From 1c2823133189fd5068fc2f4c6856e7a482023647 Mon Sep 17 00:00:00 2001
From: athomps <athomps@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Thu, 9 Oct 2014 03:24:00 +0000
Subject: [PATCH] Added metadata line to each potential file
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12625 f3b2605a-c512-4ea7-a41b-209d697bcdaa
---
potentials/Ag_u3.eam | 2 +-
potentials/AlCu.adp | 2 +-
potentials/AlCu.eam.alloy | 2 +-
potentials/AlFe_mm.eam.fs | 4 ++--
potentials/AlSiMgCuFe.meam | 1 +
potentials/Al_jnp.eam | 2 +-
potentials/Al_mm.eam.fs | 4 ++--
potentials/Al_zhou.eam.alloy | 2 +-
potentials/Au_u3.eam | 2 +-
potentials/BNC.tersoff | 1 +
potentials/C.lcbop | 1 +
potentials/CH.airebo | 1 +
potentials/CdTe.bop | 2 +-
potentials/CdTe.bop.table | 2 +-
potentials/CdTe.sw | 2 ++
potentials/CoAl.eam.alloy | 6 +++---
potentials/Cu.meam | 1 +
potentials/CuNi.eam.alloy | 4 ++--
potentials/CuZr_mm.eam.fs | 4 ++--
potentials/Cu_mishin1.eam.alloy | 2 +-
potentials/Cu_smf7.eam | 2 +-
potentials/Cu_u3.eam | 2 +-
potentials/Cu_u6.eam | 2 +-
potentials/Cu_zhou.eam.alloy | 2 +-
potentials/FeCr.cdeam | 2 +-
potentials/FeP_mm.eam.fs | 4 ++--
potentials/Fe_mm.eam.fs | 4 ++--
potentials/GaAs.bop | 3 ++-
potentials/GaAs.bop.table | 2 +-
potentials/GaN.sw | 1 +
potentials/GaN.tersoff | 1 +
potentials/MOH.nb3b.harmonic | 1 +
potentials/Mg_mm.eam.fs | 4 ++--
potentials/Ni.adp | 4 ++--
potentials/Ni.meam | 1 +
potentials/NiAlH_jea.eam.alloy | 6 +++---
potentials/NiAlH_jea.eam.fs | 6 +++---
potentials/Ni_smf7.eam | 2 +-
potentials/Ni_u3.eam | 2 +-
potentials/Pd_u3.eam | 2 +-
potentials/Pt_u3.eam | 2 +-
potentials/README | 33 ++++++++++++++++++++++++++++++
potentials/Si.b.meam.sw.spline | 2 +-
potentials/Si.edip | 2 ++
potentials/Si.sw | 1 +
potentials/Si.tersoff | 2 ++
potentials/Si.tersoff.mod | 2 ++
potentials/SiC.meam | 1 +
potentials/SiC.tersoff | 2 ++
potentials/SiC.tersoff.zbl | 2 ++
potentials/SiCGe.tersoff | 2 ++
potentials/SiC_1989.tersoff | 2 ++
potentials/SiC_1990.tersoff | 2 ++
potentials/SiC_1994.tersoff | 4 +++-
potentials/SiC_Erhart-Albe.tersoff | 1 +
potentials/SiO.tersoff | 2 ++
potentials/Si_1.meam.spline | 2 +-
potentials/Si_2.meam.spline | 2 +-
potentials/Ta06A.snapcoeff | 1 +
potentials/Ta06A.snapparam | 2 ++
potentials/Ta06A_pot.snap | 2 ++
potentials/Ti.meam.spline | 2 +-
potentials/Ti.meam.sw.spline | 2 +-
potentials/VFe_mm.eam.fs | 4 ++--
potentials/W_zhou.eam.alloy | 2 +-
potentials/Zr_mm.eam.fs | 4 ++--
potentials/ffield.comb | 1 +
potentials/ffield.comb3 | 1 +
potentials/ffield.eim | 2 +-
potentials/ffield.reax.AB | 2 +-
potentials/ffield.reax.AuO | 2 +-
potentials/ffield.reax.FC | 2 +-
potentials/ffield.reax.Fe_O_C_H | 2 +-
potentials/ffield.reax.V_O_C_H | 2 +-
potentials/ffield.reax.ZnOH | 2 +-
potentials/ffield.reax.budzien | 2 +-
potentials/ffield.reax.cho | 2 +-
potentials/ffield.reax.lg | 2 +-
potentials/ffield.reax.mattsson | 2 +-
potentials/ffield.reax.rdx | 2 +-
potentials/lib.comb3 | 2 +-
potentials/library.meam | 1 +
82 files changed, 145 insertions(+), 69 deletions(-)
diff --git a/potentials/Ag_u3.eam b/potentials/Ag_u3.eam
index e48d902418..abe9afc702 100644
--- a/potentials/Ag_u3.eam
+++ b/potentials/Ag_u3.eam
@@ -1,4 +1,4 @@
-Ag functions (universal 3), SM Foiles et al, PRB, 33, 7983 (1986)
+DATE: 2007-06-11 CONTRIBUTOR: Unknown CITATION: Foiles et al, Phys Rev B, 33, 7983 (1986) COMMENT: Ag functions (universal 3)
47 107.87 4.0900 FCC
500 5.0100200400801306e-04 500 1.1212121212121229e-02 5.5500000000000114e+00
0. -5.3437496524125194e-01 -7.9903970176950523e-01 -1.0066582430185846e+00 -1.1839019175820411e+00
diff --git a/potentials/AlCu.adp b/potentials/AlCu.adp
index 5b7f5501e2..0f84292e20 100644
--- a/potentials/AlCu.adp
+++ b/potentials/AlCu.adp
@@ -1,4 +1,4 @@
-AlCu ADP EAM from Apostol & Mishin, Phys. Rev. B 83, 054116 (2011).
+DATE: 2011-06-20 CONTRIBUTOR: CV Singh, cvs5@cornell.edu CITATION: Apostol and Mishin, Phys Rev B 83, 054116 (2011)
LAMMPS setfl format from plt files of Florin & Mishin
Conversion by CV Singh: cvs5@cornell.edu using MATLAB
2 Al Cu
diff --git a/potentials/AlCu.eam.alloy b/potentials/AlCu.eam.alloy
index 6069fe45a8..26c8d8944d 100644
--- a/potentials/AlCu.eam.alloy
+++ b/potentials/AlCu.eam.alloy
@@ -1,5 +1,5 @@
+DATE: 2008-10-01 DATE: 2007-06-11 CONTRIBUTOR: Unknown CITATION: Cai and Ye, Phys Rev B, 54, 8398-8410 (1996)
##Al-Cu EAM potentials from J. Cai and Y.Y. Ye##
-##Phys. Rev. B 54, 8398-8410 (1996).############
################################################
2 Al Cu
1000 1.0396723078e+00 3000 2.2282427476e-03 6.6825000000e+00
diff --git a/potentials/AlFe_mm.eam.fs b/potentials/AlFe_mm.eam.fs
index 2a81797a63..65caea90fa 100644
--- a/potentials/AlFe_mm.eam.fs
+++ b/potentials/AlFe_mm.eam.fs
@@ -1,6 +1,6 @@
-Sourse: M.I. Mendelev, D.J. Srolovitz, G.J. Ackland and S. Han, J. Mater. Res. 20, 208-218 (2005).
-Contact information: mendelev@ameslab.gov
+DATE: 2007-06-11 CONTRIBUTOR: MI Mendelev, mendelev@ameslab.gov CITATION: Mendelev, Srolovitz, Ackland and Han, J Mater Res 20, 208-218 (2005)
Sunday, Jun 10, 2007 The potential was taken from Al3Fe_D03 (in C:\SIMULATION.MD\Al-Fe\T=0)
+################################################
2 Al Fe
10000 3.00000000000000E-0002 10000 6.50000000000000E-0004 6.50000000000000E+0000
13 2.69815400000000E+0001 4.04527000000000E+0000 fcc
diff --git a/potentials/AlSiMgCuFe.meam b/potentials/AlSiMgCuFe.meam
index 492b2ac632..30f1c78df8 100644
--- a/potentials/AlSiMgCuFe.meam
+++ b/potentials/AlSiMgCuFe.meam
@@ -1,3 +1,4 @@
+# DATE: 2012-06-29 CONTRIBUTOR: Greg Wagner, gjwagne@sandia.gov CITATION: Jelinek, Groh, Horstemeyer, Houze, Kim, Wagner, Moitra and Baskes, Phys Rev B, 85, 245102 (2012)
# MEAM Al, Si, Mg, Cu, Fe alloy potential
# use with AlS SiS MgS CuS FeS from library.meam
# http://dx.doi.org/10.1103/PhysRevB.85.245102
diff --git a/potentials/Al_jnp.eam b/potentials/Al_jnp.eam
index a8120cca2e..da32f6339d 100644
--- a/potentials/Al_jnp.eam
+++ b/potentials/Al_jnp.eam
@@ -1,4 +1,4 @@
-FUNCTIONS FOR ALUMINUM 8/26/86 FROM JACOBSEN, NORSKOV, AND PUSKA
+DATE: 2007-06-11 CONTRIBUTOR: Unknown CITATION: Jacobsen, Norskov and Puska, Phys Rev B, 35, 7423 (1987) COMMENT: FUNCTIONS FOR ALUMINUM 8/26/86 FROM JACOBSEN, NORSKOV, AND PUSKA
13 26.982 3.9860 fcc
500 9.9999999999999829e-05 500 1.5000000000000013e-02 6.0000000000000000e+00
-1.8100000000000165e+00 -1.9022962514311104e+00 -2.0085105389246820e+00 -2.1188224052313984e+00 -2.2315009761931890e+00
diff --git a/potentials/Al_mm.eam.fs b/potentials/Al_mm.eam.fs
index ef75c1da81..b3919f964d 100644
--- a/potentials/Al_mm.eam.fs
+++ b/potentials/Al_mm.eam.fs
@@ -1,6 +1,6 @@
-Sourse: Al1 M.I. Mendelev, will be published
-Contact information: mendelev@ameslab.gov
+DATE: 2007-06-11 CONTRIBUTOR: MI Mendelev, mendelev@ameslab.gov CITATION: Unknown
Sunday, Jun 10, 2007 The potential was taken from v2_5_fcc (in C:\SIMULATION.MD\Al\Results\BGB_v2_5)
+################################################
1 Al
10000 5.00000000000000E-0002 10000 6.50000000000000E-0004 6.50000000000000E+0000
13 2.69815400000000E+0001 4.04527000000000E+0000 fcc
diff --git a/potentials/Al_zhou.eam.alloy b/potentials/Al_zhou.eam.alloy
index 89ae03f71c..179af354cd 100644
--- a/potentials/Al_zhou.eam.alloy
+++ b/potentials/Al_zhou.eam.alloy
@@ -1,6 +1,6 @@
+DATE: 2007-10-12 CONTRIBUTOR: G. Ziegenhain, gerolf@ziegenhain.com CITATION: Zhou et al, Acta Mater, 49, 4005 (2001)
#-> LAMMPS Potential File in DYNAMO 86 setfl Format <-#
# Zhou Al Acta mater(2001)49:4005
-# Implemented by G. Ziegenhain (2007) gerolf@ziegenhain.com
1 Al
10001 0.00559521603477821424 10001 0.00101014898510148996 10.10250000000000092371
1 26.98199999999999931788 4.04100000000000036948 FCC
diff --git a/potentials/Au_u3.eam b/potentials/Au_u3.eam
index 59801dfc0f..e3360c7a76 100644
--- a/potentials/Au_u3.eam
+++ b/potentials/Au_u3.eam
@@ -1,4 +1,4 @@
-Au functions (universal 3), SM Foiles et al, PRB, 33, 7983 (1986)
+DATE: 2007-06-11 CONTRIBUTOR: Unknown CITATION: Foiles et al, Phys Rev B, 33, 7983 (1986) COMMENT: Au functions (universal 3)
79 196.97 4.0800 FCC
500 5.0100200400801306e-04 500 1.1212121212121229e-02 5.5500000000000114e+00
0. -4.8957152905617285e-01 -7.9715640025473178e-01 -1.0578883960846852e+00 -1.2926127947875230e+00
diff --git a/potentials/BNC.tersoff b/potentials/BNC.tersoff
index 0ce8317456..1630062524 100644
--- a/potentials/BNC.tersoff
+++ b/potentials/BNC.tersoff
@@ -1,3 +1,4 @@
+# DATE: 2013-03-21 CONTRIBUTOR: Cem Sevik CITATION: Kinaci, Haskins, Sevik and Cagin, Phys Rev B, 86, 115410 (2012)
# Tersoff parameters for B, C, and BN-C hybrid based graphene like nano structures
# multiple entries can be added to this file, LAMMPS reads the ones it needs
diff --git a/potentials/C.lcbop b/potentials/C.lcbop
index ef772513f8..8715b35086 100644
--- a/potentials/C.lcbop
+++ b/potentials/C.lcbop
@@ -1,3 +1,4 @@
+# DATE: 2012-05-22 CONTRIBUTOR: Unknown CITATION: Los and Fasolino, Phys Rev B 68, 024107 (2003)
# LCBOP
# Cite as J. H. Los, A. Fasolino,
# "Intrinsic long-range bond-order potential for carbon:
diff --git a/potentials/CH.airebo b/potentials/CH.airebo
index de6970b442..c89077194f 100644
--- a/potentials/CH.airebo
+++ b/potentials/CH.airebo
@@ -1,3 +1,4 @@
+# DATE: 2011-10-25 CONTRIBUTOR: Ase Henry, ase@gatech.edu CITATION: Stuart, Tutein and Harrison, J Chem Phys, 112, 6472-6486 (2000)
# AIREBO Brenner/Stuart potential
# Cite as S. J. Stuart, A. B. Tutein, J. A. Harrison,
# "A reactive potential for hydrocarbons with intermolecular interactions",
diff --git a/potentials/CdTe.bop b/potentials/CdTe.bop
index c6bf28f5cd..a2ad30c24e 100644
--- a/potentials/CdTe.bop
+++ b/potentials/CdTe.bop
@@ -1,4 +1,4 @@
-elements:
+elements: ### DATE: 2012-06-25 CONTRIBUTOR: Don Ward, donward@sandia.gov CITATION: Ward, Zhou, Wong, Doty, and Zimmerman, Phys Rev B, 85, 115206 (2012)
2
48 1.124118e+02 Cd
52 1.276030e+02 Te
diff --git a/potentials/CdTe.bop.table b/potentials/CdTe.bop.table
index 44e682f007..043de49f5b 100644
--- a/potentials/CdTe.bop.table
+++ b/potentials/CdTe.bop.table
@@ -1,4 +1,4 @@
- 2
+ 2 ### DATE: 2012-06-25 CONTRIBUTOR: Don Ward, donward@sandia.gov CITATION: Ward, Zhou, Wong, Doty, and Zimmerman, Phys Rev B, 85, 115206 (2012)
48 0.11241180E+03 Cd
52 0.12760300E+03 Te
2000 2000
diff --git a/potentials/CdTe.sw b/potentials/CdTe.sw
index ddac665474..ed79f7d384 100644
--- a/potentials/CdTe.sw
+++ b/potentials/CdTe.sw
@@ -1,3 +1,5 @@
+# DATE: 2007-06-11 CONTRIBUTOR: Unknown CITATION: Wang, Stroud and Markworth, Phys Rev B, 40, 3129 (1989).
+
# CdTe Stillinger-Weber potential: Z. Q. Wang, D. Stroud,
# and A. J. Markworth, Phys. Rev. B, 40, 3129(1989).
diff --git a/potentials/CoAl.eam.alloy b/potentials/CoAl.eam.alloy
index 590ba66821..ee9265f6f1 100644
--- a/potentials/CoAl.eam.alloy
+++ b/potentials/CoAl.eam.alloy
@@ -1,6 +1,6 @@
-Co-Co EAM potential : R. Passianot and E.J. Savino, Phys. Rev. B 45, 12704 (1992).
-Co-Al EAM potential : C. Vailhe and D. Farkas, J. Mater. Res., 12, 2559 (1997).
-Al-Al EAM potential : A. Voter and S. Chen, Mater. Res. Soc. Symp. Proc., 82, 175 (1987).
+DATE: 2007-06-11 CONTRIBUTOR: Unknown CITATION: Vailhe and Farkas, J Mater Res, 12, 2559 (1997)
+Co-Al potential
+Also retains pure Co-Co and Al-Al EAM potentials : R. Passianot and E.J. Savino, Phys. Rev. B 45, 12704 (1992), A. Voter and S. Chen, Mater. Res. Soc. Symp. Proc., 82, 175 (1987).
2 Co Al
3000 8.7279093031e-04 3000 1.8673037679e-03 5.600044e+00
27 58.9332 2.507 HCP
diff --git a/potentials/Cu.meam b/potentials/Cu.meam
index ac119e6fe6..faaa4b5411 100644
--- a/potentials/Cu.meam
+++ b/potentials/Cu.meam
@@ -1,2 +1,3 @@
+# DATE: 2007-06-11 CONTRIBUTOR: Greg Wagner, gjwagne@sandia.gov CITATION: Unknown
rc = 4.0
delr = 0.1
diff --git a/potentials/CuNi.eam.alloy b/potentials/CuNi.eam.alloy
index 8185d77a97..fc8a09e739 100644
--- a/potentials/CuNi.eam.alloy
+++ b/potentials/CuNi.eam.alloy
@@ -1,6 +1,6 @@
+DATE: 2014-07-11 CONTRIBUTOR: Berk Onat, onat@seas.harvard.edu CITATION: Onat and Durukanoglu, J Phys Cond Matt, 26, 035404 (2014)
Cu-Ni EAM potential (DYNAMO setfl format)
-Berk Onat, Sondan Durukanoglu, J. Phys.:Condens. Matter, 26 (2014) 035404
-onat@seas.harvard.edu, sondan@sabanciuniv.edu
+Berk Onat, Sondan Durukanoglu, J. Phys.:Condens. Matter, 26 (2014) 035404 onat@seas.harvard.edu, sondan@sabanciuniv.edu
2 Ni Cu
500 0.5957203073046090E-02 500 0.1281429334268537E-01 0.6394332378000000E+01
28 58.689 3.5200 FCC
diff --git a/potentials/CuZr_mm.eam.fs b/potentials/CuZr_mm.eam.fs
index c0a9efe6ee..5ed34eb7ea 100644
--- a/potentials/CuZr_mm.eam.fs
+++ b/potentials/CuZr_mm.eam.fs
@@ -1,6 +1,6 @@
-Sourse: M.I. Mendelev, will be published
-Contact information: mendelev@ameslab.gov
+DATE: 2007-06-11 CONTRIBUTOR: MI Mendelev, mendelev@ameslab.gov CITATION: Unknown
Sunday, Jun 10, 2007 The potential was taken from v1_3_Cu (in C:\SIMULATION.MD\Cu-Zr\v1_3)
+################################################
2 Cu Zr
10000 3.00000000000000E-0002 10000 7.60000000000000E-0004 7.60000000000000E+0000
29 6.35460000000000E+0001 3.63908700000000E+0000 fcc
diff --git a/potentials/Cu_mishin1.eam.alloy b/potentials/Cu_mishin1.eam.alloy
index 3dfffe0a46..3c6ed06049 100644
--- a/potentials/Cu_mishin1.eam.alloy
+++ b/potentials/Cu_mishin1.eam.alloy
@@ -1,6 +1,6 @@
+DATE: 2007-10-12 CONTRIBUTOR: G. Ziegenhain, gerolf@ziegenhain.com CITATION: Mishin, Phys Rev B, 63, 224106 (2001)
#-> LAMMPS Potential File in DYNAMO 86 setfl Format <-#
# Mishin Cu EAM1 PRB(2001)63:224106
-# Implemented by G. Ziegenhain (2007) gerolf@ziegenhain.com
1 Cu
10001 0.00016401626143851118 10001 0.00089991000899910004 5.50678999999999962967
1 63.54999999999999715783 3.61500000000000021316 FCC
diff --git a/potentials/Cu_smf7.eam b/potentials/Cu_smf7.eam
index 8c2dd462f4..52ef8db04f 100644
--- a/potentials/Cu_smf7.eam
+++ b/potentials/Cu_smf7.eam
@@ -1,4 +1,4 @@
-Cu functions for NiCu alloy (exponential Z) - S.M. Foiles, Phys. Rev. B 32, 7685 (1985)
+DATE: 2007-06-11 CONTRIBUTOR: Stephen Foiles foiles@sandia.gov CITATION: Foiles, Phys Rev B 32, 7685 (1985) COMMENT: Cu functions for NiCu alloy (exponential Z) - S.M. Foiles, Phys. Rev. B 32, 7685 (1985)
29 63.55 3.6150 FCC
500 4.0080160320641114e-04 500 9.9198396793586663e-03 4.9499999999999886e+00
0. -3.3986781077790695e-01 -5.5912870996080599e-01 -7.4102143617499650e-01 -9.0113352152164339e-01
diff --git a/potentials/Cu_u3.eam b/potentials/Cu_u3.eam
index 3a9fd413ca..dcb77844a1 100644
--- a/potentials/Cu_u3.eam
+++ b/potentials/Cu_u3.eam
@@ -1,4 +1,4 @@
-Cu functions (universal 3), SM Foiles et al, PRB, 33, 7983 (1986)
+DATE: 2007-06-11 CONTRIBUTOR: Stephen Foiles, foiles@sandia.gov CITATION: Foiles et al, Phys Rev B, 33, 7983 (1986) COMMENT: Cu functions (universal 3), SM Foiles et al, PRB, 33, 7983 (1986)
29 63.550 3.6150 FCC
500 5.0100200400801306e-04 500 1.0000000000000009e-02 4.9499999999999886e+00
0. -3.1561636903424350e-01 -5.2324876182494506e-01 -6.9740831416804383e-01 -8.5202525457518519e-01
diff --git a/potentials/Cu_u6.eam b/potentials/Cu_u6.eam
index 278c84dc1d..ae8bfa2f42 100644
--- a/potentials/Cu_u6.eam
+++ b/potentials/Cu_u6.eam
@@ -1,4 +1,4 @@
-Cu functions (universal 4) - JB Adams et al J. Mater. Res., 4(1), 102 (1989)
+DATE: 2007-06-11 CONTRIBUTOR: Unknown CITATION: Adams et al, J Mater Res, 4, 102 (1989) COMMENT: Cu functions (universal 4) - JB Adams et al J. Mater. Res., 4(1), 102 (1989)
29 63.550 3.6150 FCC
500 5.0100200400801306e-04 500 1.0000000000000009e-02 4.9499999999999886e+00
0. -3.1589719908208558e-01 -5.2405175291223927e-01 -6.9885553834123115e-01 -8.5420409172727574e-01
diff --git a/potentials/Cu_zhou.eam.alloy b/potentials/Cu_zhou.eam.alloy
index 16c955d14a..244e62c2bf 100644
--- a/potentials/Cu_zhou.eam.alloy
+++ b/potentials/Cu_zhou.eam.alloy
@@ -1,6 +1,6 @@
+DATE: 2007-10-12 CONTRIBUTOR: G. Ziegenhain, gerolf@ziegenhain.com CITATION: Zhou et al, Acta Mater, 49, 4005 (2001)
#-> LAMMPS Potential File in DYNAMO 86 setfl Format <-#
# Zhou Cu Acta mater(2001)49:4005
-# Implemented by G. Ziegenhain (2007) gerolf@ziegenhain.com
1 Cu
10001 0.00883648198928199680 10001 0.00090365963403659646 9.03750000000000142109
1 63.54999999999999715783 3.61500000000000021316 FCC
diff --git a/potentials/FeCr.cdeam b/potentials/FeCr.cdeam
index 98f603c577..05a2f0a874 100644
--- a/potentials/FeCr.cdeam
+++ b/potentials/FeCr.cdeam
@@ -1,5 +1,5 @@
+DATE: 2009-11-05 CONTRIBUTOR: Alexander Stukowski, stukowski@mm.tu-darmstadt.de CITATION: Stukowski, Sadigh, Erhart and Caro, Model Simul Mater Sci Eng, 7, 075005 (2009)
Concentration-dependent EAM potential for Fe-Cr.
-Published in Stukowski, Sadigh, Erhart, Caro; Model. Simul. Mater. Sci. Eng. 7, 075005 (2009).
One-site formulation.
2 Fe Cr
5000 0.000456091 5000 0.00110022 5.5
diff --git a/potentials/FeP_mm.eam.fs b/potentials/FeP_mm.eam.fs
index a5d1fcd70e..eb9b04cc72 100644
--- a/potentials/FeP_mm.eam.fs
+++ b/potentials/FeP_mm.eam.fs
@@ -1,6 +1,6 @@
-Sourse: G.J. Ackland, M.I. Mendelev, D.J. Srolovitz, S. Han and A.V. Barashev, J. Phys.: Condens. Matter 16, S2629-S2642 (2004).
-Contact information: mendelev@ameslab.gov
+DATE: 2007-06-15 CONTRIBUTOR: MI Mendelev, mendelev@ameslab.gov CITATION: Ackland, Mendelev, Srolovitz, Han and Barashev, J Phys Condens Matter 16, S2629-S2642 (2004)
Tuesday, Jun 12, 2007 The potential was taken from v4_19_DO3 (in C:\SIMULATION.MD\Fe-P\Seungwu\V4\Results\v4_19)
+################################################
2 Fe P
10000 5.00000000000000E-0002 10000 5.30000000000000E-0004 5.30000000000000E+0000
26 5.58500000000000E+0001 2.85531200000000E+0000 bcc
diff --git a/potentials/Fe_mm.eam.fs b/potentials/Fe_mm.eam.fs
index b2f05edb1b..02d0ed27eb 100644
--- a/potentials/Fe_mm.eam.fs
+++ b/potentials/Fe_mm.eam.fs
@@ -1,6 +1,6 @@
-Sourse: Potential #2 from [M.I. Mendelev, S. Han, D.J. Srolovitz, G.J. Ackland, D.Y. Sun and M. Asta, Phil. Mag. A, 83, 3977-3994 (2003).]
-Contact information: mendelev@ameslab.gov
+DATE: 2007-06-11 CONTRIBUTOR: MI Mendelev, mendelev@ameslab.gov CITATION: Mendelev, Han, Srolovitz, Ackland, Sun and Asta, Phil Mag A, 83, 3977-3994 (2003)
Sunday, Jun 10, 2007 The potential was taken from v9_4_bcc (in C:\SIMULATION.MD\Fe\Results\ab_initio+Interstitials)
+################################################
1 Fe
10000 3.00000000000000E-0002 10000 5.30000000000000E-0004 5.30000000000000E+0000
26 5.58450000000000E+0001 2.85532400000000E+0000 bcc
diff --git a/potentials/GaAs.bop b/potentials/GaAs.bop
index e4ae5fba24..4d31ca71ff 100644
--- a/potentials/GaAs.bop
+++ b/potentials/GaAs.bop
@@ -1,4 +1,5 @@
-elements:
+elements: ### DATE: 2012-06-25 CONTRIBUTOR: Don Ward, donward@sandia.gov CITATION: Ward, Zhou, Wong, Doty, and Zimmerman, Phys Rev B, 85, 115206 (2012)
+
2
31 0.697230E+02 Ga
33 0.749216E+02 As
diff --git a/potentials/GaAs.bop.table b/potentials/GaAs.bop.table
index fd0e4ad212..876f265c7e 100644
--- a/potentials/GaAs.bop.table
+++ b/potentials/GaAs.bop.table
@@ -1,4 +1,4 @@
- 2
+ 2 ### DATE: 2012-06-25 CONTRIBUTOR: Don Ward, donward@sandia.gov CITATION: Ward, Zhou, Wong, Doty, and Zimmerman, Phys Rev B, 85, 115206 (2012)
31 0.69723000E+02 Ga
33 0.74921593E+02 As
2000 2000
diff --git a/potentials/GaN.sw b/potentials/GaN.sw
index a50161ae6f..9b4728c4e3 100644
--- a/potentials/GaN.sw
+++ b/potentials/GaN.sw
@@ -1,3 +1,4 @@
+# DATE: 2008-01-29 CONTRIBUTOR: Unknown CITATION: Bere and Serra, Phil Mag 86, 2159 (2006)
# GaN potential: A. Bere, and A. Serra, Phil. Mag. 86, 2159(2006)
# note that the parameters for this literature potential are pairwise
# so that there are some flexibility in the way the
diff --git a/potentials/GaN.tersoff b/potentials/GaN.tersoff
index 966de632ab..3549a1d5a5 100644
--- a/potentials/GaN.tersoff
+++ b/potentials/GaN.tersoff
@@ -1,3 +1,4 @@
+# DATE: 2007-10-22 CONTRIBUTOR: Xiaowang Zhou, xzhou @ sandia.gov CITATION: Nord, Albe, Erhart and Nordlund, J. Phys Condens Matter, 15, 5649 (2003)
# Tersoff parameters for various elements and mixtures
# multiple entries can be added to this file, LAMMPS reads the ones it needs
# these entries are in LAMMPS "metal" units:
diff --git a/potentials/MOH.nb3b.harmonic b/potentials/MOH.nb3b.harmonic
index 1c2d2a6244..b304359335 100644
--- a/potentials/MOH.nb3b.harmonic
+++ b/potentials/MOH.nb3b.harmonic
@@ -1,3 +1,4 @@
+# DATE: 2013-06-28 CONTRIBUTOR: Todd Zeitler, tzeitle@sandia.gov CITATION: none
# nb3b/harmonic (nonbonded 3-body harmonic) parameters for various elements
#
# multiple entries can be added to this file, LAMMPS reads the ones it needs
diff --git a/potentials/Mg_mm.eam.fs b/potentials/Mg_mm.eam.fs
index e2e451a70d..6db3f490b0 100644
--- a/potentials/Mg_mm.eam.fs
+++ b/potentials/Mg_mm.eam.fs
@@ -1,6 +1,6 @@
-Sourse: D.Y. Sun, M.I. Mendelev, C.A. Becker, K. Kudin, T. Haxhimali, M. Asta, J.J. Hoyt, A. Karma and D.J. Srolovitz, Phys. Rev. B 73, 024116 (2006).
-Contact information: mendelev@ameslab.gov
+DATE: 2007-06-11 CONTRIBUTOR: MI Mendelev, mendelev@ameslab.gov CITATION: Sun, Mendelev, Becker, Kudin, Haxhimali, Asta, Hoyt, Karma and Srolovitz, Phys Rev B 73, 024116 (2006)
Sunday, Jun 10, 2007 The potential was taken from v1_11_hcp (in C:\SIMULATION.MD\Mg\Results\V1_11)
+################################################
1 Mg
10000 5.00000000000000E-0002 10000 7.50000000000000E-0004 7.50000000000000E+0000
12 2.43050000000000E+0001 3.18421500000000E+0000 hcp
diff --git a/potentials/Ni.adp b/potentials/Ni.adp
index 7cc301c678..c1bd933b10 100644
--- a/potentials/Ni.adp
+++ b/potentials/Ni.adp
@@ -1,6 +1,6 @@
+DATE: 2011-06-20 CONTRIBUTOR: Unknown CITATION: Mishin et al, Acta Mater, 53, 4029 (2005)
Nickel ADP potential: Mishin et al. Acta Mater 2005 pp 4029
-Data below r=1.5 A is extrapolated
-F(rho) data not extrapolated
+Data below r=1.5 A is extrapolated; F(rho) data not extrapolated
1 Ni
3001 9.7054386687161695E-04 10000 5.1685168516851690E-04 5.1680000000000001E+00
28 58.690000 3.520000 bcc
diff --git a/potentials/Ni.meam b/potentials/Ni.meam
index ac119e6fe6..7fd8d19f52 100644
--- a/potentials/Ni.meam
+++ b/potentials/Ni.meam
@@ -1,2 +1,3 @@
+# DATE: 2007-06-11 CONTRIBUTOR: Greg Wagner, gjwagne@sandia.gov CITATION: Unknown
rc = 4.0
delr = 0.1
diff --git a/potentials/NiAlH_jea.eam.alloy b/potentials/NiAlH_jea.eam.alloy
index ee31393907..ff3149349b 100644
--- a/potentials/NiAlH_jea.eam.alloy
+++ b/potentials/NiAlH_jea.eam.alloy
@@ -1,6 +1,6 @@
-see James E Angelo, Neville R Moody, Michael I Baskes
-"Trapping of hydrogen to lattice defects in nickel", Modelling and
-Simulation in Materials Science & Engineering, vol. 3, pp. 289-307 (1995)
+DATE: 2007-11-30 CONTRIBUTOR: G. Ziegenhain, gerolf@ziegenhain.com CITATION: Moody and Baskes, Modell Sim Mater Sci Eng, 3, 289-307 (1995)
+see James E Angelo, Neville R Moody, Michael I Baskes "Trapping of hydrogen to lattice defects in nickel", Modelling and Simulation in Materials Science & Engineering, vol. 3, pp. 289-307 (1995)
+################################################
3 Ni Al H
1000 0.1300722995578975E-01 1000 0.5678391959798995E-02 0.5650000000000000E+01
28 58.710 3.5200 fcc
diff --git a/potentials/NiAlH_jea.eam.fs b/potentials/NiAlH_jea.eam.fs
index cad5fcdbb8..32e87c2276 100644
--- a/potentials/NiAlH_jea.eam.fs
+++ b/potentials/NiAlH_jea.eam.fs
@@ -1,6 +1,6 @@
-see James E Angelo, Neville R Moody, Michael I Baskes
-"Trapping of hydrogen to lattice defects in nickel", Modelling and
-Simulation in Materials Science & Engineering, vol. 3, pp. 289-307 (1995)
+DATE: 2007-11-30 CONTRIBUTOR: Unknown CITATION: Moody and Baskes, Modell Sim Mater Sci Eng, 3, 289-307 (1995)
+see James E Angelo, Neville R Moody, Michael I Baskes "Trapping of hydrogen to lattice defects in nickel", Modelling and Simulation in Materials Science & Engineering, vol. 3, pp. 289-307 (1995)
+################################################
3 Ni Al H
1000 0.1300722995578975E-01 1000 0.5678391959798995E-02 0.5650000000000000E+01
28 58.710 3.5200 fcc
diff --git a/potentials/Ni_smf7.eam b/potentials/Ni_smf7.eam
index 4ddc268d51..9fa6bc9097 100644
--- a/potentials/Ni_smf7.eam
+++ b/potentials/Ni_smf7.eam
@@ -1,4 +1,4 @@
-Ni functions for NiPd alloy (exponential Z) - S.M. Foiles, PRB, 32, 7685 (1985)
+DATE: 2007-06-11 CONTRIBUTOR: Stephen Foiles foiles@sandia.gov CITATION: Foiles, Phys Rev B 32, 7685 (1985) COMMENT: Ni functions for NiPd alloy (exponential Z) - S.M. Foiles, PRB, 32, 7685 (1985)
28 58.710 3.5200 FCC
500 4.0080160320641114e-04 500 9.6192384769538952e-03 4.8000000000000114e+00
0. -3.7126554861002070e-01 -6.0479555138022789e-01 -7.9881657783159099e-01 -9.7033414815713570e-01
diff --git a/potentials/Ni_u3.eam b/potentials/Ni_u3.eam
index 52de9dedcd..31e50f929c 100644
--- a/potentials/Ni_u3.eam
+++ b/potentials/Ni_u3.eam
@@ -1,4 +1,4 @@
-Ni function (universal 3), SM Foiles et al, PRB, 33, 7983 (1986)
+DATE: 2007-06-11 CONTRIBUTOR: Stephen Foiles, foiles@sandia.gov CITATION: Foiles et al, Phys Rev B, 33, 7983 (1986) COMMENT: Ni function (universal 3), SM Foiles et al, PRB, 33, 7983 (1986)
28 58.710 3.5200 FCC
500 5.0100200400801306e-04 500 9.6969696969697039e-03 4.8000000000000114e+00
0. -5.0517016048996766e-01 -7.9317853848267106e-01 -1.0217438587039425e+00 -1.2174805690269395e+00
diff --git a/potentials/Pd_u3.eam b/potentials/Pd_u3.eam
index 854fa7f495..0da598d714 100644
--- a/potentials/Pd_u3.eam
+++ b/potentials/Pd_u3.eam
@@ -1,4 +1,4 @@
-Pd functions (universal 3), SM Foiles et al, PRB, 33, 7983 (1986)
+DATE: 2007-06-11 CONTRIBUTOR: Stephen Foiles, foiles@sandia.gov CITATION: Foiles et al, Phys Rev B, 33, 7983 (1986) COMMENT: Pd functions (universal 3), SM Foiles et al, PRB, 33, 7983 (1986)
46 106.40 3.8900 FCC
500 5.0100200400801306e-04 500 1.0707070707070721e-02 5.3000000000000114e+00
0. -3.1306711517055952e-01 -5.5466277050516410e-01 -7.7291856038441153e-01 -9.7731378837169558e-01
diff --git a/potentials/Pt_u3.eam b/potentials/Pt_u3.eam
index e3be46277c..c2fce3f7b5 100644
--- a/potentials/Pt_u3.eam
+++ b/potentials/Pt_u3.eam
@@ -1,4 +1,4 @@
-Pt functions (universal 3), SM Foiles et al, PRB, 33, 7983 (1986)
+DATE: 2007-06-11 CONTRIBUTOR: Stephen Foiles, foiles@sandia.gov CITATION: Foiles et al, Phys Rev B, 33, 7983 (1986) COMMENT: Pt functions (universal 3), SM Foiles et al, PRB, 33, 7983 (1986)
78 195.09 3.9200 FCC
500 5.0100200400801306e-04 500 1.0707070707070721e-02 5.3000000000000114e+00
0. -4.8256532387839535e-01 -8.2163069483085494e-01 -1.1184672638766031e+00 -1.3913023282712871e+00
diff --git a/potentials/README b/potentials/README
index 23db18590e..b743bd0033 100644
--- a/potentials/README
+++ b/potentials/README
@@ -35,6 +35,39 @@ DATE will be added to the file. This means you can "diff" an old and
new log file and see that the potential file changed, which could
affect your simulation results.
+A small amount of metadata is included in the first line of each file
+in order to track the provenance of each file. The metadata is indicated
+by a keyword followed by white space, followed by the metadata,
+followed by whitespace. The metadata is intended to be straightforward and
+human-readable, while still conforming to a standard format.
+
+DATE: Format is "yyyy-mm-dd". This indicates the date of a
+significant change to the file. Multiple entries can
+appear in reverse chronological order. As described
+above, the first of these will be printed to the
+screen and log file when it is read
+by a LAMMPS input script.
+
+CONTRIBUTOR: Format is "name[, email address]". This indicates the person
+who contributed the file and/or who is best able to provide more details
+about its provenance.
+
+CITATION: Format is "surname[[, surname] and surname], Publication abbreviation
+with spaces and no periods, volume, page[-page], (year)"
+
+COMMENT: This one is optional and is used to hold any other text that can not go elsewhere.
+
+If the first line of the file is always skipped by
+the file reader,
+then the first line should begin with the DATE keyword.
+If the file format
+supports comment lines, then the first line
+should be a comment line with the metadata
+e.g. "# DATE: 2010-01-01..."
+If the first line of the file is required to
+begin with data, then the metadata will
+be appended to the first line e.g. "7 DATE: 2010-01-01..."
+
The prefix of each file indicates the element(s) it is parameterized
for. An additional lower-case identification tag may be appended.
diff --git a/potentials/Si.b.meam.sw.spline b/potentials/Si.b.meam.sw.spline
index 852c56b819..8f9aa46f87 100644
--- a/potentials/Si.b.meam.sw.spline
+++ b/potentials/Si.b.meam.sw.spline
@@ -1,4 +1,4 @@
-# Spline-based MEAM+SW potential for Si (F.H. Stillinger and T.A. Weber, Phys. Rev. B 31, 5262 (1985) with Balamane parameters: Balamane et al., Phys Rev B 46, 2250 (1992)).
+# DATE: 2012-10-26 CONTRIBUTOR: Robert Rudd, robert.rudd@llnl.gov CITATION: Balamane et al, Phys Rev B 46, 2250 (1992) COMMENT: Spline-based MEAM+SW potential for Si (F.H. Stillinger and T.A. Weber, Phys. Rev. B 31, 5262 (1985) with Balamane parameters: Balamane et al., Phys Rev B 46, 2250 (1992)).
37
-5.511362311759948+02 0.000000000000000000e+00
1 0 1 0
diff --git a/potentials/Si.edip b/potentials/Si.edip
index f18ba71935..b3b960e738 100644
--- a/potentials/Si.edip
+++ b/potentials/Si.edip
@@ -1,3 +1,5 @@
+# DATE: 2011-09-15 CONTRIBUTOR: Unknown CITATION: Justo, Bazant, Kaxiras, Bulatov and Yip, Phys Rev B, 58, 2539 (1998)
+
# EDIP parameters for various elements and mixtures
# multiple entries can be added to this file, LAMMPS reads the ones it needs
# these entries are in LAMMPS "metal" units
diff --git a/potentials/Si.sw b/potentials/Si.sw
index 16a56a2bc9..db4be100ef 100644
--- a/potentials/Si.sw
+++ b/potentials/Si.sw
@@ -1,3 +1,4 @@
+# DATE: 2007-06-11 CONTRIBUTOR: Aidan Thompson, athomps@sandia.gov CITATION: Stillinger and Weber, Phys Rev B, 31, 5262, (1985)
# Stillinger-Weber parameters for various elements and mixtures
# multiple entries can be added to this file, LAMMPS reads the ones it needs
# these entries are in LAMMPS "metal" units:
diff --git a/potentials/Si.tersoff b/potentials/Si.tersoff
index b59da25d08..31dff72e3c 100644
--- a/potentials/Si.tersoff
+++ b/potentials/Si.tersoff
@@ -1,3 +1,5 @@
+# DATE: 2007-10-25 CONTRIBUTOR: Aidan Thompson, athomps@sandia.gov CITATION: Tersoff, Phys Rev B, 37, 6991 (1988)
+
# Tersoff parameters for various elements and mixtures
# multiple entries can be added to this file, LAMMPS reads the ones it needs
# these entries are in LAMMPS "metal" units:
diff --git a/potentials/Si.tersoff.mod b/potentials/Si.tersoff.mod
index fcc65fb1c9..3b50faf60b 100644
--- a/potentials/Si.tersoff.mod
+++ b/potentials/Si.tersoff.mod
@@ -1,3 +1,5 @@
+# DATE: 2013-07-26 CONTRIBUTOR: Unknown CITATION: Kumagai, Izumi, Hara and Sakai, Comp Mat Sci, 39, 457 (2007)
+
# Modified Tersoff potential (named MOD potential) parameters for various elements and mixtures
# multiple entries can be added to this file, LAMMPS reads the ones it needs
# these entries are in LAMMPS "metal" units:
diff --git a/potentials/SiC.meam b/potentials/SiC.meam
index 6c8bf44b59..d07903c52a 100644
--- a/potentials/SiC.meam
+++ b/potentials/SiC.meam
@@ -1,3 +1,4 @@
+# DATE: 2007-06-11 CONTRIBUTOR: Greg Wagner, gjwagne@sandia.gov CITATION: Unknown
lattce(1,2) = 'dia'
Ec(1,2) = 6.4325
alpha(1,2) = 4.37
diff --git a/potentials/SiC.tersoff b/potentials/SiC.tersoff
index e42942b752..a9100930bc 100644
--- a/potentials/SiC.tersoff
+++ b/potentials/SiC.tersoff
@@ -1,3 +1,5 @@
+# DATE: 2011-04-26 CONTRIBUTOR: Aidan Thompson, athomps@sandia.gov CITATION: Tersoff, Phys Rev B, 39, 5566-5568 (1989)
+
# Si and C mixture, parameterized for Tersoff potential
# this file is from Rutuparna.Narulkar @ okstate.edu
# values are from Phys Rev B, 39, 5566-5568 (1989)
diff --git a/potentials/SiC.tersoff.zbl b/potentials/SiC.tersoff.zbl
index 122c793001..2b35c7d333 100644
--- a/potentials/SiC.tersoff.zbl
+++ b/potentials/SiC.tersoff.zbl
@@ -1,3 +1,5 @@
+# DATE: 2009-04-15 CONTRIBUTOR: Stephen Foiles, foiles@sandia.gov CITATION: Devanathan et al, J Nucl Mater, 253, 47 (1998)
+
# Tersoff parameters for various elements and mixtures
# multiple entries can be added to this file, LAMMPS reads the ones it needs
# these entries are in LAMMPS "metal" units:
diff --git a/potentials/SiCGe.tersoff b/potentials/SiCGe.tersoff
index 80450414d0..0f1aef3691 100644
--- a/potentials/SiCGe.tersoff
+++ b/potentials/SiCGe.tersoff
@@ -1,3 +1,5 @@
+# DATE: 2009-03-18 CONTRIBUTOR: Aidan Thompson, athomps@sandia.gov CITATION: Tersoff, Phys Rev B, 39, 5566 (1989)
+
# Tersoff parameters for various elements and mixtures
# multiple entries can be added to this file, LAMMPS reads the ones it needs
# these entries are in LAMMPS "metal" units:
diff --git a/potentials/SiC_1989.tersoff b/potentials/SiC_1989.tersoff
index 7e73697485..68b25a52cf 100644
--- a/potentials/SiC_1989.tersoff
+++ b/potentials/SiC_1989.tersoff
@@ -1,3 +1,5 @@
+# DATE: 2011-05-03 CONTRIBUTOR: Aidan Thompson, athomps@sandia.gov CITATION: Tersoff, Phys Rev B, 39, 5566 (1989)
+
# Si and C mixture, parameterized for Tersoff potential
# this file is from Saurav Goel - sg258@hw.ac.uk
# J. Tersoff, PRB, 39, 5566 (1989) + errata (PRB 41, 3248)
diff --git a/potentials/SiC_1990.tersoff b/potentials/SiC_1990.tersoff
index 2c511d79a7..07e6dbfeed 100644
--- a/potentials/SiC_1990.tersoff
+++ b/potentials/SiC_1990.tersoff
@@ -1,3 +1,5 @@
+# DATE: 2011-05-03 CONTRIBUTOR: Aidan Thompson, athomps@sandia.gov CITATION: Tersoff, Phys Rev Lett, 64, 1757 (1990)
+
# Si and C mixture, parameterized for Tersoff potential
# this file is from Saurav Goel - sg258@hw.ac.uk
# J. Tersoff, Phys. Rev. Lett. 64, 1757 (1990).
diff --git a/potentials/SiC_1994.tersoff b/potentials/SiC_1994.tersoff
index f020d59db9..6f5574961b 100644
--- a/potentials/SiC_1994.tersoff
+++ b/potentials/SiC_1994.tersoff
@@ -1,6 +1,8 @@
+# DATE: 2011-05-03 CONTRIBUTOR: Aidan Thompson, athomps@sandia.gov CITATION: Tersoff, Phys Rev B, 49, 16349 (1994)
+
# Si and C mixture, parameterized for Tersoff potential
# this file is from Saurav Goel - sg258@hw.ac.uk
-#J. Tersoff, Phys. Rev. B49, 16349 (1994).
+# J. Tersoff, Phys. Rev. B, 49, 16349 (1994).
# Tersoff parameters for various elements and mixtures
# multiple entries can be added to this file, LAMMPS reads the ones it needs
diff --git a/potentials/SiC_Erhart-Albe.tersoff b/potentials/SiC_Erhart-Albe.tersoff
index 6f6aa902d7..4666101e9a 100644
--- a/potentials/SiC_Erhart-Albe.tersoff
+++ b/potentials/SiC_Erhart-Albe.tersoff
@@ -1,3 +1,4 @@
+# DATE: 2009-05-05 CONTRIBUTOR: Felix Ulomek, ulomek@imm.rwth-aachen.de CITATION: Erhart and Albe, Phys Rev B, 71, 035211 (2005)
# Si and C mixture, parameterized for Tersoff potential
# this file is from ulomek(at)imm.rwth-aachen.de
# values are from Erhart/Albe - Phys Rev B, 71, 035211 (2005)
diff --git a/potentials/SiO.tersoff b/potentials/SiO.tersoff
index f9aca0bac4..f05da5e96c 100644
--- a/potentials/SiO.tersoff
+++ b/potentials/SiO.tersoff
@@ -1,3 +1,5 @@
+# DATE: 2010-08-16 CONTRIBUTOR: Teodoro Laino, teodoro.laino@gmail.com CITATION: S. Mumetoh et al, Comp Mat Sci, 39, 334-339 (2007)
+
# Tersoff parameters for various elements and mixtures
# multiple entries can be added to this file, LAMMPS reads the ones it needs
# these entries are in LAMMPS "metal" units:
diff --git a/potentials/Si_1.meam.spline b/potentials/Si_1.meam.spline
index 725021148b..1ebd09cf84 100644
--- a/potentials/Si_1.meam.spline
+++ b/potentials/Si_1.meam.spline
@@ -1,4 +1,4 @@
-# Spline-based MEAM potential for Si. Reference: T. J. Lenosky, B. Sadigh, E. Alonso, V. V. Bulatov, T. D. de la Rubia, J. Kim, A. F. Voter, and J. D. Kress, Modell. Simul. Mater. Sci. Eng. 8, 825 (2000)
+DATE: 2012-02-01 CONTRIBUTOR: Alexander Stukowski, stukowski@mm.tu-darmstadt.de CITATION: Lenosky, Sadigh, Alonso, Bulatov, de la Rubia, Kim, Voter and Kress, Modell Simul Mater Sci Eng, 8, 825 (2000) COMMENT: Spline-based MEAM potential for Si. Reference: T. J. Lenosky, B. Sadigh, E. Alonso, V. V. Bulatov, T. D. de la Rubia, J. Kim, A. F. Voter, and J. D. Kress, Modell. Simul. Mater. Sci. Eng. 8, 825 (2000)
10
-4.266966781858503300e+01 0.000000000000000000e+00
1 0 1 0
diff --git a/potentials/Si_2.meam.spline b/potentials/Si_2.meam.spline
index 7b7c4edc37..e988234b6d 100644
--- a/potentials/Si_2.meam.spline
+++ b/potentials/Si_2.meam.spline
@@ -1,4 +1,4 @@
-# Spline-based MEAM potential for Si. Reference: Y. A. Du, T. J. Lenosky, R. G. Hennig, S. Goedecker, J. W. Wilkins, physica status solidi (b) 248, p. 2050 (2011)
+# DATE: 2012-02-01 CONTRIBUTOR: Alexander Stukowski, stukowski@mm.tu-darmstadt.de CITATION: Du, Lenosky, Hennig, Goedecker, Wilkins, Phys Stat Sol, 248, 2050 (2011) COMMENT: Spline-based MEAM potential for Si. Reference: Y. A. Du, T. J. Lenosky, R. G. Hennig, S. Goedecker, J. W. Wilkins, physica status solidi (b) 248, p. 2050 (2011)
8
-8.981284530036851566e-01 0.000000000000000000e+00
1 0 1 0
diff --git a/potentials/Ta06A.snapcoeff b/potentials/Ta06A.snapcoeff
index f16414b2c9..ad2dfa4bc5 100644
--- a/potentials/Ta06A.snapcoeff
+++ b/potentials/Ta06A.snapcoeff
@@ -1,3 +1,4 @@
+# DATE: 2014-09-05 CONTRIBUTOR: Aidan Thompson athomps@sandia.gov CITATION: Thompson, Swiler, Trott, Foiles and Tucker, arxiv.org, 1409.3880 (2014)
# LAMMPS SNAP coefficients for Ta_Cand06A
diff --git a/potentials/Ta06A.snapparam b/potentials/Ta06A.snapparam
index 8516e083ef..0627253341 100644
--- a/potentials/Ta06A.snapparam
+++ b/potentials/Ta06A.snapparam
@@ -1,3 +1,5 @@
+# DATE: 2014-09-05 CONTRIBUTOR: Aidan Thompson athomps@sandia.gov CITATION: Thompson, Swiler, Trott, Foiles and Tucker, arxiv.org, 1409.3880 (2014)
+
# LAMMPS SNAP parameters for Ta_Cand06A
# required
diff --git a/potentials/Ta06A_pot.snap b/potentials/Ta06A_pot.snap
index 73d9a63f03..c29a434dd7 100644
--- a/potentials/Ta06A_pot.snap
+++ b/potentials/Ta06A_pot.snap
@@ -1,3 +1,5 @@
+# DATE: 2014-09-05 CONTRIBUTOR: Aidan Thompson athomps@sandia.gov CITATION: Thompson, Swiler, Trott, Foiles and Tucker, arxiv.org, 1409.3880 (2014)
+
# Definition of SNAP potential Ta_Cand06A
# Assumes 1 LAMMPS atom type
diff --git a/potentials/Ti.meam.spline b/potentials/Ti.meam.spline
index 07952c3187..2a442f87e2 100644
--- a/potentials/Ti.meam.spline
+++ b/potentials/Ti.meam.spline
@@ -1,4 +1,4 @@
-# Spline-based MEAM potential for Ti. Reference: R. G. Hennig, T. J. Lenosky, D. R. Trinkle, S. P. Rudin, and J. W. Wilkins, Phys. Rev. B 78, 054121 (2008)
+# DATE: 2012-02-01 CONTRIBUTOR: Alexander Stukowski, stukowski@mm.tu-darmstadt.de CITATION: Hennig, Lenosky, Trinkle, Rudin, and Wilkins, Phys Rev B, 78, 054121 (2008) COMMENT: Spline-based MEAM potential for Ti. Reference: R. G. Hennig, T. J. Lenosky, D. R. Trinkle, S. P. Rudin, and J. W. Wilkins, Phys. Rev. B 78, 054121 (2008)
13
-20.0 0.0
1 0 1 0
diff --git a/potentials/Ti.meam.sw.spline b/potentials/Ti.meam.sw.spline
index a4997cf8fc..8d21384a25 100644
--- a/potentials/Ti.meam.sw.spline
+++ b/potentials/Ti.meam.sw.spline
@@ -1,4 +1,4 @@
-# Spline-based MEAM+SW potential for Ti (R.G. Hennig et al., Phys. Rev. B 78, 054121 (2008)).
+# DATE: 2012-02-01 CONTRIBUTOR: Robert Rudd, robert.rudd@llnl.gov CITATION: Hennig, Lenosky, Trinkle, Rudin, and Wilkins, Phys Rev B, 78, 054121 (2008) COMMENT: Spline-based MEAM+SW potential for Ti (R.G. Hennig et al., Phys. Rev. B 78, 054121 (2008)).
13
-20.0 0.0
1 0 1 0
diff --git a/potentials/VFe_mm.eam.fs b/potentials/VFe_mm.eam.fs
index 66a759e23c..6d13afcfbc 100644
--- a/potentials/VFe_mm.eam.fs
+++ b/potentials/VFe_mm.eam.fs
@@ -1,6 +1,6 @@
-Sourse: M.I. Mendelev, will be published
-Contact information: mendelev@ameslab.gov
+DATE: 2007-06-11 CONTRIBUTOR: MI Mendelev, mendelev@ameslab.gov CITATION: Unknown
Sunday, Jun 10, 2007 The potential was taken from v1_20_V (in C:\SIMULATION.MD\V-Fe\v1_20)
+################################################
2 V Fe
10000 5.00000000000000E-0002 10000 5.30000000000000E-0004 5.30000000000000E+0000
23 5.09415000000000E+0001 3.02987000000000E+0000 bcc
diff --git a/potentials/W_zhou.eam.alloy b/potentials/W_zhou.eam.alloy
index 7b5732ed3c..290e3e590e 100644
--- a/potentials/W_zhou.eam.alloy
+++ b/potentials/W_zhou.eam.alloy
@@ -1,6 +1,6 @@
+DATE: 2007-10-12 CONTRIBUTOR: G. Ziegenhain, gerolf@ziegenhain.com CITATION: Zhou et al, Acta Mater, 49, 4005 (2001)
#-> LAMMPS Potential File in DYNAMO 86 setfl Format <-#
# Zhou W Acta mater(2001)49:4005
-# Implemented by G. Ziegenhain (2007) gerolf@ziegenhain.com
1 W
10001 0.04017247983432866570 10001 0.00078917108289171083 7.89250000000000007105
1 183.84000000000000341061 3.15700000000000002842 BCC
diff --git a/potentials/Zr_mm.eam.fs b/potentials/Zr_mm.eam.fs
index 2327b1366f..6b400cd879 100644
--- a/potentials/Zr_mm.eam.fs
+++ b/potentials/Zr_mm.eam.fs
@@ -1,6 +1,6 @@
-Sourse: Potential #3 from [M.I. Mendelev and G.J. Ackland, Phil. Mag. Letters 87, 349-359 (2007).]
-Contact information: mendelev@ameslab.gov
+DATE: 2007-06-11 CONTRIBUTOR: MI Mendelev, mendelev@ameslab.gov CITATION: Mendelev and Ackland, Phil Mag Lett 87, 349-359 (2007)
Sunday, Jun 10, 2007 The potential was taken from v3_10_hcp (in C:\SIMULATION.MD\Zr\Results\v3_10)
+################################################
1 Zr
10000 5.00000000000000E-0002 10000 7.60000000000000E-0004 7.60000000000000E+0000
40 9.12240000000000E+0001 3.22029900000000E+0000 hcp
diff --git a/potentials/ffield.comb b/potentials/ffield.comb
index eba2f7c62c..2e685a9ed4 100644
--- a/potentials/ffield.comb
+++ b/potentials/ffield.comb
@@ -1,3 +1,4 @@
+# DATE: 2011-02-22 DATE: 2010-12-17 CONTRIBUTOR: Tzu-Ray Shan, tnshan@sandia.gov CITATION: Shan, Devine, Sinnott and Phillpot, Phys Rev B, 81, 125328 (2010)
# COMB parameters for various elements (Si, Cu, Hf, Ti, O) and mixtures (their oxides and alloys)
# Edited by Tzu-Ray Shan from MSE, Univ. FL in Apr 2010
#
diff --git a/potentials/ffield.comb3 b/potentials/ffield.comb3
index 4a98f78c69..3c69fe9a2b 100644
--- a/potentials/ffield.comb3
+++ b/potentials/ffield.comb3
@@ -1,3 +1,4 @@
+ # DATE: 2014-02-01 DATE: 2013-11-04 CONTRIBUTOR: Tzu-Ray Shan, tnshan@sandia.gov CITATION: Liang, Shan, Cheng, Devine, Noordhoek, Li, Lu, Phillpot and Sinnott, Mater Sci Eng Rep, 74, 255-279 (2013)
# ffield.comb3 file for LAMMPS/COMB3, converted from COMB3 code parameters O Cu N C H Ti Zn Zr
# Converted on: 2014-01-30
#
diff --git a/potentials/ffield.eim b/potentials/ffield.eim
index bce74063b8..b29bee83a4 100644
--- a/potentials/ffield.eim
+++ b/potentials/ffield.eim
@@ -1,4 +1,4 @@
- global: 2.0000e+00 -1.6450e+00 1.6450e+00
+ global: 2.0000e+00 -1.6450e+00 1.6450e+00 ### DATE: 2010-08-31 CONTRIBUTOR: Xiaowang Zhou, xzhou@sandia.gov CITATION: Zhou, unknown
element: Li 3 6.9410e+00 9.8000e-01 1.1220e+00 1.1220e+00 -1.6500e+00 0.0000e+00
element: Na 11 2.2990e+01 9.3000e-01 1.3690e+00 1.3690e+00 -1.1100e+00 0.0000e+00
element: K 19 3.9100e+01 8.2000e-01 1.6910e+00 1.6910e+00 -9.3400e-01 0.0000e+00
diff --git a/potentials/ffield.reax.AB b/potentials/ffield.reax.AB
index a745193882..c34e5483d2 100644
--- a/potentials/ffield.reax.AB
+++ b/potentials/ffield.reax.AB
@@ -1,4 +1,4 @@
-Reactive MD-force field for Ammonia Borane: Weismiller, M.R.; van Duin, A.C.T.; Lee, J.; Yetter, R.A. J. Phys. Chem. A 2010, 114, 5485-5492
+DATE: 2011-02-18 CONTRIBUTOR: Aidan Thompson, athomps@sandia.gov CITATION: Weismiller, van Duin, Lee, Yetter, J Phys Chem A, 114, 5485-5492 (2010) COMMENT: Reactive MD-force field for Ammonia Borane: Weismiller, M.R.; van Duin, A.C.T.; Lee, J.; Yetter, R.A. J. Phys. Chem. A 2010, 114, 5485-5492
39 ! Number of general parameters
50.0000 !Overcoordination parameter
9.4514 !Overcoordination parameter
diff --git a/potentials/ffield.reax.AuO b/potentials/ffield.reax.AuO
index e258b733b6..1d5b4b1bca 100644
--- a/potentials/ffield.reax.AuO
+++ b/potentials/ffield.reax.AuO
@@ -1,4 +1,4 @@
-Reactive MD-force field: Au-Au: Keith, J. A. et al. Phys Rev B 2010, 81, 235404; Joshi, K. et al., J. Mat. Chem 2010, 20, 10431-10437
+DATE: 2011-02-18 CONTRIBUTOR: Aidan Thompson, athomps@sandia.gov CITATION: Joshi et al, J Mat Chem, 20, 10431-10437 (2010) COMMENT: Reactive MD-force field: Au-Au: Keith, J. A. et al. Phys Rev B 2010, 81, 235404; Joshi, K. et al., J. Mat. Chem 2010, 20, 10431-10437
39 ! Number of general parameters
50.0000 !Overcoordination parameter
9.5469 !Overcoordination parameter
diff --git a/potentials/ffield.reax.FC b/potentials/ffield.reax.FC
index 4f19cf57d3..4629c3b2ac 100644
--- a/potentials/ffield.reax.FC
+++ b/potentials/ffield.reax.FC
@@ -1,4 +1,4 @@
-Reactive MD-force field: Singh, Phys. Rev. B 87, 104114 (2013)
+DATE: 2013-06-28 CONTRIBUTOR: Aidan Thompson, athomps@sandia.gov CITATION: Singh, Phys Rev B 87, 104114 (2013) COMMENT: Reactive MD-force field: Singh, Phys. Rev. B 87, 104114 (2013)
39 ! Number of general parameters
50.0000 !Overcoordination parameter
9.5469 !Overcoordination parameter
diff --git a/potentials/ffield.reax.Fe_O_C_H b/potentials/ffield.reax.Fe_O_C_H
index c3b46afec3..97c836fc55 100644
--- a/potentials/ffield.reax.Fe_O_C_H
+++ b/potentials/ffield.reax.Fe_O_C_H
@@ -1,4 +1,4 @@
-Reactive MD-force field: Fe/O/water: Aryanpour, M.; van Duin, A. C. T.; Kubicki, J. D. J. Phys. Chem. A 2010, 114, 6298-6307
+DATE: 2011-02-18 CONTRIBUTOR: Aidan Thompson, athomps@sandia.gov CITATION: Aryanpour, van Duin and Kubicki, J Phys Chem A, 114, 6298-6307 (2010) COMMENT Reactive MD-force field: Fe/O/water: Aryanpour, M.; van Duin, A. C. T.; Kubicki, J. D. J. Phys. Chem. A 2010, 114, 6298-6307
39 ! Number of general parameters
50.0000 !Overcoordination parameter
9.5469 !Overcoordination parameter
diff --git a/potentials/ffield.reax.V_O_C_H b/potentials/ffield.reax.V_O_C_H
index 75f2aa6687..50a20332ff 100644
--- a/potentials/ffield.reax.V_O_C_H
+++ b/potentials/ffield.reax.V_O_C_H
@@ -1,4 +1,4 @@
-Reactive MD-force field: V/O/C/H potential: Chenoweth, K.; et al. J. Phys. Chem. C, 2008, 112, 14645-14654.
+DATE: 2011-02-18 CONTRIBUTOR: Aidan Thompson, athomps@sandia.gov CITATION: Chenoweth et al, J Phys Chem C, 112, 14645-14654 (2008) COMMENT Reactive MD-force field: V/O/C/H potential: Chenoweth, K.; et al. J. Phys. Chem. C, 2008, 112, 14645-14654.
39 ! Number of general parameters
50.0000 !Overcoordination parameter
9.5469 !Overcoordination parameter
diff --git a/potentials/ffield.reax.ZnOH b/potentials/ffield.reax.ZnOH
index 988dd39375..3f09251df4 100644
--- a/potentials/ffield.reax.ZnOH
+++ b/potentials/ffield.reax.ZnOH
@@ -1,4 +1,4 @@
-Reactive MD-force field: water/zinc: Raymand, D.; van Duin, A. C. T.; Spangberg, D.; Goddard, W. A.; Hermansson, K. Surface Science 2010, 604, 9-10, 741-752.
+DATE: 2011-02-18 CONTRIBUTOR: Aidan Thompson, athomps@sandia.gov CITATION: Raymand, van Duin, Spangberg, Goddard and Hermansson, Surf Sci, 604, 741-752 (2010) COMMENT: Reactive MD-force field: water/zinc: Raymand, D.; van Duin, A. C. T.; Spangberg, D.; Goddard, W. A.; Hermansson, K. Surface Science 2010, 604, 9-10, 741-752.
39 ! Number of general parameters
50.0000 !Overcoordination parameter
9.5469 !Overcoordination parameter
diff --git a/potentials/ffield.reax.budzien b/potentials/ffield.reax.budzien
index 52e28165c7..b5663f5fcd 100644
--- a/potentials/ffield.reax.budzien
+++ b/potentials/ffield.reax.budzien
@@ -1,4 +1,4 @@
-Reactive MD-force field: PETN: J. Budzien, A. P. Thompson, and S. V. Zybin, J. Phys. Chem., 113 13142 (2009).
+DATE: 2010-02-19 CONTRIBUTOR: Aidan Thompson, athomps@sandia.gov CITATION: Budzien, Thompson and Zybin, J Phys Chem, 113, 13142 (2009) COMMENT: Reactive MD-force field: PETN: J. Budzien, A. P. Thompson, and S. V. Zybin, J. Phys. Chem., 113 13142 (2009).
39 ! Number of general parameters
50.0000 !Overcoordination parameter
9.4514 !Overcoordination parameter
diff --git a/potentials/ffield.reax.cho b/potentials/ffield.reax.cho
index 948773c921..e16d1e11bc 100644
--- a/potentials/ffield.reax.cho
+++ b/potentials/ffield.reax.cho
@@ -1,4 +1,4 @@
-Reactive MD-force field c/h/o combustion force field: Chenoweth, K.; van Duin, A.C.T.; Goddard, W.A. J. Phys. Chem. A 2008, 112, 1040-1053.
+DATE: 2011-02-18 DATE: 2010-11-03 DATE: 2010-02-19 CONTRIBUTOR: Aidan Thompson, athomps@sandia.gov CITATION: Chenoweth, van Duin and Goddard, J Phys Chem A, 112, 1040-1053 (2008) COMMENT: Reactive MD-force field c/h/o combustion force field: Chenoweth, K.; van Duin, A.C.T.; Goddard, W.A. J. Phys. Chem. A 2008, 112, 1040-1053.
39 ! Number of general parameters
50.0000 !p(boc1)
9.5469 !p(boc2)
diff --git a/potentials/ffield.reax.lg b/potentials/ffield.reax.lg
index 8a9e7fdfaa..e8650d7a9a 100644
--- a/potentials/ffield.reax.lg
+++ b/potentials/ffield.reax.lg
@@ -1,4 +1,4 @@
-Reactive MD-force field: nitramines (RDX/HMX/TATB/PETN))+lg: L. Liu, Y. Liu, S. V. Zybin, H. Sun and W. A. Goddard, Journal of Physical Chemistry A, 115, 11016-11022 (2011).
+DATE: 2012-01-06 CONTRIBUTOR: Aidan Thompson, athomps@sandia.gov CITATION: Liu, Liu, Zybin, Sun and Goddard, J Phys Chem A, 115, 11016-11022 (2011) COMMENT: Reactive MD-force field: nitramines (RDX/HMX/TATB/PETN))+lg: L. Liu, Y. Liu, S. V. Zybin, H. Sun and W. A. Goddard, Journal of Physical Chemistry A, 115, 11016-11022 (2011).
39 ! Number of general parameters
50.0000 !Overcoordination parameter
9.4514 !Overcoordination parameter
diff --git a/potentials/ffield.reax.mattsson b/potentials/ffield.reax.mattsson
index ab4e76c10f..9ab2ae6bb9 100644
--- a/potentials/ffield.reax.mattsson
+++ b/potentials/ffield.reax.mattsson
@@ -1,4 +1,4 @@
-Reactive MD-force field: general-purpose hydrocarbon parameterization: T. R. Mattsson, J. M. D. Lane, K. R. Cochrane, M. P. Desjarlais, A. P. Thompson, F. Pierce, and G. S. Grest, Phys. Rev. B, 81 054103 (2010).
+DATE: 2010-02-19 CONTRIBUTOR: Aidan Thompson, athomps@sandia.gov CITATION: Mattsson, Lane, Cochrane, Desjarlais, Thompson, Pierce and Grest, Phys Rev B, 81, 054103 (2010) COMMENT: Reactive MD-force field: general-purpose hydrocarbon parameterization: T. R. Mattsson, J. M. D. Lane, K. R. Cochrane, M. P. Desjarlais, A. P. Thompson, F. Pierce, and G. S. Grest, Phys. Rev. B, 81 054103 (2010).
39 ! Number of general parameters
50.0000 !Overcoordination parameter
9.5469 !Overcoordination parameter
diff --git a/potentials/ffield.reax.rdx b/potentials/ffield.reax.rdx
index 84e22bba68..eb4fecd7a0 100644
--- a/potentials/ffield.reax.rdx
+++ b/potentials/ffield.reax.rdx
@@ -1,4 +1,4 @@
-Reactive MD-force field nitramines (RDX/HMX/TATB/PETN): Strachan, A.; et al. Phys. Rev. Lett. 2003, 91, 098301
+DATE: 2010-02-19 CONTRIBUTOR: Aidan Thompson, athomps@sandia.gov CITATION: Strachan et al, Phys Rev Lett, 91, 098301 (2003) COMMENT: Reactive MD-force field nitramines (RDX/HMX/TATB/PETN): Strachan, A.; et al. Phys. Rev. Lett. 2003, 91, 098301
39 ! Number of general parameters
50.0000 !Overcoordination parameter
9.4514 !Overcoordination parameter
diff --git a/potentials/lib.comb3 b/potentials/lib.comb3
index f474278423..da19fea5a7 100644
--- a/potentials/lib.comb3
+++ b/potentials/lib.comb3
@@ -1,4 +1,4 @@
- 0.3200000E+01 0.3700000E+01 0.2000000E+01 0.3000000E+01 0.3200000E+01 0.3700000E+01 #cccuts,radcuts,chcuts
+ 0.3200000E+01 0.3700000E+01 0.2000000E+01 0.3000000E+01 0.3200000E+01 0.3700000E+01 ### DATE: 2014-02-01 DATE: 2013-11-04 CONTRIBUTOR: Tzu-Ray Shan, tnshan@sandia.gov CITATION: Liang, Shan, Cheng, Devine, Noordhoek, Li, Lu, Phillpot and Sinnott, Mater Sci Eng Rep, 74, 255-279 (2013) COMMENT: cccuts,radcuts,chcuts
-0.4005944E-02 0.4719551E+00 0.1621693E+00 -0.2101856E-01 0.2410780E+00 -0.1209284E-01 -0.1471218E+00 #CH angle function when
4 3 1 # # of bonds for PCN,rad,tor spl
4 4 4 # max # of PCN spline func
diff --git a/potentials/library.meam b/potentials/library.meam
index 273aab8d50..38a52bed0a 100644
--- a/potentials/library.meam
+++ b/potentials/library.meam
@@ -1,3 +1,4 @@
+# DATE: 2012-06-29 DATE: 2007-06-11 CONTRIBUTOR: Greg Wagner, gjwagne@sandia.gov CITATION: Baskes, Phys Rev B, 46, 2727-2742 (1992)
# meam data from vax files fcc,bcc,dia 11/4/92
# elt lat z ielement atwt
# alpha b0 b1 b2 b3 alat esub asub
--
GitLab