1[settings] 2style = juslin2005 3comment = CITATION: Henriksson et al., J. Phys. Cond. Matter 25, 445401 (2013) 4 5[Fe-Fe] 6# From Müller et al., J. Phys. Cond. Matter 19, 326220 (2007) 7gamma = 0.0115751 8S = 2.0693109 9beta = 1.4 10D0 = 1.5 11r0 = 2.29 12c = 1.2898716 13d = 0.3413219 14h = -0.26 15Rcut = 3.15 16Dcut = 0.2 17 18# From Björkas/Nordlund, NIMB 259, 853 (2007) 19Z = 26 20ZBLcut = 0.95 21ZBLexpscale = 2.90 22 23 24[C-C] 25# From Brenner, PRB 42, 9458 (1990) 26# in the "Albe" form provided in Juslin et al., JAP 98, 123520 (2005) 27gamma = 2.0813e-4 28S = 1.22 29beta = 2.1 30D0 = 6.0 31r0 = 1.39 32c = 330.0 33d = 3.5 34h = 1.0 35Rcut = 1.85 36Dcut = 0.15 37 38# From Juslin et al., JAP 98, 123520 (2005) 39Z = 6 40ZBLcut = 0.6 41ZBLexpscale = 8 42 43 44 45[Cr-Cr] 46gamma = 0.02388562 47S = 3.36793914 48beta = 1.62158721 49D0 = 4.04222081 50r0 = 2.13018547 51c = 1.03288255 52d = 0.13813230 53h = -0.28569237 54Rcut = 3.2 55Dcut = 0.2 56 57Z = 24 58ZBLcut = 1.7 59ZBLexpscale = 12 60 61 62[Fe-C] 63gamma = 0.07485571 64S = 1.43035110 65beta = 1.82109816 66D0 = 3.95000634 67r0 = 1.53426579 68c = 1.11674155 69d = 0.94663188 70h = -0.18665305 71Rcut = 2.6 72Dcut = 0.2 73 74# Z is taken from the Fe-Fe and C-C parameters. 75Z = 0 76ZBLcut = 1.0 77ZBLexpscale = 10.0 78 79 80[Fe-Cr] 81gamma = 0.15766130 82S = 2.28661503 83beta = 1.75467567 84D0 = 3.48049488 85r0 = 2.16998952 86c = 0.48531613 87d = 0.31427413 88h = -0.69 89Rcut = 3.10 90Dcut = 0.15 91 92# Z is taken from the Fe-Fe and Cr-Cr parameters. 93Z = 0 94ZBLcut = 1.0 95ZBLexpscale = 10.0 96 97 98[C-Cr] 99gamma = 0.00068830 100S = 2.04637644 101beta = 2.00816371 102D0 = 2.77620074 103r0 = 1.81289285 104c = 3.93353757 105d = 0.17497204 106h = -0.17850001 107Rcut = 2.95 108Dcut = 0.1 109 110# Z is taken from the C-C and Cr-Cr parameters. 111Z = 0 112ZBLcut = 1.2 113ZBLexpscale = 8.0 114 115 116# Three-body terms alpha and omega. 117# 118# Default values are alpha = 0.0 and omega = 1.0. Only values that 119# differ have to be provided. 120 121# Fe-Cr 122[Fe-Cr-Cr] 123alpha = 1.0 124omega = 1.0 125 126[Fe-Cr-Fe] 127alpha = 1.0 128omega = 1.0 129 130[Cr-Fe-Cr] 131alpha = 1.0 132omega = 1.0 133 134[Cr-Fe-Fe] 135alpha = 1.0 136omega = 1.0 137 138# Cr-Cr 139[Cr-Cr-Cr] 140alpha = 1.39662066 141omega = 1.0 142 143# C-Cr 144[Cr-Cr-C] 145alpha = 0.86406436 146omega = 1.64028776 147 148[Cr-C-Cr] 149alpha = -1.75204483 150omega = 0.29399963 151 152[C-Cr-Cr] 153alpha = 0.61221589 154omega = 0.41905079 155