoms in the fix group are eligible for attempted conversion to one of -the given types, even if its current type is not one of the given types. -An attempt is made to switch the selected atom to one of the listed -<I>types</I> with equal probability. Acceptance of each attempt depends upon the -Metropolis criterion. +canonical ensemble as discussed in <A HREF = "#Sadigh">(Sadigh)</A>. This means that the +total number of each particle type does not need to be conserved. The default +is <I>no</I>, which means that the only kind of swap allowed exchanges an atom of +one type with an atom of a different given type. In other words, the relative +mole fractions of the swapped atoms remains constant. Whereas in the +semi-grand canonical ensemble, the composition of the system can change. Note +that when using <I>semi-grand</I>, all atoms in the fix group are eligible for +attempted conversion to one of the given types, even if its current type is +not one of the given types. An attempt is made to switch the selected atom to +one of the listed <I>types</I> with equal probability. Acceptance of each attempt +depends upon the Metropolis criterion. </P> <P>The <I>delta_mu</I> keyword allows users to specify non-zero chemical potentials for each of the atom types. All chemical potentials are relative to the first @@ -185,4 +185,9 @@ all atom types. </P> <HR> +<A NAME = "Sadigh"></A> + +<P><B>(Sadigh)</B> B Sadigh, P Erhart, A Stukowski, A Caro, E Martinez, and +L Zepeda-Ruiz, Phys. Rev. B, 85, 184203 (2012). +</P> </HTML> diff --git a/doc/fix_atom_swap.txt b/doc/fix_atom_swap.txt index 0edc461b16..1b2aec58f7 100644 --- a/doc/fix_atom_swap.txt +++ b/doc/fix_atom_swap.txt @@ -21,7 +21,7 @@ T = scaling temperature of the MC swaps (temperature units) :l one or more keyword/value pairs may be appended to args :l keyword = {types} or {delta_mu} or {ke} or {semi-grand} or {region} :l {types} values = two or more atom types - {delta_mu} values = number_of_types-1 relative chemical potentials + {delta_mu} values = number_of_types-1 relative chemical potentials (energy units) {ke} value = {no} or {yes} {no} = no conservation of kinetic energy after atom swaps {yes} = kinetic energy is conserved after atom swaps @@ -66,17 +66,17 @@ ensures that the kinetic energy of each atom is the same after the swap as it was before the swap, even though the atom masses have changed. The {semi-grand} keyword can be set to {yes} to switch to the semi-grand -canonical ensemble, meaning that the total number of each particle type -does not need to be conserved. The default is {no}, which means that the -only kind of swap allowed exchanges an atom of one type with an atom of a -different given type. In other words, the relative mole fractions of the -swapped atoms remains constant. Whereas in the semi-grand canonical ensemble, -the composition of the system can change. Note that when using {semi-grand}, -all atoms in the fix group are eligible for attempted conversion to one of -the given types, even if its current type is not one of the given types. -An attempt is made to switch the selected atom to one of the listed -{types} with equal probability. Acceptance of each attempt depends upon the -Metropolis criterion. +canonical ensemble as discussed in "(Sadigh)"_#Sadigh. This means that the +total number of each particle type does not need to be conserved. The default +is {no}, which means that the only kind of swap allowed exchanges an atom of +one type with an atom of a different given type. In other words, the relative +mole fractions of the swapped atoms remains constant. Whereas in the +semi-grand canonical ensemble, the composition of the system can change. Note +that when using {semi-grand}, all atoms in the fix group are eligible for +attempted conversion to one of the given types, even if its current type is +not one of the given types. An attempt is made to switch the selected atom to +one of the listed {types} with equal probability. Acceptance of each attempt +depends upon the Metropolis criterion. The {delta_mu} keyword allows users to specify non-zero chemical potentials for each of the atom types. All chemical potentials are relative to the first @@ -172,3 +172,8 @@ The option defaults are ke = yes, semi-grand = no, delta_mu = 0.0 for all atom types. :line + +:link(Sadigh) +[(Sadigh)] B Sadigh, P Erhart, A Stukowski, A Caro, E Martinez, and +L Zepeda-Ruiz, Phys. Rev. B, 85, 184203 (2012). +