forked from lijiext/lammps
101 lines
3.8 KiB
Plaintext
101 lines
3.8 KiB
Plaintext
|
# LCBOP
|
||
|
|
# Cite as J. H. Los, A. Fasolino,
|
||
|
|
# "Intrinsic long-range bond-order potential for carbon:
|
||
|
|
# Performance in Monte Carlo simulations of graphitization",
|
||
|
|
# Phys. Rev. B 68, 024107 (2003)
|
||
|
|
|
||
|
|
1.7 r1, AA
|
||
|
|
2.2 r2, AA
|
||
|
|
1.5 gamma1
|
||
|
|
35652.94452 A, eV
|
||
|
|
18614.83652 B1, eV
|
||
|
|
32.01993977 B2, eV
|
||
|
|
6.26781252 alpha, 1/AA,
|
||
|
|
5.83045680 beta1, 1/AA,
|
||
|
|
1.16864228 beta2, 1/AA,
|
||
|
|
0.14 d, AA,
|
||
|
|
3.3 C1, 1/AA,
|
||
|
|
220.0 C4, 1/AA/AA/AA/AA,
|
||
|
|
-5434.715 C6, 1/AA/AA/AA/AA/AA/AA,
|
||
|
|
0.688316 L
|
||
|
|
1.619070 kappa, 1/AA,
|
||
|
|
1.612316 R0
|
||
|
|
5.485568 R1, 1/AA,
|
||
|
|
3.716163 r0, AA,
|
||
|
|
5.5 r1_LR, AA,
|
||
|
|
6.0 r2_LR, AA,
|
||
|
|
3.475378e-3 v1, eV,
|
||
|
|
0.0 v2
|
||
|
|
6.093133e-3 eps1, eV,
|
||
|
|
2.617755e-3 eps2, eV,
|
||
|
|
1.359381 lambda1, 1/AA,
|
||
|
|
2.073944 lambda2, 1/AA,
|
||
|
|
1e-3 eps
|
||
|
|
0.5 delta
|
||
|
|
#
|
||
|
|
#
|
||
|
|
#
|
||
|
|
# F_conj
|
||
|
|
#
|
||
|
|
# 6 matrices: F_0, dF_0/dx, dF_0/dy, F_1, dF_1/dx, dF_1/dy
|
||
|
|
# // N_conj_ij=0
|
||
|
|
# // F_0
|
||
|
|
# // y= 0 1 2 3 x=
|
||
|
|
|
||
|
|
0.000000 0.034993 -0.009085 -0.229403 // 0
|
||
|
|
0.034993 0.000000 -0.058546 -0.147667 // 1
|
||
|
|
-0.009085 -0.058546 0.000000 -0.083991 // 2
|
||
|
|
-0.229403 -0.147667 -0.083991 0.000000 // 3
|
||
|
|
# // dF_0/dx
|
||
|
|
# // y= 0 1 2 3 x=
|
||
|
|
|
||
|
|
0.000000 0.000000 0.000000 0.000000 // 0
|
||
|
|
0.000000 -0.046770 0.000000 0.072706 // 1
|
||
|
|
-0.132198 -0.073833 0.000000 0.073833 // 2
|
||
|
|
0.000000 0.000000 0.000000 0.000000 // 3
|
||
|
|
# // dF_0/dy
|
||
|
|
# // y= 0 1 2 3 x=
|
||
|
|
|
||
|
|
0.000000 0.000000 -0.132198 0.000000 // 0
|
||
|
|
0.000000 -0.046770 -0.073833 0.000000 // 1
|
||
|
|
0.000000 0.000000 0.000000 0.000000 // 2
|
||
|
|
0.000000 0.072706 0.073833 0.000000 // 3
|
||
|
|
# // N_conj_ij=1
|
||
|
|
# // F_1
|
||
|
|
# // y= 0 1 2 3 x=
|
||
|
|
|
||
|
|
0.000000 0.100921 0.071525 -0.229403 // 0
|
||
|
|
0.100921 0.239564 0.010324 -0.147667 // 1
|
||
|
|
0.071525 0.010324 0.161180 -0.083991 // 2
|
||
|
|
-0.229403 -0.147667 -0.083991 0.000000 // 3
|
||
|
|
# // dF_1/dx
|
||
|
|
# // y= 0 1 2 3 x=
|
||
|
|
|
||
|
|
0.000000 0.000000 0.000000 0.000000 // 0
|
||
|
|
0.000000 0.000000 0.000000 0.072706 // 1
|
||
|
|
-0.088188 -0.193615 0.000000 0.073833 // 2
|
||
|
|
0.000000 0.000000 0.000000 0.000000 // 3
|
||
|
|
# // dF_1/dy
|
||
|
|
# // y= 0 1 2 3 x=
|
||
|
|
|
||
|
|
0.000000 0.000000 -0.088188 0.000000 // 0
|
||
|
|
0.000000 0.000000 -0.193615 0.000000 // 1
|
||
|
|
0.000000 0.000000 0.000000 0.000000 // 2
|
||
|
|
0.000000 0.072706 0.073833 0.000000 // 3
|
||
|
|
#
|
||
|
|
#
|
||
|
|
#
|
||
|
|
# G
|
||
|
|
# first line is x coordinates
|
||
|
|
# following lines are coefficients:
|
||
|
|
# each line contains coefficient for all fields
|
||
|
|
# every next line contains coefficients of higher order
|
||
|
|
|
||
|
|
-1 -0.5 -0.33333333 0 0.5 1
|
||
|
|
0.00548948 0.08188859 0.15709129 0.772 6.78
|
||
|
|
0 0.3 0.68633951 5.91323569 23.61845
|
||
|
|
0.5985786400000009 0.5649999999999999 1.779436125 1.206157240000003 116.9662
|
||
|
|
-1.149543040000001 -0.6884406900001245 -16.01676405000001 21.99874275999999 -187.4462
|
||
|
|
1.12715728 27.10545012000068 63.31180576499999 0 0
|
||
|
|
0 -63.9126406800001 0 0 0
|