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pscrozi 2015-01-29 18:33:01 +00:00
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29
doc/fix_atom_swap.html
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@ -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>

29
doc/fix_atom_swap.txt
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@ -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).