element(s):
['C']
AFLOW prototype label:
A_hR10_166_5c
Parameter names:
['a', 'c/a', 'x1', 'x2', 'x3', 'x4', 'x5']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['2.520284', '12.343259', '0.02482583', '0.10867917', '0.15836583', '0.37486231', '0.42531454']
model name:
Tersoff_LAMMPS_PlummerRathodSrivastava_2021_TiAlC__MO_992900971352_000
==== Building ASE atoms object with: ====
representative atom symbols = ['C', 'C', 'C', 'C', 'C']
representative atom coordinates = [[0. 0. 0.52482583]
[0. 0. 0.60867917]
[0. 0. 0.65836583]
[0. 0. 0.87486231]
[0. 0. 0.92531454]]
spacegroup = 166
cell = [[2.5203, 0, 0], [-1.26015, 2.1826438251579, 0], [0, 0, 31.1085]]
=========================================
Step Time Energy fmax
BFGS: 0 15:54:14 -221.127590 0.417689
BFGS: 1 15:54:14 -221.154435 0.324072
BFGS: 2 15:54:14 -221.160906 0.319674
BFGS: 3 15:54:14 -221.163322 0.307156
BFGS: 4 15:54:14 -221.173291 0.239761
BFGS: 5 15:54:14 -221.177800 0.195947
BFGS: 6 15:54:15 -221.183074 0.142147
BFGS: 7 15:54:15 -221.189479 0.173579
BFGS: 8 15:54:16 -221.194278 0.123462
BFGS: 9 15:54:16 -221.195555 0.046312
BFGS: 10 15:54:17 -221.195691 0.013712
BFGS: 11 15:54:17 -221.195705 0.002771
BFGS: 12 15:54:17 -221.195705 0.002754
BFGS: 13 15:54:17 -221.195705 0.002661
BFGS: 14 15:54:17 -221.195707 0.002234
BFGS: 15 15:54:17 -221.195708 0.002839
BFGS: 16 15:54:18 -221.195710 0.001868
BFGS: 17 15:54:18 -221.195710 0.000528
BFGS: 18 15:54:18 -221.195710 0.000040
BFGS: 19 15:54:19 -221.195710 0.000003
BFGS: 20 15:54:20 -221.195710 0.000000
BFGS: 21 15:54:20 -221.195710 0.000000
BFGS: 22 15:54:21 -221.195710 0.000000
Minimization converged after 22 steps.
Maximum force component: 7.774796908129511e-09 eV/Angstrom
Maximum stress component: 4.4490046521488663e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C']
basis = [[0.00000000e+00 0.00000000e+00 5.25000000e-01]
[0.00000000e+00 1.01731947e-16 4.75000000e-01]
[6.66666667e-01 3.33333333e-01 8.58333333e-01]
[6.66666667e-01 3.33333333e-01 8.08333333e-01]
[3.33333333e-01 6.66666667e-01 1.91666667e-01]
[3.33333333e-01 6.66666667e-01 1.41666667e-01]
[7.38768470e-18 0.00000000e+00 6.08333333e-01]
[0.00000000e+00 1.01731947e-16 3.91666667e-01]
[6.66666667e-01 3.33333333e-01 9.41666667e-01]
[6.66666667e-01 3.33333333e-01 7.25000000e-01]
[3.33333333e-01 6.66666667e-01 2.75000000e-01]
[3.33333333e-01 6.66666667e-01 5.83333333e-02]
[1.17652012e-17 0.00000000e+00 6.58333333e-01]
[0.00000000e+00 1.01731947e-16 3.41666667e-01]
[6.66666667e-01 3.33333333e-01 9.91666667e-01]
[6.66666667e-01 3.33333333e-01 6.75000000e-01]
[3.33333333e-01 6.66666667e-01 3.25000000e-01]
[3.33333333e-01 6.66666667e-01 8.33333334e-03]
[0.00000000e+00 0.00000000e+00 8.75000000e-01]
[0.00000000e+00 0.00000000e+00 1.25000000e-01]
[6.66666667e-01 3.33333333e-01 2.08333333e-01]
[6.66666667e-01 3.33333333e-01 4.58333333e-01]
[3.33333333e-01 6.66666667e-01 5.41666667e-01]
[3.33333333e-01 6.66666667e-01 7.91666667e-01]
[0.00000000e+00 0.00000000e+00 9.25000000e-01]
[0.00000000e+00 0.00000000e+00 7.50000000e-02]
[6.66666667e-01 3.33333333e-01 2.58333333e-01]
[6.66666667e-01 3.33333333e-01 4.08333333e-01]
[3.33333333e-01 6.66666667e-01 5.91666667e-01]
[3.33333333e-01 6.66666667e-01 7.41666667e-01]]
cellpar = Cell([[2.521344685481523, -3.7777718231867158e-19, 9.865681585514279e-18], [-1.2606723427407611, 2.1835485493238838, -9.861939197538056e-18], [-1.0024124983924586e-16, -7.032306616916145e-17, 30.880039725593594]])
forces = [[-2.06345947e-26 -1.44760291e-26 6.35649949e-09]
[ 2.06339317e-26 1.44756464e-26 -6.35649949e-09]
[-2.06351748e-26 -1.44759813e-26 6.35649949e-09]
[ 2.06341527e-26 1.44752636e-26 -6.35649949e-09]
[-2.06348157e-26 -1.44760291e-26 6.35649949e-09]
[ 2.06342632e-26 1.44758377e-26 -6.35649949e-09]
[-3.01941021e-28 -2.13596479e-28 9.34576305e-11]
[ 3.02051521e-28 2.13596479e-28 -9.34576305e-11]
[-3.02272520e-28 -2.13405088e-28 9.34576305e-11]
[ 3.02162020e-28 2.13405088e-28 -9.34576305e-11]
[-3.02548768e-28 -2.13500783e-28 9.34576305e-11]
[ 3.02493519e-28 2.13213697e-28 -9.34576305e-11]
[-2.52383802e-26 -1.77059156e-26 7.77479691e-09]
[ 2.52376672e-26 1.77054371e-26 -7.77479691e-09]
[-2.52383526e-26 -1.77059635e-26 7.77479691e-09]
[ 2.52376067e-26 1.77057242e-26 -7.77479691e-09]
[-2.52381592e-26 -1.77059156e-26 7.77479691e-09]
[ 2.52376067e-26 1.77057242e-26 -7.77479691e-09]
[ 8.86034991e-27 6.21714579e-27 -2.72980103e-09]
[-8.86079191e-27 -6.21676301e-27 2.72980103e-09]
[ 8.86068141e-27 6.21695440e-27 -2.72980103e-09]
[-8.86062616e-27 -6.21685871e-27 2.72980103e-09]
[ 8.86087478e-27 6.21666731e-27 -2.72980103e-09]
[-8.86123390e-27 -6.21714579e-27 2.72980103e-09]
[ 1.08680531e-26 7.62413219e-27 -3.34790554e-09]
[-1.08678321e-26 -7.62418004e-27 3.34790554e-09]
[ 1.08681913e-26 7.62427574e-27 -3.34790554e-09]
[-1.08678874e-26 -7.62408435e-27 3.34790554e-09]
[ 1.08682465e-26 7.62418004e-27 -3.34790554e-09]
[-1.08678045e-26 -7.62418004e-27 3.34790554e-09]]
stress = [ 4.44900465e-11 4.44900465e-11 -1.91213758e-11 -3.46903899e-27
6.32852915e-27 8.32779929e-26]
energy per atom = -7.373190331188073
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0