From 41e050aa8aeddb9fd7df7bcf55e5fefffacb8e8c Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 14 Jun 2020 06:41:59 -0400 Subject: [PATCH] apply UNITS: tag to a whole bunch of potential files --- potentials/Ag_u3.eam | 2 +- potentials/AlCu.eam.alloy | 2 +- potentials/AlFe_mm.eam.fs | 2 +- potentials/AlO.eam.alloy | 2 +- potentials/AlSiMgCuFe.meam | 2 +- potentials/Al_jnp.eam | 2 +- potentials/Al_mm.eam.fs | 2 +- potentials/Al_zhou.eam.alloy | 2 +- potentials/Au_u3.eam | 2 +- potentials/BNC.tersoff | 2 +- potentials/CH.airebo | 2 +- potentials/CH.airebo-m | 2 +- potentials/CH.rebo | 2 +- potentials/CdTe.sw | 2 +- potentials/CdTeZnSeHgS0.sw | 2 +- potentials/CoAl.eam.alloy | 2 +- potentials/Cu.meam | 2 +- potentials/CuNi.eam.alloy | 2 +- potentials/CuTa.eam.alloy | 2 +- potentials/CuZr_mm.eam.fs | 2 +- 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 | 2 +- potentials/Fe_mm.eam.fs | 2 +- potentials/GaN.sw | 2 +- potentials/GaN.tersoff | 2 +- potentials/Ge.tersoff | 2 +- potentials/Mg_mm.eam.fs | 2 +- potentials/Ni.meam | 2 +- potentials/NiAlH_jea.eam.alloy | 2 +- potentials/NiAlH_jea.eam.fs | 2 +- potentials/Ni_smf7.eam | 2 +- potentials/Ni_u3.eam | 2 +- potentials/Pd_u3.eam | 2 +- potentials/Pt_u3.eam | 2 +- potentials/Si.b.meam.sw.spline | 2 +- potentials/Si.sw | 2 +- potentials/Si.tersoff | 2 +- potentials/Si.tersoff.mod | 2 +- potentials/Si.tersoff.modc | 2 +- potentials/SiC.gw | 2 +- potentials/SiC.gw.zbl | 2 +- potentials/SiC.meam | 2 +- 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 | 2 +- potentials/SiC_Erhart-Albe.tersoff | 2 +- potentials/SiO.tersoff | 2 +- potentials/Si_1.meam.spline | 2 +- potentials/Si_2.meam.spline | 2 +- potentials/Ti.meam.spline | 2 +- potentials/Ti.meam.sw.spline | 2 +- potentials/TiO.meam.spline | 2 +- potentials/VFe_mm.eam.fs | 2 +- potentials/WL.meam | 2 +- potentials/W_zhou.eam.alloy | 2 +- potentials/Zr_mm.eam.fs | 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/library.meam | 2 +- 76 files changed, 76 insertions(+), 76 deletions(-) diff --git a/potentials/Ag_u3.eam b/potentials/Ag_u3.eam index f71400e23c..44b94f66fe 100644 --- a/potentials/Ag_u3.eam +++ b/potentials/Ag_u3.eam @@ -1,4 +1,4 @@ -DATE: 2007-06-11 CONTRIBUTOR: Stephen Foiles, foiles@sandia.gov CITATION: Foiles et al, Phys Rev B, 33, 7983 (1986) COMMENT: Ag functions (universal 3) +DATE: 2007-06-11 UNITS: metal CONTRIBUTOR: Stephen Foiles, foiles@sandia.gov 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.eam.alloy b/potentials/AlCu.eam.alloy index 26c8d8944d..047e3e0d3e 100644 --- a/potentials/AlCu.eam.alloy +++ b/potentials/AlCu.eam.alloy @@ -1,4 +1,4 @@ -DATE: 2008-10-01 DATE: 2007-06-11 CONTRIBUTOR: Unknown CITATION: Cai and Ye, Phys Rev B, 54, 8398-8410 (1996) +DATE: 2008-10-01 UNITS: metal 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## ################################################ 2 Al Cu diff --git a/potentials/AlFe_mm.eam.fs b/potentials/AlFe_mm.eam.fs index 65caea90fa..074c791786 100644 --- a/potentials/AlFe_mm.eam.fs +++ b/potentials/AlFe_mm.eam.fs @@ -1,4 +1,4 @@ -DATE: 2007-06-11 CONTRIBUTOR: MI Mendelev, mendelev@ameslab.gov CITATION: Mendelev, Srolovitz, Ackland and Han, J Mater Res 20, 208-218 (2005) +DATE: 2007-06-11 UNITS: metal 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 diff --git a/potentials/AlO.eam.alloy b/potentials/AlO.eam.alloy index 2d309bcc1b..2c13804d3f 100644 --- a/potentials/AlO.eam.alloy +++ b/potentials/AlO.eam.alloy @@ -1,4 +1,4 @@ -DATE: 2015-02-19 CONTRIBUTOR: Ray Shan, tnshan@sandia.gov CITATION: Streitz and Mintmire, Phys Rev B, 50, 11996-12003 (1994) +DATE: 2015-02-19 UNITS: metal CONTRIBUTOR: Ray Shan, tnshan@sandia.gov CITATION: Streitz and Mintmire, Phys Rev B, 50, 11996-12003 (1994) Streitz and Mintmire FS EAM potential for Al-O, with additions by Zhou (2004) Formatted for LAMMPS 2 Al O diff --git a/potentials/AlSiMgCuFe.meam b/potentials/AlSiMgCuFe.meam index bbc8894a04..887eb7189d 100644 --- a/potentials/AlSiMgCuFe.meam +++ b/potentials/AlSiMgCuFe.meam @@ -1,4 +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) +# DATE: 2012-06-29 UNITS: metal 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 # https://doi.org/10.1103/PhysRevB.85.245102 diff --git a/potentials/Al_jnp.eam b/potentials/Al_jnp.eam index da32f6339d..026498b6b1 100644 --- a/potentials/Al_jnp.eam +++ b/potentials/Al_jnp.eam @@ -1,4 +1,4 @@ -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 +DATE: 2007-06-11 UNITS: metal 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 b3919f964d..5629869035 100644 --- a/potentials/Al_mm.eam.fs +++ b/potentials/Al_mm.eam.fs @@ -1,4 +1,4 @@ -DATE: 2007-06-11 CONTRIBUTOR: MI Mendelev, mendelev@ameslab.gov CITATION: Unknown +DATE: 2007-06-11 UNITS: metal 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 diff --git a/potentials/Al_zhou.eam.alloy b/potentials/Al_zhou.eam.alloy index 179af354cd..36abfcd373 100644 --- a/potentials/Al_zhou.eam.alloy +++ b/potentials/Al_zhou.eam.alloy @@ -1,4 +1,4 @@ -DATE: 2007-10-12 CONTRIBUTOR: G. Ziegenhain, gerolf@ziegenhain.com CITATION: Zhou et al, Acta Mater, 49, 4005 (2001) +DATE: 2007-10-12 UNITS: metal 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 1 Al diff --git a/potentials/Au_u3.eam b/potentials/Au_u3.eam index 677173a349..c1839f234b 100644 --- a/potentials/Au_u3.eam +++ b/potentials/Au_u3.eam @@ -1,4 +1,4 @@ -DATE: 2007-06-11 CONTRIBUTOR: Stephen Foiles, foiles@sandia.gov CITATION: Foiles et al, Phys Rev B, 33, 7983 (1986) COMMENT: Au functions (universal 3) +DATE: 2007-06-11 UNITS: metal CONTRIBUTOR: Stephen Foiles, foiles@sandia.gov 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 1630062524..1bb178e4b0 100644 --- a/potentials/BNC.tersoff +++ b/potentials/BNC.tersoff @@ -1,4 +1,4 @@ -# DATE: 2013-03-21 CONTRIBUTOR: Cem Sevik CITATION: Kinaci, Haskins, Sevik and Cagin, Phys Rev B, 86, 115410 (2012) +# DATE: 2013-03-21 UNITS: metal 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/CH.airebo b/potentials/CH.airebo index c89077194f..590145563e 100644 --- a/potentials/CH.airebo +++ b/potentials/CH.airebo @@ -1,4 +1,4 @@ -# DATE: 2011-10-25 CONTRIBUTOR: Ase Henry, ase@gatech.edu CITATION: Stuart, Tutein and Harrison, J Chem Phys, 112, 6472-6486 (2000) +# DATE: 2011-10-25 UNITS: metal 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/CH.airebo-m b/potentials/CH.airebo-m index 3a0299c161..1e20b7e9c8 100644 --- a/potentials/CH.airebo-m +++ b/potentials/CH.airebo-m @@ -1,4 +1,4 @@ -# DATE: 2016-03-15 CONTRIBUTOR: T.C. O'Connor CITATION: O'Connor, Andzelm, Robbins, J. Chem. Phys. 142, 024903 (2015) +# DATE: 2016-03-15 UNITS: metal CONTRIBUTOR: T.C. O'Connor CITATION: O'Connor, Andzelm, Robbins, J. Chem. Phys. 142, 024903 (2015) # AIREBO-M of T.C. O'Connor, J.W. Andzelm, M.O. Robbins (2015) # Citation: J. Chem. Phys. 142, 024903 (2015); https://doi.org/10.1063/1.4905549 # Based on AIREBO of S.J. Stuart, A.B. Tutein, J.A. Harrison (2000) diff --git a/potentials/CH.rebo b/potentials/CH.rebo index 08b1b19dc2..236784ea39 100644 --- a/potentials/CH.rebo +++ b/potentials/CH.rebo @@ -1,4 +1,4 @@ -# DATE: 2018-7-3 CONTRIBUTOR: Cyril Falvo, cyril.falvo@u-psud.fr +# DATE: 2018-7-3 UNITS: metal CONTRIBUTOR: Cyril Falvo, cyril.falvo@u-psud.fr # REBO2 Brenner potential modified from CH.airebo # Cite as D. W. Brenner, O. A. Shenderova, J. A. Harrison, S. J. Stuart, B. Ni, and S. B. Sinnott, # "A second- generation reactive empirical bond order (rebo) potential energy expression for hydrocarbons.", diff --git a/potentials/CdTe.sw b/potentials/CdTe.sw index 3259657d06..2f091bdf89 100644 --- a/potentials/CdTe.sw +++ b/potentials/CdTe.sw @@ -1,4 +1,4 @@ -# DATE: 2007-06-11 CONTRIBUTOR: Unknown CITATION: Wang, Stroud and Markworth, Phys Rev B, 40, 3129 (1989). +# DATE: 2007-06-11 UNITS: metal 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/CdTeZnSeHgS0.sw b/potentials/CdTeZnSeHgS0.sw index d6f05d41df..dfd8025533 100644 --- a/potentials/CdTeZnSeHgS0.sw +++ b/potentials/CdTeZnSeHgS0.sw @@ -1,4 +1,4 @@ -### DATE: 2013-08-09 CONTRIBUTOR: X. W. Zhou, xzhou@sandia.gov, CITATION: Zhou, Ward, Martin, van Swol, Cruz-Campa, and D. Zubia, Phys. Rev. B, 88, 085309 (2013). +### DATE: 2013-08-09 UNITS: metal CONTRIBUTOR: X. W. Zhou, xzhou@sandia.gov, CITATION: Zhou, Ward, Martin, van Swol, Cruz-Campa, and D. Zubia, Phys. Rev. B, 88, 085309 (2013). # # Note that the way the parameters can be entered is not unique. # As one way, we assume that eps_ijk is equal to eps_ik and diff --git a/potentials/CoAl.eam.alloy b/potentials/CoAl.eam.alloy index ee9265f6f1..e800b993eb 100644 --- a/potentials/CoAl.eam.alloy +++ b/potentials/CoAl.eam.alloy @@ -1,4 +1,4 @@ -DATE: 2007-06-11 CONTRIBUTOR: Unknown CITATION: Vailhe and Farkas, J Mater Res, 12, 2559 (1997) +DATE: 2007-06-11 UNITS: metal 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 diff --git a/potentials/Cu.meam b/potentials/Cu.meam index faaa4b5411..64fddf111f 100644 --- a/potentials/Cu.meam +++ b/potentials/Cu.meam @@ -1,3 +1,3 @@ -# DATE: 2007-06-11 CONTRIBUTOR: Greg Wagner, gjwagne@sandia.gov CITATION: Unknown +# DATE: 2007-06-11 UNITS: metal 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 fc8a09e739..5246d3cba1 100644 --- a/potentials/CuNi.eam.alloy +++ b/potentials/CuNi.eam.alloy @@ -1,4 +1,4 @@ -DATE: 2014-07-11 CONTRIBUTOR: Berk Onat, onat@seas.harvard.edu CITATION: Onat and Durukanoglu, J Phys Cond Matt, 26, 035404 (2014) +DATE: 2014-07-11 UNITS: metal 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 2 Ni Cu diff --git a/potentials/CuTa.eam.alloy b/potentials/CuTa.eam.alloy index 9973df79ff..112d5e95ab 100644 --- a/potentials/CuTa.eam.alloy +++ b/potentials/CuTa.eam.alloy @@ -1,4 +1,4 @@ -DATE: 2015-12-09 CONTRIBUTOR: Xiaowang Zhou CITATION: X. W. Zhou, R. A. Johnson, H. N. G. Wadley, Phys. Rev. B, 69, 144113 (2004) +DATE: 2015-12-09 UNITS: metal CONTRIBUTOR: Xiaowang Zhou CITATION: X. W. Zhou, R. A. Johnson, H. N. G. Wadley, Phys. Rev. B, 69, 144113 (2004) Cu-Ta potential 2 Cu Ta diff --git a/potentials/CuZr_mm.eam.fs b/potentials/CuZr_mm.eam.fs index 5ed34eb7ea..b00346573d 100644 --- a/potentials/CuZr_mm.eam.fs +++ b/potentials/CuZr_mm.eam.fs @@ -1,4 +1,4 @@ -DATE: 2007-06-11 CONTRIBUTOR: MI Mendelev, mendelev@ameslab.gov CITATION: Unknown +DATE: 2007-06-11 UNITS: metal 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 diff --git a/potentials/Cu_mishin1.eam.alloy b/potentials/Cu_mishin1.eam.alloy index 3c6ed06049..49dc850a5a 100644 --- a/potentials/Cu_mishin1.eam.alloy +++ b/potentials/Cu_mishin1.eam.alloy @@ -1,4 +1,4 @@ -DATE: 2007-10-12 CONTRIBUTOR: G. Ziegenhain, gerolf@ziegenhain.com CITATION: Mishin, Phys Rev B, 63, 224106 (2001) +DATE: 2007-10-12 UNITS: metal 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 1 Cu diff --git a/potentials/Cu_smf7.eam b/potentials/Cu_smf7.eam index 52ef8db04f..b89ddcc295 100644 --- a/potentials/Cu_smf7.eam +++ b/potentials/Cu_smf7.eam @@ -1,4 +1,4 @@ -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) +DATE: 2007-06-11 UNITS: metal 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 dcb77844a1..f4dd40c113 100644 --- a/potentials/Cu_u3.eam +++ b/potentials/Cu_u3.eam @@ -1,4 +1,4 @@ -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) +DATE: 2007-06-11 UNITS: metal 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 ae8bfa2f42..3d56f2c952 100644 --- a/potentials/Cu_u6.eam +++ b/potentials/Cu_u6.eam @@ -1,4 +1,4 @@ -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) +DATE: 2007-06-11 UNITS: metal 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 244e62c2bf..3b9c76b0ce 100644 --- a/potentials/Cu_zhou.eam.alloy +++ b/potentials/Cu_zhou.eam.alloy @@ -1,4 +1,4 @@ -DATE: 2007-10-12 CONTRIBUTOR: G. Ziegenhain, gerolf@ziegenhain.com CITATION: Zhou et al, Acta Mater, 49, 4005 (2001) +DATE: 2007-10-12 UNITS: metal 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 1 Cu diff --git a/potentials/FeCr.cdeam b/potentials/FeCr.cdeam index 05a2f0a874..4b4a517f71 100644 --- a/potentials/FeCr.cdeam +++ b/potentials/FeCr.cdeam @@ -1,4 +1,4 @@ -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) +DATE: 2009-11-05 UNITS: metal 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. One-site formulation. 2 Fe Cr diff --git a/potentials/FeP_mm.eam.fs b/potentials/FeP_mm.eam.fs index eb9b04cc72..13d83ca0de 100644 --- a/potentials/FeP_mm.eam.fs +++ b/potentials/FeP_mm.eam.fs @@ -1,4 +1,4 @@ -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) +DATE: 2007-06-15 UNITS: metal 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 diff --git a/potentials/Fe_mm.eam.fs b/potentials/Fe_mm.eam.fs index 02d0ed27eb..94b0ab56b3 100644 --- a/potentials/Fe_mm.eam.fs +++ b/potentials/Fe_mm.eam.fs @@ -1,4 +1,4 @@ -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) +DATE: 2007-06-11 UNITS: metal 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 diff --git a/potentials/GaN.sw b/potentials/GaN.sw index 9b4728c4e3..7d31d536f5 100644 --- a/potentials/GaN.sw +++ b/potentials/GaN.sw @@ -1,4 +1,4 @@ -# DATE: 2008-01-29 CONTRIBUTOR: Unknown CITATION: Bere and Serra, Phil Mag 86, 2159 (2006) +# DATE: 2008-01-29 UNITS: metal 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 3549a1d5a5..2e04e4523f 100644 --- a/potentials/GaN.tersoff +++ b/potentials/GaN.tersoff @@ -1,4 +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) +# DATE: 2007-10-22 UNITS: metal 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/Ge.tersoff b/potentials/Ge.tersoff index 2904f3a63c..ee7d6b264f 100644 --- a/potentials/Ge.tersoff +++ b/potentials/Ge.tersoff @@ -1,4 +1,4 @@ -# DATE: 2016-12-21 CONTRIBUTOR: Sayyed Jalil Mahdizadh, saja.mahdizadeh@gmail.com CITATION: Mahdizadeh, Akhlamadi, J. Mol. Graph. Model. 72, 1-5 (2017) +# DATE: 2016-12-21 UNITS: metal CONTRIBUTOR: Sayyed Jalil Mahdizadh, saja.mahdizadeh@gmail.com CITATION: Mahdizadeh, Akhlamadi, J. Mol. Graph. Model. 72, 1-5 (2017) # 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/Mg_mm.eam.fs b/potentials/Mg_mm.eam.fs index 6db3f490b0..62ccea7183 100644 --- a/potentials/Mg_mm.eam.fs +++ b/potentials/Mg_mm.eam.fs @@ -1,4 +1,4 @@ -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) +DATE: 2007-06-11 UNITS: metal 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 diff --git a/potentials/Ni.meam b/potentials/Ni.meam index 7fd8d19f52..9ee4210af6 100644 --- a/potentials/Ni.meam +++ b/potentials/Ni.meam @@ -1,3 +1,3 @@ -# DATE: 2007-06-11 CONTRIBUTOR: Greg Wagner, gjwagne@sandia.gov CITATION: Unknown +# DATE: 2007-06-11 UNITS: metal 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 ff3149349b..b999652454 100644 --- a/potentials/NiAlH_jea.eam.alloy +++ b/potentials/NiAlH_jea.eam.alloy @@ -1,4 +1,4 @@ -DATE: 2007-11-30 CONTRIBUTOR: G. Ziegenhain, gerolf@ziegenhain.com CITATION: Moody and Baskes, Modell Sim Mater Sci Eng, 3, 289-307 (1995) +DATE: 2007-11-30 UNITS: metal 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 diff --git a/potentials/NiAlH_jea.eam.fs b/potentials/NiAlH_jea.eam.fs index 32e87c2276..1263025844 100644 --- a/potentials/NiAlH_jea.eam.fs +++ b/potentials/NiAlH_jea.eam.fs @@ -1,4 +1,4 @@ -DATE: 2007-11-30 CONTRIBUTOR: Unknown CITATION: Moody and Baskes, Modell Sim Mater Sci Eng, 3, 289-307 (1995) +DATE: 2007-11-30 UNITS: metal 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 diff --git a/potentials/Ni_smf7.eam b/potentials/Ni_smf7.eam index 9fa6bc9097..ece816906d 100644 --- a/potentials/Ni_smf7.eam +++ b/potentials/Ni_smf7.eam @@ -1,4 +1,4 @@ -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) +DATE: 2007-06-11 UNITS: metal 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 31e50f929c..337bc79a30 100644 --- a/potentials/Ni_u3.eam +++ b/potentials/Ni_u3.eam @@ -1,4 +1,4 @@ -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) +DATE: 2007-06-11 UNITS: metal 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 0da598d714..3db09aab7f 100644 --- a/potentials/Pd_u3.eam +++ b/potentials/Pd_u3.eam @@ -1,4 +1,4 @@ -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) +DATE: 2007-06-11 UNITS: metal 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 c2fce3f7b5..3c8469c159 100644 --- a/potentials/Pt_u3.eam +++ b/potentials/Pt_u3.eam @@ -1,4 +1,4 @@ -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) +DATE: 2007-06-11 UNITS: metal 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/Si.b.meam.sw.spline b/potentials/Si.b.meam.sw.spline index 8f9aa46f87..8affba6ab5 100644 --- a/potentials/Si.b.meam.sw.spline +++ b/potentials/Si.b.meam.sw.spline @@ -1,4 +1,4 @@ -# 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)). +# DATE: 2012-10-26 UNITS: metal 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.sw b/potentials/Si.sw index db4be100ef..9e7b214217 100644 --- a/potentials/Si.sw +++ b/potentials/Si.sw @@ -1,4 +1,4 @@ -# DATE: 2007-06-11 CONTRIBUTOR: Aidan Thompson, athomps@sandia.gov CITATION: Stillinger and Weber, Phys Rev B, 31, 5262, (1985) +# DATE: 2007-06-11 UNITS: metal 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 31dff72e3c..fa565df42b 100644 --- a/potentials/Si.tersoff +++ b/potentials/Si.tersoff @@ -1,4 +1,4 @@ -# DATE: 2007-10-25 CONTRIBUTOR: Aidan Thompson, athomps@sandia.gov CITATION: Tersoff, Phys Rev B, 37, 6991 (1988) +# DATE: 2007-10-25 UNITS: metal 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 diff --git a/potentials/Si.tersoff.mod b/potentials/Si.tersoff.mod index 5a17d668bf..016c247638 100644 --- a/potentials/Si.tersoff.mod +++ b/potentials/Si.tersoff.mod @@ -1,4 +1,4 @@ -# DATE: 2013-07-26 CONTRIBUTOR: Unknown CITATION: Kumagai, Izumi, Hara and Sakai, Comp Mat Sci, 39, 457 (2007) +# DATE: 2013-07-26 UNITS: metal 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 diff --git a/potentials/Si.tersoff.modc b/potentials/Si.tersoff.modc index 1dec90cb2e..ce184960bf 100644 --- a/potentials/Si.tersoff.modc +++ b/potentials/Si.tersoff.modc @@ -1,4 +1,4 @@ -# DATE: 2016-11-09 CONTRIBUTOR: Ganga P Purja Pun (George Mason University, Fairfax) CITATION: Unknown +# DATE: 2016-11-09 UNITS: metal CONTRIBUTOR: Ganga P Purja Pun (George Mason University, Fairfax) CITATION: Unknown # # Format: # element1 element2 element3 diff --git a/potentials/SiC.gw b/potentials/SiC.gw index 1c14e3a53e..113d6fd085 100644 --- a/potentials/SiC.gw +++ b/potentials/SiC.gw @@ -1,4 +1,4 @@ -# DATE: 2016-05-06 CONTRIBUTOR: German Samolyuk, samolyuk@gmail.com CITATION: ??? +# DATE: 2016-05-06 UNITS: metal CONTRIBUTOR: German Samolyuk, samolyuk@gmail.com CITATION: ??? # Gao-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/SiC.gw.zbl b/potentials/SiC.gw.zbl index 8129763b10..966d46c439 100644 --- a/potentials/SiC.gw.zbl +++ b/potentials/SiC.gw.zbl @@ -1,4 +1,4 @@ -# DATE: 2016-05-06 CONTRIBUTOR: German Samolyuk, samolyuk@gmail.com CITATION: ??? +# DATE: 2016-05-06 UNITS: metal CONTRIBUTOR: German Samolyuk, samolyuk@gmail.com CITATION: ??? # Gao-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/SiC.meam b/potentials/SiC.meam index d07903c52a..ff5cdfd425 100644 --- a/potentials/SiC.meam +++ b/potentials/SiC.meam @@ -1,4 +1,4 @@ -# DATE: 2007-06-11 CONTRIBUTOR: Greg Wagner, gjwagne@sandia.gov CITATION: Unknown +# DATE: 2007-06-11 UNITS: metal 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 a9100930bc..aee46ab4eb 100644 --- a/potentials/SiC.tersoff +++ b/potentials/SiC.tersoff @@ -1,4 +1,4 @@ -# DATE: 2011-04-26 CONTRIBUTOR: Aidan Thompson, athomps@sandia.gov CITATION: Tersoff, Phys Rev B, 39, 5566-5568 (1989) +# DATE: 2011-04-26 UNITS: metal 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 diff --git a/potentials/SiC.tersoff.zbl b/potentials/SiC.tersoff.zbl index daadee256e..191c83c664 100644 --- a/potentials/SiC.tersoff.zbl +++ b/potentials/SiC.tersoff.zbl @@ -1,4 +1,4 @@ -# DATE: 2009-04-15 CONTRIBUTOR: David Farrell, d-farrell2@northwestern.edu CITATION: Devanathan et al, J Nucl Mater, 253, 47 (1998) +# DATE: 2009-04-15 UNITS: metal CONTRIBUTOR: David Farrell, d-farrell2@northwestern.edu 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 diff --git a/potentials/SiCGe.tersoff b/potentials/SiCGe.tersoff index 0f1aef3691..90deb7befa 100644 --- a/potentials/SiCGe.tersoff +++ b/potentials/SiCGe.tersoff @@ -1,4 +1,4 @@ -# DATE: 2009-03-18 CONTRIBUTOR: Aidan Thompson, athomps@sandia.gov CITATION: Tersoff, Phys Rev B, 39, 5566 (1989) +# DATE: 2009-03-18 UNITS: metal 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 diff --git a/potentials/SiC_1989.tersoff b/potentials/SiC_1989.tersoff index 68b25a52cf..8e38647d32 100644 --- a/potentials/SiC_1989.tersoff +++ b/potentials/SiC_1989.tersoff @@ -1,4 +1,4 @@ -# DATE: 2011-05-03 CONTRIBUTOR: Aidan Thompson, athomps@sandia.gov CITATION: Tersoff, Phys Rev B, 39, 5566 (1989) +# DATE: 2011-05-03 UNITS: metal 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 diff --git a/potentials/SiC_1990.tersoff b/potentials/SiC_1990.tersoff index 07e6dbfeed..4666e0d299 100644 --- a/potentials/SiC_1990.tersoff +++ b/potentials/SiC_1990.tersoff @@ -1,4 +1,4 @@ -# DATE: 2011-05-03 CONTRIBUTOR: Aidan Thompson, athomps@sandia.gov CITATION: Tersoff, Phys Rev Lett, 64, 1757 (1990) +# DATE: 2011-05-03 UNITS: metal 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 diff --git a/potentials/SiC_1994.tersoff b/potentials/SiC_1994.tersoff index 6f5574961b..ba356cd618 100644 --- a/potentials/SiC_1994.tersoff +++ b/potentials/SiC_1994.tersoff @@ -1,4 +1,4 @@ -# DATE: 2011-05-03 CONTRIBUTOR: Aidan Thompson, athomps@sandia.gov CITATION: Tersoff, Phys Rev B, 49, 16349 (1994) +# DATE: 2011-05-03 UNITS: metal 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 diff --git a/potentials/SiC_Erhart-Albe.tersoff b/potentials/SiC_Erhart-Albe.tersoff index a8500c5b82..9e612368eb 100644 --- a/potentials/SiC_Erhart-Albe.tersoff +++ b/potentials/SiC_Erhart-Albe.tersoff @@ -1,4 +1,4 @@ -# DATE: 2009-05-05 CONTRIBUTOR: Felix Ulomek, ulomek@imm.rwth-aachen.de CITATION: Erhart and Albe, Phys Rev B, 71, 035211 (2005) +# DATE: 2009-05-05 UNITS: metal 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 f05da5e96c..3b2c7abe2e 100644 --- a/potentials/SiO.tersoff +++ b/potentials/SiO.tersoff @@ -1,4 +1,4 @@ -# DATE: 2010-08-16 CONTRIBUTOR: Teodoro Laino, teodoro.laino@gmail.com CITATION: S. Mumetoh et al, Comp Mat Sci, 39, 334-339 (2007) +# DATE: 2010-08-16 UNITS: metal 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 diff --git a/potentials/Si_1.meam.spline b/potentials/Si_1.meam.spline index 1ebd09cf84..827b0ad59b 100644 --- a/potentials/Si_1.meam.spline +++ b/potentials/Si_1.meam.spline @@ -1,4 +1,4 @@ -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) +DATE: 2012-02-01 UNITS: metal 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 e988234b6d..98c00a964c 100644 --- a/potentials/Si_2.meam.spline +++ b/potentials/Si_2.meam.spline @@ -1,4 +1,4 @@ -# 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) +# DATE: 2012-02-01 UNITS: metal 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/Ti.meam.spline b/potentials/Ti.meam.spline index 2a442f87e2..0beae57ec0 100644 --- a/potentials/Ti.meam.spline +++ b/potentials/Ti.meam.spline @@ -1,4 +1,4 @@ -# 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) +# DATE: 2012-02-01 UNITS: metal 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 8d21384a25..ad75e5d97c 100644 --- a/potentials/Ti.meam.sw.spline +++ b/potentials/Ti.meam.sw.spline @@ -1,4 +1,4 @@ -# 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)). +# DATE: 2012-02-01 UNITS: metal 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/TiO.meam.spline b/potentials/TiO.meam.spline index 78db9aeabc..e2b2bd7a53 100644 --- a/potentials/TiO.meam.spline +++ b/potentials/TiO.meam.spline @@ -1,4 +1,4 @@ -# Ti-O cubic spline potential where O is in the dilute limit. DATE: 2016-06-05 CONTRIBUTOR: Pinchao Zhang, Dallas R. Trinkle +# Ti-O cubic spline potential where O is in the dilute limit. DATE: 2016-06-05 UNITS: metal CONTRIBUTOR: Pinchao Zhang, Dallas R. Trinkle meam/spline 2 Ti O spline3eq 13 diff --git a/potentials/VFe_mm.eam.fs b/potentials/VFe_mm.eam.fs index 6d13afcfbc..660b5533d5 100644 --- a/potentials/VFe_mm.eam.fs +++ b/potentials/VFe_mm.eam.fs @@ -1,4 +1,4 @@ -DATE: 2007-06-11 CONTRIBUTOR: MI Mendelev, mendelev@ameslab.gov CITATION: Unknown +DATE: 2007-06-11 UNITS: metal 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 diff --git a/potentials/WL.meam b/potentials/WL.meam index 43eecb4223..19a7660515 100644 --- a/potentials/WL.meam +++ b/potentials/WL.meam @@ -1,4 +1,4 @@ -# DATE: 2017-01-25 CONTRIBUTOR: Aidan Thompson, athomps@sandia.gov, CITATION: Lee, Baskes, Kim, Cho. Phys. Rev. B, 64, 184102 (2001) +# DATE: 2017-01-25 UNITS: metal CONTRIBUTOR: Aidan Thompson, athomps@sandia.gov, CITATION: Lee, Baskes, Kim, Cho. Phys. Rev. B, 64, 184102 (2001) rc = 3.8 delr = 0.1 augt1 = 0 diff --git a/potentials/W_zhou.eam.alloy b/potentials/W_zhou.eam.alloy index 290e3e590e..ecb86dad3b 100644 --- a/potentials/W_zhou.eam.alloy +++ b/potentials/W_zhou.eam.alloy @@ -1,4 +1,4 @@ -DATE: 2007-10-12 CONTRIBUTOR: G. Ziegenhain, gerolf@ziegenhain.com CITATION: Zhou et al, Acta Mater, 49, 4005 (2001) +DATE: 2007-10-12 UNITS: metal 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 1 W diff --git a/potentials/Zr_mm.eam.fs b/potentials/Zr_mm.eam.fs index 6b400cd879..e0b43d132a 100644 --- a/potentials/Zr_mm.eam.fs +++ b/potentials/Zr_mm.eam.fs @@ -1,4 +1,4 @@ -DATE: 2007-06-11 CONTRIBUTOR: MI Mendelev, mendelev@ameslab.gov CITATION: Mendelev and Ackland, Phil Mag Lett 87, 349-359 (2007) +DATE: 2007-06-11 UNITS: metal 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 diff --git a/potentials/ffield.reax.AB b/potentials/ffield.reax.AB index c34e5483d2..5cee07b5cd 100644 --- a/potentials/ffield.reax.AB +++ b/potentials/ffield.reax.AB @@ -1,4 +1,4 @@ -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 +DATE: 2011-02-18 UNITS: real 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 1d5b4b1bca..d0898a2602 100644 --- a/potentials/ffield.reax.AuO +++ b/potentials/ffield.reax.AuO @@ -1,4 +1,4 @@ -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 +DATE: 2011-02-18 UNITS: real 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 4629c3b2ac..dce9bdd046 100644 --- a/potentials/ffield.reax.FC +++ b/potentials/ffield.reax.FC @@ -1,4 +1,4 @@ -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) +DATE: 2013-06-28 UNITS: real 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 97c836fc55..8727c0b6a9 100644 --- a/potentials/ffield.reax.Fe_O_C_H +++ b/potentials/ffield.reax.Fe_O_C_H @@ -1,4 +1,4 @@ -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 +DATE: 2011-02-18 UNITS: real 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 50a20332ff..43e4cea51b 100644 --- a/potentials/ffield.reax.V_O_C_H +++ b/potentials/ffield.reax.V_O_C_H @@ -1,4 +1,4 @@ -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. +DATE: 2011-02-18 UNITS: real 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 3f09251df4..f5bb2312f4 100644 --- a/potentials/ffield.reax.ZnOH +++ b/potentials/ffield.reax.ZnOH @@ -1,4 +1,4 @@ -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. +DATE: 2011-02-18 UNITS: real 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 b5663f5fcd..5b37627dbe 100644 --- a/potentials/ffield.reax.budzien +++ b/potentials/ffield.reax.budzien @@ -1,4 +1,4 @@ -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). +DATE: 2010-02-19 UNITS: real 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 e16d1e11bc..c48a325f54 100644 --- a/potentials/ffield.reax.cho +++ b/potentials/ffield.reax.cho @@ -1,4 +1,4 @@ -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. +DATE: 2011-02-18 UNITS: real 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 15f303ac12..460561798a 100644 --- a/potentials/ffield.reax.lg +++ b/potentials/ffield.reax.lg @@ -1,4 +1,4 @@ -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). +DATE: 2012-01-06 UNITS: real 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 9ab2ae6bb9..3db2587bd6 100644 --- a/potentials/ffield.reax.mattsson +++ b/potentials/ffield.reax.mattsson @@ -1,4 +1,4 @@ -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). +DATE: 2010-02-19 UNITS: real 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 eb4fecd7a0..577114af7b 100644 --- a/potentials/ffield.reax.rdx +++ b/potentials/ffield.reax.rdx @@ -1,4 +1,4 @@ -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 +DATE: 2010-02-19 UNITS: real 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/library.meam b/potentials/library.meam index 38a52bed0a..e70825eaf5 100644 --- a/potentials/library.meam +++ b/potentials/library.meam @@ -1,4 +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) +# DATE: 2012-06-29 UNITS: metal 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