From 6f3946bab5e10bffcedfe8079683c6b577de1c61 Mon Sep 17 00:00:00 2001 From: sjplimp Date: Mon, 6 Jul 2015 14:03:53 +0000 Subject: [PATCH] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13517 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- doc/boundary.html | 22 +++- doc/boundary.txt | 22 +++- doc/pair_bop.html | 330 ++++++++++++++++++++++------------------------ doc/pair_bop.txt | 302 ++++++++++++++++++++---------------------- 4 files changed, 336 insertions(+), 340 deletions(-) diff --git a/doc/boundary.html b/doc/boundary.html index 602a3d4f0d..a427194ee1 100644 --- a/doc/boundary.html +++ b/doc/boundary.html @@ -49,16 +49,26 @@ style must be applied to both faces of a dimension.

The styles f, s, and m mean the box is non-periodic, so that particles do not interact across the boundary and do not move from one -side of the box to the other. For style f, the position of the face -is fixed. If an atom moves outside the face it may be lost. For -style s, the position of the face is set so as to encompass the +side of the box to the other. +

+

For style f, the position of the face is fixed. If an atom moves +outside the face it will be deleted on the next timestep that +reneighboring occurs. This will typically generate an error unless +you have set the thermo_modify lost option to +allow for lost atoms. +

+

For style s, the position of the face is set so as to encompass the atoms in that dimension (shrink-wrapping), no matter how far they -move. For style m, shrink-wrapping occurs, but is bounded by the -value specified in the data or restart file or set by the +move. +

+

For style m, shrink-wrapping occurs, but is bounded by the value +specified in the data or restart file or set by the create_box command. For example, if the upper z face has a value of 50.0 in the data file, the face will always be positioned at 50.0 or above, even if the maximum z-extent of all the -atoms becomes less than 50.0. +atoms becomes less than 50.0. This can be useful if you start a +simulation with an empty box or if you wish to leave room on one side +of the box, e.g. for atoms to evaporate from a surface.

For triclinic (non-orthogonal) simulation boxes, if the 2nd dimension of a tilt factor (e.g. y for xy) is periodic, then the periodicity is diff --git a/doc/boundary.txt b/doc/boundary.txt index ec559d7f2f..e832a74d24 100644 --- a/doc/boundary.txt +++ b/doc/boundary.txt @@ -44,16 +44,26 @@ style must be applied to both faces of a dimension. The styles {f}, {s}, and {m} mean the box is non-periodic, so that particles do not interact across the boundary and do not move from one -side of the box to the other. For style {f}, the position of the face -is fixed. If an atom moves outside the face it may be lost. For -style {s}, the position of the face is set so as to encompass the +side of the box to the other. + +For style {f}, the position of the face is fixed. If an atom moves +outside the face it will be deleted on the next timestep that +reneighboring occurs. This will typically generate an error unless +you have set the "thermo_modify lost"_thermo_modify.html option to +allow for lost atoms. + +For style {s}, the position of the face is set so as to encompass the atoms in that dimension (shrink-wrapping), no matter how far they -move. For style {m}, shrink-wrapping occurs, but is bounded by the -value specified in the data or restart file or set by the +move. + +For style {m}, shrink-wrapping occurs, but is bounded by the value +specified in the data or restart file or set by the "create_box"_create_box.html command. For example, if the upper z face has a value of 50.0 in the data file, the face will always be positioned at 50.0 or above, even if the maximum z-extent of all the -atoms becomes less than 50.0. +atoms becomes less than 50.0. This can be useful if you start a +simulation with an empty box or if you wish to leave room on one side +of the box, e.g. for atoms to evaporate from a surface. For triclinic (non-orthogonal) simulation boxes, if the 2nd dimension of a tilt factor (e.g. y for xy) is periodic, then the periodicity is diff --git a/doc/pair_bop.html b/doc/pair_bop.html index 6ea07991a0..ec1ff3172b 100644 --- a/doc/pair_bop.html +++ b/doc/pair_bop.html @@ -15,23 +15,21 @@ 

pair_style bop keyword ...
-

Examples:

-
pair_style bop
+
pair_style bop 
 pair_coeff * * ../potentials/CdTe_bop Cd Te
-pair_style bop table save
+pair_style bop 4.90 save
 pair_coeff * * ../potentials/CdTe.bop.table Cd Te Te
-communicate single cutoff 14.70 
+comm_modify cutoff 14.70 
 

 
Description:
 

@@ -39,12 +37,10 @@ communicate single cutoff 14.70
 quantum mechanical theory incorporating both sigma and pi bondings.
 By analytically deriving the BOP from quantum mechanical theory its
 transferability to different phases can approach that of quantum
-mechanical methods.  This particlular BOP is extremely effective at
-modeling III-V and II-VI compounds such as GaAs and CdTe.  This
-potential is similar to the original BOP developed by Pettifor
-(Pettifor_1, Pettifor_2,
-Pettifor_3) and later updated by Murdick, Zhou, and Ward
-(Murdick, Ward).
+mechanical methods.  This potential is similar to the original BOP
+developed by Pettifor (Pettifor_1,
+Pettifor_2, Pettifor_3) and later updated
+by Murdick, Zhou, and Ward (Murdick, Ward).
 

 
The BOP potential consists of three terms:
 

@@ -81,49 +77,24 @@ levels of the recursive representations for both the sigma and the pi
 bond-orders. Bond-order terms can be understood in terms of molecular
 orbital hopping paths based upon the Cyrot-Lackmann theorem
 (Pettifor_1).  The sigma bond-order with a half-full
-valence band filling.  This pi bond-order expression also contains
-also contains a three-member ring term that allows implementation of
-an asymmetric density of states, which helps to either stabilize or
-destabilize close-packed structures.  The pi bond-order includes
-hopping paths of length 4.  This enables the incorporation of dihedral
-angles effects.
+valence shell is used to interpolate the bond-order expressiont that
+incorporated explicite valance band filling.  This pi bond-order
+expression also contains also contains a three-member ring term that
+allows implementation of an asymmetric density of states, which helps
+to either stabilize or destabilize close-packed structures.  The pi
+bond-order includes hopping paths of length 4.  This enables the
+incorporation of dihedral angles effects.
 

-
The cutoffs for the various interactions are defined in the BOP
-potential file.
+
One option can be specified as a keyword with the
+pair_style command.
 

-
IMPORTANT NOTE: You must use the communicate cutoff
-command to insure ghost atoms are acquired at a distance 3x further
-than the largest BOP cutoff (for a particular pair of elements).
-E.g. if the BOP cutoff is 4.9 Angstroms, then the ghost atom
-communication needs to be 14.7 Angstroms or greater as in the example
-above.  This is because the BOP formulation uses neighbors of
-neighbors of neighbors to enumerate all the required many-body
-interactions.  LAMMPS will generate an error if you do not use an
-appropriate setting for the communicate cutoff
-command.
-

-
Several options can be specified as keywords with the pair_style
-command.
-

-
The table keyword tells LAMMPS what format the BOP potential file is
-in.  The default is a non-tabulated form.  If the table keyword is
-used, the file is in a tabulated form containing pre-tabulated pair
-functions for phi_ij(r_ij), beta_(sigma,ij)(r_ij), and
-beta_(pi,ij)(r_ij).  This allows you to use your own functional
-form for various interactions.
-

-
The save keyword gives you the option to calculate and store in
-advance a set of distances, angles, and derivatives of angles.  The
-default is to not do this, but to calculate the various quantities
-on-the-fly each time they are needed.  The former may be faster, but
-takes more memory.  The latter requires less memory, but may be
-slower.  It is best to test this option to see if it makes a
-difference on your machine for the specific problem you are modeling.
-

-
The sigmaoff keyword optimizes the BOP equations for the case of
-a_sigma = 0.  For some published BOP potentials, a_sigma = 0 and
-several terms in the BOP equationas drop out.  If this is the case,
-specifying sigmaoff will typically speed up the BOP pair style.
+
The save keyword gives you the option to calculate in advance and
+store a set of distances, angles, and derivatives of angles.  The
+default is to not do this, but to calculate them on-the-fly each time
+they are needed.  The former may be faster, but takes more memory.
+The latter requires less memory, but may be slower.  It is best to
+test this option to optimize the speed of BOP for your particular
+system configuration.
 

 

 
@@ -136,9 +107,6 @@ where N is the number of LAMMPS atom types:
 
-
See the pair_coeff doc page for alternate ways
-to specify the path for the potential file.
-

 
As an example, imagine the CdTe.bop file has BOP values for Cd
 and Te.  If your LAMMPS simulation has 4 atoms types and you want the
 1st 3 to be Cd, and the 4th to be Te, you would use the following
@@ -149,129 +117,31 @@ pair_coeff command:
 
The 1st 2 arguments must be * * so as to span all LAMMPS atom types.
 The first three Cd arguments map LAMMPS atom types 1,2,3 to the Cd
 element in the BOP file.  The final Te argument maps LAMMPS atom type
-4 to the Te element in the BOP file.  If a mapping value is specified
-as NULL, the mapping is not performed.  This can be used when a
-bop potential is used as part of the hybrid pair style.  The
-NULL values are placeholders for atom types that will be used with
-other potentials.
+4 to the Te element in the BOP file.
 

 
BOP files in the potentials directory of the LAMMPS distribution
-have a ".bop" or ".bop.table" suffix, depending on whether they are of
-the non-tabulated or tabulated form, as described above.
+have a ".bop" suffix.  The potentials are in tabulated form containing 
+pre-tabulated pair functions for phi_ij(r_ij), beta_(sigma,ij)(r_ij),
+and beta_pi,ij)(r_ij).
 

-
The parameters/coefficients format for the both kinds of BOP files are
-given below with variables matching the formulation of Ward
-(Ward). Each header line containing a ":" is preceded by a
-blank line.
-

-
-
The first two lines are followed by N lines containing the atomic 
-number and mass of each element.
+
The parameters/coefficients format for the different kinds of BOP
+files are given below with variables matching the formulation of Ward
+(Ward) and Zhou (Zhou). Each header line containing a
+":" is preceded by a blank line.
 

 

 
-
Non-tabulated potential file format:
+
No angular table file format:
 

-
Following the definition of the elements is the block of global 
-variables for spline and quadratic fits of THETA_(S,ij) and its 
-components THETA_0, THETA_1, and S.
-

-
-
The next block contains constants for the environment depend
-promotional energy for sp-valent systems, each of which are species
-dependent.  Refer to Pettifor (Pettifor_3) for constant
-definitions.  As well as one species dependent parameter p_pi.
-

-
-
Following the ptrs header there are N lines for e_1-e_N containing 
-(A_ij)^(mu*nu), delta^mu, p_pi
-

-
-
The next block contains constants for the pair interactions.
-

-
-
Following the header the block contains a series of constants for the 
-number of pair interaction types, the block will be broken up into 
-parameters for e_i-e_j with i=0->N, j=i->N.  Each single interaction 
-section for this block will contain (see Ward for parameter 
-definitions):
-

-
-
The next block contains tris.
-

-
-
Following the header there is a line for each three body interaction 
-types as e_j-e_i-e_k with i->N, j->N, k=j->N
-

-
-
This would be the end of the potential parameter file without pre-
-tabulated data.
-

-

-
-
Tabulated potential file format:
-

-
The parameters/coefficients format for the BOP potentials input file 
-containing pre-tabulated functions of is given below with variables 
-matching the formulation of Ward (Ward).
+
The parameters/coefficients format for the BOP potentials input file
+containing pre-tabulated functions of g is given below with variables
+matching the formulation of Ward (Ward).  This format also
+assumes the angular functions have the formulation of (Ward).
 

 
-
The first two lines are followed by N lines containing the atomic 
-number and mass of each element THETA_0 and THETA_1 (see 
-Ward).
+
The first line is followed by N lines containing the atomic 
+number, mass, and element symbol of each element.
 

 
Following the definition of the elements several global variables for 
 the tabulated functions are given.
@@ -382,6 +252,120 @@ i=0->N, j=i->N
 
 

 
+
Angular spline table file format:
+

+
The parameters/coefficients format for the BOP potentials input file
+containing pre-tabulated functions of g is given below with variables
+matching the formulation of Ward (Ward).  This format also
+assumes the angular functions have the formulation of (Zhou).
+

+
+
The first line is followed by N lines containing the atomic 
+number, mass, and element symbol of each element.
+

+
Following the definition of the elements several global variables for 
+the tabulated functions are given.
+

+
+
Following this N lines for e_1-e_N containing p_pi.
+

+
+
The next section contains several pair constants for the number of 
+interaction types e_i-e_j, with i=1->N, j=i->N
+

+
+
The next section contains a line for each three body interaction type 
+e_j-e_i-e_k with i=0->N, j=0->N, k=j->N
+

+
  • Line 1: g0, g1, g2... (These are coefficients for 
+the angular spline of the g_(sigma,jik)(THETA_ijk) for e_1-e_1-e_1 interaction. 
+The function can contain up to 10 term thus 10 constants.  The first line
+can contain up to five constants.  If the spline has more than five terms
+the second g0, g1, g2 (for e_1-e_1-e_2) 
+
+
    The rest of the table has the same structure as the previous section
+(see above).
+
    
+
    
+
+
    Angular no-spline table file format:
+
    
+
    The parameters/coefficients format for the BOP potentials input file
+containing pre-tabulated functions of g is given below with variables
+matching the formulation of Ward (Ward).  This format also
+assumes the angular functions have the formulation of (Zhou).
+
    
+
    • Line 1: # elements N 
+
    
+
    The first two lines are followed by N lines containing the atomic 
+number, mass, and element symbol of each element.
+
    
+
    Following the definition of the elements several global variables for 
+the tabulated functions are given.
+
    
+
    • Line 1: nr, ntheta, nBOt (nr is the number of divisions the radius is broken 
+into for function tables and MUST be a factor of 5; ntheta is the number of
+divisions for the tabulated values of the g angular function; nBOt is the number 
+of divisions for the tabulated values of THETA_(S,ij) 
+
+
    • Line 2: delta_1-delta_7 (if all are not used in the particular  
+
+
    • formulation, set unused values to 0.0) 
+
    
+
    Following this N lines for e_1-e_N containing p_pi.
+
    
+
    • Line 3: p_pi (for e_1)
+
    • Line 4: p_pi (for e_2 and continues to e_N) 
+
    
+
    The next section contains several pair constants for the number of 
+interaction types e_i-e_j, with i=1->N, j=i->N
+
    
+
    • Line 1: r_cut (for e_1-e_1 interactions) 
+
+
    • Line 2: c_sigma, a_sigma, c_pi, a_pi 
+
+
    • Line 3: delta_sigma, delta_pi 
+
+
    • Line 4: f_sigma, k_sigma, delta_3 (This delta_3 is similar to that of 
+the previous section but is interaction type dependent) 
+
    
+
    The next section contains a line for each three body interaction type 
+e_j-e_i-e_k with i=0->N, j=0->N, k=j->N
+
    
+
    • Line 1: g(theta1), g(theta2), g(theta3), g(theta4), g(theta5) (for the e_1-e_1-e_1
+interaction type) 
+
+
    • Line 2: g(theta6), g(theta7), g(theta8), g(theta9), g(theta10) (this continues 
+until ntheta) 
+
+
    • ... 
+
+
    • Line ntheta/5+1: g(theta1), g(theta2), g(theta3), g(theta4), g(theta5), (for the 
+e_1-e_1-e_2 interaction type) 
+
    
+
    The rest of the table has the same structure as the previous section (see above).
+
    
+
    
+
 
    Mixing, shift, table tail correction, restart:
 
    
 
    This pair style does not support the pair_modify
@@ -449,4 +433,8 @@ Drautz, and D.G. Pettifor, Phys. Rev. B, 73, 45206 (2006).
 
    (Ward) D.K. Ward, X.W. Zhou, B.M. Wong, F.P. Doty, and J.A. 
 Zimmerman, Phys. Rev. B, 85,115206 (2012).
 
    
+
+
+
    (Zhou) X.W. Zhou, D.K. Ward, M. Foster (TBP).
+
    
 
diff --git a/doc/pair_bop.txt b/doc/pair_bop.txt
index 0e90c24beb..11dddb2d86 100644
--- a/doc/pair_bop.txt
+++ b/doc/pair_bop.txt
@@ -12,20 +12,18 @@ pair_style bop command :h3
 
 pair_style bop keyword ... :pre
 
-zero or more keywords may be appended :ulb,l
-keyword = {table} or {save} or {sigmaoff} :l
-  {table} = BOP potential file has tabulated form
-  {save} = pre-compute and save some values
-  {sigmaoff} = assume a_sigma = 0 :pre
+zero or more keywords may be appended :l
+keyword = {save} :l
+  save = pre-compute and save some values :pre
 :ule
 
 [Examples:]
 
-pair_style bop
+pair_style bop 
 pair_coeff * * ../potentials/CdTe_bop Cd Te
-pair_style bop table save
+pair_style bop 4.90 save
 pair_coeff * * ../potentials/CdTe.bop.table Cd Te Te
-communicate single cutoff 14.70 :pre
+comm_modify cutoff 14.70 :pre
 
 [Description:]
 
@@ -33,12 +31,10 @@ The {bop} pair style computes Bond-Order Potentials (BOP) based on
 quantum mechanical theory incorporating both sigma and pi bondings.
 By analytically deriving the BOP from quantum mechanical theory its
 transferability to different phases can approach that of quantum
-mechanical methods.  This particlular BOP is extremely effective at
-modeling III-V and II-VI compounds such as GaAs and CdTe.  This
-potential is similar to the original BOP developed by Pettifor
-("Pettifor_1"_#Pettifor_1, "Pettifor_2"_#Pettifor_2,
-"Pettifor_3"_#Pettifor_3) and later updated by Murdick, Zhou, and Ward
-("Murdick"_#Murdick, "Ward"_#Ward).
+mechanical methods.  This potential is similar to the original BOP
+developed by Pettifor ("Pettifor_1"_#Pettifor_1,
+"Pettifor_2"_#Pettifor_2, "Pettifor_3"_#Pettifor_3) and later updated
+by Murdick, Zhou, and Ward ("Murdick"_#Murdick, "Ward"_#Ward).
 
 The BOP potential consists of three terms:
 
@@ -75,49 +71,24 @@ levels of the recursive representations for both the sigma and the pi
 bond-orders. Bond-order terms can be understood in terms of molecular
 orbital hopping paths based upon the Cyrot-Lackmann theorem
 ("Pettifor_1"_#Pettifor_1).  The sigma bond-order with a half-full
-valence band filling.  This pi bond-order expression also contains
-also contains a three-member ring term that allows implementation of
-an asymmetric density of states, which helps to either stabilize or
-destabilize close-packed structures.  The pi bond-order includes
-hopping paths of length 4.  This enables the incorporation of dihedral
-angles effects.
+valence shell is used to interpolate the bond-order expressiont that
+incorporated explicite valance band filling.  This pi bond-order
+expression also contains also contains a three-member ring term that
+allows implementation of an asymmetric density of states, which helps
+to either stabilize or destabilize close-packed structures.  The pi
+bond-order includes hopping paths of length 4.  This enables the
+incorporation of dihedral angles effects.
 
-The cutoffs for the various interactions are defined in the BOP
-potential file.
+One option can be specified as a keyword with the
+pair_style command.
 
-IMPORTANT NOTE: You must use the "communicate cutoff"_communicate.html
-command to insure ghost atoms are acquired at a distance 3x further
-than the largest BOP cutoff (for a particular pair of elements).
-E.g. if the BOP cutoff is 4.9 Angstroms, then the ghost atom
-communication needs to be 14.7 Angstroms or greater as in the example
-above.  This is because the BOP formulation uses neighbors of
-neighbors of neighbors to enumerate all the required many-body
-interactions.  LAMMPS will generate an error if you do not use an
-appropriate setting for the "communicate cutoff"_communicate.html
-command.
-
-Several options can be specified as keywords with the pair_style
-command.
-
-The {table} keyword tells LAMMPS what format the BOP potential file is
-in.  The default is a non-tabulated form.  If the {table} keyword is
-used, the file is in a tabulated form containing pre-tabulated pair
-functions for phi_ij(r_ij), beta_(sigma,ij)(r_ij), and
-beta_(pi,ij)(r_ij).  This allows you to use your own functional
-form for various interactions.
-
-The {save} keyword gives you the option to calculate and store in
-advance a set of distances, angles, and derivatives of angles.  The
-default is to not do this, but to calculate the various quantities
-on-the-fly each time they are needed.  The former may be faster, but
-takes more memory.  The latter requires less memory, but may be
-slower.  It is best to test this option to see if it makes a
-difference on your machine for the specific problem you are modeling.
-
-The {sigmaoff} keyword optimizes the BOP equations for the case of
-a_sigma = 0.  For some published BOP potentials, a_sigma = 0 and
-several terms in the BOP equationas drop out.  If this is the case,
-specifying {sigmaoff} will typically speed up the BOP pair style.
+The {save} keyword gives you the option to calculate in advance and
+store a set of distances, angles, and derivatives of angles.  The
+default is to not do this, but to calculate them on-the-fly each time
+they are needed.  The former may be faster, but takes more memory.
+The latter requires less memory, but may be slower.  It is best to
+test this option to optimize the speed of BOP for your particular
+system configuration.
 
 :line
 
@@ -130,9 +101,6 @@ where N is the number of LAMMPS atom types:
 filename
 N element names = mapping of BOP elements to atom types :ul
 
-See the "pair_coeff"_pair_coeff.html doc page for alternate ways
-to specify the path for the potential file.
-
 As an example, imagine the CdTe.bop file has BOP values for Cd
 and Te.  If your LAMMPS simulation has 4 atoms types and you want the
 1st 3 to be Cd, and the 4th to be Te, you would use the following
@@ -143,116 +111,32 @@ pair_coeff * * CdTe Cd Cd Cd Te :pre
 The 1st 2 arguments must be * * so as to span all LAMMPS atom types.
 The first three Cd arguments map LAMMPS atom types 1,2,3 to the Cd
 element in the BOP file.  The final Te argument maps LAMMPS atom type
-4 to the Te element in the BOP file.  If a mapping value is specified
-as NULL, the mapping is not performed.  This can be used when a
-{bop} potential is used as part of the {hybrid} pair style.  The
-NULL values are placeholders for atom types that will be used with
-other potentials.
+4 to the Te element in the BOP file.
 
 BOP files in the {potentials} directory of the LAMMPS distribution
-have a ".bop" or ".bop.table" suffix, depending on whether they are of
-the non-tabulated or tabulated form, as described above.
+have a ".bop" suffix.  The potentials are in tabulated form containing 
+pre-tabulated pair functions for phi_ij(r_ij), beta_(sigma,ij)(r_ij),
+and beta_pi,ij)(r_ij).
 
-The parameters/coefficients format for the both kinds of BOP files are
-given below with variables matching the formulation of Ward
-("Ward"_#Ward). Each header line containing a ":" is preceded by a
-blank line.
+The parameters/coefficients format for the different kinds of BOP
+files are given below with variables matching the formulation of Ward
+("Ward"_#Ward) and Zhou ("Zhou"_#Zhou). Each header line containing a
+":" is preceded by a blank line.
 
-Line 1: elements: (header)
-Line 2: #elements {N} :ul
-
-The first two lines are followed by N lines containing the atomic 
-number and mass of each element.
 
 :line
 
-[Non-tabulated potential file format]:
+[No angular table file format]:
 
-Following the definition of the elements is the block of global 
-variables for spline and quadratic fits of THETA_(S,ij) and its 
-components THETA_0, THETA_1, and S.
-
-Line 1: global: (header) :ulb,l
-Line 2: delta_1-delta_7 (if all are not used in the particular 
-formulation, set unused values to 0.0) :l
-Line 3: ncutoff, r_big, r_small (r_big and r_small are parameters for 
-pairwise paramters gamma typically set to 0.99 and 0.01, respectively) :l
-Line 4: which, alpha, nfunc (these are options for the spline 
-which=1.0 (means using a smooth function); which=2.0 (spline), alpha is 
-a parameter in the spline, nfunc is the type of GSP function (f_ij) 
-(nfunc=1 is the published equation from Ward ("Ward"_#Ward); nfunc=2 
-f_ij(r_ij)=exp(n_ij*r_ij); nfunc=3 f_ij(r_ij)=1/(r_ij)^(n_ij)). :l
-Line 5: alpha_1, beta_1, gamma_1 (alpha_1=first coefficient for 
-THETA_0; beta_1=first exponent for THETA_0; gamma_1=second exponent for
-THETA_0) :l
-Line 6: alpha_2, beta_2 (alpha_2=second coefficient for S; beta_2=first 
-exponent for S) :l
-Line 7: alpha_3, beta_3 (alpha_3=first coefficient for THETA_1; 
-beta_3=second coefficient for THETA_1) :l,ule
-
-The next block contains constants for the environment depend
-promotional energy for sp-valent systems, each of which are species
-dependent.  Refer to Pettifor ("Pettifor_3"_#Pettifor_3) for constant
-definitions.  As well as one species dependent parameter p_pi.
-
-Line 1: ptrs: (header) :ul
-
-Following the ptrs header there are N lines for e_1-e_N containing 
-(A_ij)^(mu*nu), delta^mu, p_pi
-
-Line 2: (A_ij)^(mu*nu), delta^mu, p_pi (for e_1)
-Line 3: (A_ij)^(mu*nu), delta^mu, p_pi (for e_2 and continues to e_N) :ul
-
-The next block contains constants for the pair interactions.
-
-Line 1: pairs: (header) :ul
-
-Following the header the block contains a series of constants for the 
-number of pair interaction types, the block will be broken up into 
-parameters for e_i-e_j with i=0->N, j=i->N.  Each single interaction 
-section for this block will contain (see "Ward"_#Ward for parameter 
-definitions):
-
-Line 2: r_0, r_c, r_1, r_cut (for e_1-e_2 interactions) :ulb,l
-Line 3: m, n, n_c :l
-Line 4: phi_0, beta_(sigma,0), beta_(pi,0) :l
-Line 5: a_sigma, c_sigma, delta_sigma (From complete formulation of 1/2 
-full valance shell for this particular formulation delta_sigma=0) :l
-Line 6: a_pi, c_pi, delta_pi :l
-Line 7: f_sigma, k_sigma, delta_3 (This delta_3 is similar to that of 
-the previous section but is interaction type dependent) :l
-Line 8: r_0, r_c, r_1, r_cut (for e_1-e_2 interactions and repeats as 
-above) :l,ule
-
-The next block contains tris.
-
-Line 1: tris: (header) :ul
-
-Following the header there is a line for each three body interaction 
-types as e_j-e_i-e_k with i->N, j->N, k=j->N
-
-Line 2: g_sigma0, g_sigma1, g_sigma2 (these are coefficients for 
-g_(sigma,ijk)(theta_ijk) for e_1-e_1-e_1 interaction.  "Ward"_#Ward 
-contains the full expressions for the constants as functions of 
-b_(sigma,ijk), p_(sigma,ijk), u(sigma,ijk) :ulb,l
-Line 3: g_sigma0, g_sigma1, g_sigma2 (for e_1-e_1-e_2) :l,ule
-
-This would be the end of the potential parameter file without pre-
-tabulated data.
-
-:line
-
-[Tabulated potential file format]:
-
-The parameters/coefficients format for the BOP potentials input file 
-containing pre-tabulated functions of is given below with variables 
-matching the formulation of Ward ("Ward"_#Ward).
+The parameters/coefficients format for the BOP potentials input file
+containing pre-tabulated functions of g is given below with variables
+matching the formulation of Ward ("Ward"_#Ward).  This format also
+assumes the angular functions have the formulation of ("Ward"_#Ward).
 
 Line 1: # elements N :ul
 
-The first two lines are followed by N lines containing the atomic 
-number and mass of each element THETA_0 and THETA_1 (see 
-"Ward"_#Ward).
+The first line is followed by N lines containing the atomic 
+number, mass, and element symbol of each element.
 
 Following the definition of the elements several global variables for 
 the tabulated functions are given.
@@ -345,6 +229,107 @@ Line 2: (A_ij)^(mu*nu) (for e1-e2 and repeats as above) :ul
 
 :line
 
+[Angular spline table file format]:
+
+The parameters/coefficients format for the BOP potentials input file
+containing pre-tabulated functions of g is given below with variables
+matching the formulation of Ward ("Ward"_#Ward).  This format also
+assumes the angular functions have the formulation of ("Zhou"_#Zhou).
+
+Line 1: # elements N :ul
+
+The first line is followed by N lines containing the atomic 
+number, mass, and element symbol of each element.
+
+Following the definition of the elements several global variables for 
+the tabulated functions are given.
+
+Line 1: nr, ntheta, nBOt (nr is the number of divisions the radius is broken 
+into for function tables and MUST be a factor of 5; ntheta is the power of the
+power of the spline used to fit the angular function; nBOt is the number 
+of divisions for the tabulated values of THETA_(S,ij) :ulb,l
+Line 2: delta_1-delta_7 (if all are not used in the particular  :l
+formulation, set unused values to 0.0) :l,ule
+
+Following this N lines for e_1-e_N containing p_pi.
+
+Line 3: p_pi (for e_1)
+Line 4: p_pi (for e_2 and continues to e_N) :ul
+
+The next section contains several pair constants for the number of 
+interaction types e_i-e_j, with i=1->N, j=i->N
+
+Line 1: r_cut (for e_1-e_1 interactions) :ulb,l
+Line 2: c_sigma, a_sigma, c_pi, a_pi :l
+Line 3: delta_sigma, delta_pi :l
+Line 4: f_sigma, k_sigma, delta_3 (This delta_3 is similar to that of 
+the previous section but is interaction type dependent) :l,ule
+
+The next section contains a line for each three body interaction type 
+e_j-e_i-e_k with i=0->N, j=0->N, k=j->N
+
+Line 1: g0, g1, g2... (These are coefficients for 
+the angular spline of the g_(sigma,jik)(THETA_ijk) for e_1-e_1-e_1 interaction. 
+The function can contain up to 10 term thus 10 constants.  The first line
+can contain up to five constants.  If the spline has more than five terms
+the second g0, g1, g2 (for e_1-e_1-e_2) :l,ule
+
+The rest of the table has the same structure as the previous section
+(see above).
+
+:line
+
+[Angular no-spline table file format]:
+
+The parameters/coefficients format for the BOP potentials input file
+containing pre-tabulated functions of g is given below with variables
+matching the formulation of Ward ("Ward"_#Ward).  This format also
+assumes the angular functions have the formulation of ("Zhou"_#Zhou).
+
+Line 1: # elements N :ul
+
+The first two lines are followed by N lines containing the atomic 
+number, mass, and element symbol of each element.
+
+Following the definition of the elements several global variables for 
+the tabulated functions are given.
+
+Line 1: nr, ntheta, nBOt (nr is the number of divisions the radius is broken 
+into for function tables and MUST be a factor of 5; ntheta is the number of
+divisions for the tabulated values of the g angular function; nBOt is the number 
+of divisions for the tabulated values of THETA_(S,ij) :ulb,l
+Line 2: delta_1-delta_7 (if all are not used in the particular  :l
+formulation, set unused values to 0.0) :l,ule
+
+Following this N lines for e_1-e_N containing p_pi.
+
+Line 3: p_pi (for e_1)
+Line 4: p_pi (for e_2 and continues to e_N) :ul
+
+The next section contains several pair constants for the number of 
+interaction types e_i-e_j, with i=1->N, j=i->N
+
+Line 1: r_cut (for e_1-e_1 interactions) :ulb,l
+Line 2: c_sigma, a_sigma, c_pi, a_pi :l
+Line 3: delta_sigma, delta_pi :l
+Line 4: f_sigma, k_sigma, delta_3 (This delta_3 is similar to that of 
+the previous section but is interaction type dependent) :l,ule
+
+The next section contains a line for each three body interaction type 
+e_j-e_i-e_k with i=0->N, j=0->N, k=j->N
+
+Line 1: g(theta1), g(theta2), g(theta3), g(theta4), g(theta5) (for the e_1-e_1-e_1
+interaction type) :ulb,l
+Line 2: g(theta6), g(theta7), g(theta8), g(theta9), g(theta10) (this continues 
+until ntheta) :l
+... :l
+Line ntheta/5+1: g(theta1), g(theta2), g(theta3), g(theta4), g(theta5), (for the 
+e_1-e_1-e_2 interaction type) :l,ule
+
+The rest of the table has the same structure as the previous section (see above).
+
+:line
+
 [Mixing, shift, table tail correction, restart]:
 
 This pair style does not support the "pair_modify"_pair_modify.html
@@ -406,3 +391,6 @@ Drautz, and D.G. Pettifor, Phys. Rev. B, 73, 45206 (2006).
 :link(Ward)
 [(Ward)] D.K. Ward, X.W. Zhou, B.M. Wong, F.P. Doty, and J.A. 
 Zimmerman, Phys. Rev. B, 85,115206 (2012).
+
+:link(Zhou)
+[(Zhou)] X.W. Zhou, D.K. Ward, M. Foster (TBP).