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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9205 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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67
doc/pair_eff.html
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@ -13,19 +13,26 @@
</H3>
<P><B>Syntax:</B>
</P>
<P>pair_style eff/cut cutoff limit_eradius pressure_with_evirials ecp type1 element1 type2 element2 ... typeN elementN
</P>
<UL><LI>cutoff = global cutoff for Coulombic interactions
<LI>limit_eradius = limit electron size (optional)
<LI>pressure_with_evirials = include electron virials in system pressure (optional)
<LI>type1 ... typeN = LAMMPS atom type
<LI>element1 ... element2 = element symbol
<PRE>pair_style eff/cut cutoff keyword args ...
</PRE>
<UL><LI>cutoff = global cutoff for Coulombic interactions
<LI>zero or more keyword/value pairs may be appended
<PRE>keyword = <I>limit/eradius</I> or <I>pressure/evirials</I> or <I>ecp</I>
<I>limit/eradius</I> args = none
<I>pressure/evirials</I> args = none
<I>ecp</I> args = type element type element ...
type = LAMMPS atom type (1 to Ntypes)
element = element symbol (e.g. H, Si)
</PRE>
</UL>
<P><B>Examples:</B>
</P>
<PRE>pair_style eff/cut 39.7
pair_style eff/cut 40.0 limit_eradius
pair_style eff/cut 40.0 limit_eradius pressure_with_evirials
pair_style eff/cut 40.0 limit/eradius
pair_style eff/cut 40.0 limit/eradius pressure/evirials
pair_style eff/cut 40.0 ecp 1 Si 3 C
pair_coeff * *
pair_coeff 2 2 20.0
@ -146,32 +153,34 @@ individual I,J type pair via the <A HREF = "pair_coeff.html">pair_coeff</A> comm
All type pairs use the same global cutoff specified in the pair_style
command.
</P>
<P>The <I>limit_eradius</I> and <I>pressure_with_evirials</I> settings are optional.
<HR>
<P>The <I>limit/eradius</I> and <I>pressure/evirials</I> keywrods are optional.
Neither or both must be specified. If not specified they are unset.
</P>
<P>The <I>limit_eradius</I> is used to restrain electron size from becoming
excessively diffuse at very high temperatures were the Gaussian wave
packet representation breaks down, and from expanding as free
particles to infinite size. If unset, electron radius is free to
increase without bounds. If set, a restraining
harmonic potential of the form E = 1/2k_ss^2 for s > L_box/2, where
k_s = 1 Hartrees/Bohr^2, is applied on the electron radius.
<P>The <I>limit/eradius</I> keyword is used to restrain electron size from
becoming excessively diffuse at very high temperatures were the
Gaussian wave packet representation breaks down, and from expanding as
free particles to infinite size. If unset, electron radius is free to
increase without bounds. If set, a restraining harmonic potential of
the form E = 1/2k_ss^2 for s > L_box/2, where k_s = 1 Hartrees/Bohr^2,
is applied on the electron radius.
</P>
<P>The <I>pressure_with_evirials</I> is used to control between two types of pressure
computation: if unset, the computed pressure does not include the
electronic radial virials contributions to the total pressure (scalar
or tensor). If set, the computed pressure will include the
electronic radial virial contributions to the total pressure (scalar
and tensor).
<P>The <I>pressure/evirials</I> keyword is used to control between two types
of pressure computation: if unset, the computed pressure does not
include the electronic radial virials contributions to the total
pressure (scalar or tensor). If set, the computed pressure will
include the electronic radial virial contributions to the total
pressure (scalar and tensor).
</P>
<P>The <I>ecp</I> is used to associate an ECP representation for a particular
atom type. The ECP captures the orbital overlap between a core pseudo
particle and valence electrons within the Pauli repulsion. A list of
type:element-symbol pairs may be provided for all ECP representations,
after the "ecp" keyword.
<P>The <I>ecp</I> keyword is used to associate an ECP representation for a
particular atom type. The ECP captures the orbital overlap between a
core pseudo particle and valence electrons within the Pauli repulsion.
A list of type:element-symbol pairs may be provided for all ECP
representations, after the "ecp" keyword.
</P>
<P>IMPORTANT NOTE: Default ECP parameters are provided for C, N, O, Al,
and Si. Users can modify these using the <I>pair_coeff</I> command as
and Si. Users can modify these using the pair_coeff command as
exemplified above. For this, the User must distinguish between two
different functional forms supported, one that captures the orbital
overlap assuming the s-type core interacts with an s-like valence

64
doc/pair_eff.txt
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@ -10,19 +10,23 @@ pair_style eff/cut command :h3
[Syntax:]
pair_style eff/cut cutoff limit_eradius pressure_with_evirials ecp type1 element1 type2 element2 ... typeN elementN
cutoff = global cutoff for Coulombic interactions
limit_eradius = limit electron size (optional)
pressure_with_evirials = include electron virials in system pressure (optional)
type1 ... typeN = LAMMPS atom type
element1 ... element2 = element symbol :ul
pair_style eff/cut cutoff keyword args ... :pre
cutoff = global cutoff for Coulombic interactions :ulb,l
zero or more keyword/value pairs may be appended :l
keyword = {limit/eradius} or {pressure/evirials} or {ecp}
{limit/eradius} args = none
{pressure/evirials} args = none
{ecp} args = type element type element ...
type = LAMMPS atom type (1 to Ntypes)
element = element symbol (e.g. H, Si) :pre
:ule
[Examples:]
pair_style eff/cut 39.7
pair_style eff/cut 40.0 limit_eradius
pair_style eff/cut 40.0 limit_eradius pressure_with_evirials
pair_style eff/cut 40.0 limit/eradius
pair_style eff/cut 40.0 limit/eradius pressure/evirials
pair_style eff/cut 40.0 ecp 1 Si 3 C
pair_coeff * *
pair_coeff 2 2 20.0
@ -143,32 +147,34 @@ individual I,J type pair via the "pair_coeff"_pair_coeff.html command.
All type pairs use the same global cutoff specified in the pair_style
command.
The {limit_eradius} and {pressure_with_evirials} settings are optional.
:line
The {limit/eradius} and {pressure/evirials} keywrods are optional.
Neither or both must be specified. If not specified they are unset.
The {limit_eradius} is used to restrain electron size from becoming
excessively diffuse at very high temperatures were the Gaussian wave
packet representation breaks down, and from expanding as free
particles to infinite size. If unset, electron radius is free to
increase without bounds. If set, a restraining
harmonic potential of the form E = 1/2k_ss^2 for s > L_box/2, where
k_s = 1 Hartrees/Bohr^2, is applied on the electron radius.
The {limit/eradius} keyword is used to restrain electron size from
becoming excessively diffuse at very high temperatures were the
Gaussian wave packet representation breaks down, and from expanding as
free particles to infinite size. If unset, electron radius is free to
increase without bounds. If set, a restraining harmonic potential of
the form E = 1/2k_ss^2 for s > L_box/2, where k_s = 1 Hartrees/Bohr^2,
is applied on the electron radius.
The {pressure_with_evirials} is used to control between two types of pressure
computation: if unset, the computed pressure does not include the
electronic radial virials contributions to the total pressure (scalar
or tensor). If set, the computed pressure will include the
electronic radial virial contributions to the total pressure (scalar
and tensor).
The {pressure/evirials} keyword is used to control between two types
of pressure computation: if unset, the computed pressure does not
include the electronic radial virials contributions to the total
pressure (scalar or tensor). If set, the computed pressure will
include the electronic radial virial contributions to the total
pressure (scalar and tensor).
The {ecp} is used to associate an ECP representation for a particular
atom type. The ECP captures the orbital overlap between a core pseudo
particle and valence electrons within the Pauli repulsion. A list of
type:element-symbol pairs may be provided for all ECP representations,
after the "ecp" keyword.
The {ecp} keyword is used to associate an ECP representation for a
particular atom type. The ECP captures the orbital overlap between a
core pseudo particle and valence electrons within the Pauli repulsion.
A list of type:element-symbol pairs may be provided for all ECP
representations, after the "ecp" keyword.
IMPORTANT NOTE: Default ECP parameters are provided for C, N, O, Al,
and Si. Users can modify these using the {pair_coeff} command as
and Si. Users can modify these using the pair_coeff command as
exemplified above. For this, the User must distinguish between two
different functional forms supported, one that captures the orbital
overlap assuming the s-type core interacts with an s-like valence