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