element(s):
['C', 'Si']
AFLOW prototype label:
A2B_tP6_131_i_e
Parameter names:
['a', 'c/a', 'z2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['3.1802', '2.1648324', '0.59917023']
model name:
Sim_LAMMPS_MEAM_Wagner_2007_SiC__SM_264944083668_000
==== Building ASE atoms object with: ====
representative atom symbols = ['C', 'Si']
representative atom coordinates = [[0. 0.5 0.59917023]
[0. 0. 0.25 ]]
spacegroup = 131
cell = [[3.1802, 0, 0], [0, 3.1802, 0], [0, 0, 6.8846]]
=========================================
Step Time Energy fmax
BFGS: 0 19:11:27 1.524684 158.7725
BFGS: 1 19:11:27 -16.872636 40.7163
BFGS: 2 19:11:27 -18.519177 33.9042
BFGS: 3 19:11:27 -19.835269 29.2545
BFGS: 4 19:11:27 -20.968982 25.6644
BFGS: 5 19:11:27 -21.974882 22.7060
BFGS: 6 19:11:27 -22.878494 20.1709
BFGS: 7 19:11:27 -23.693717 17.9432
BFGS: 8 19:11:27 -24.429131 15.9531
BFGS: 9 19:11:27 -25.090698 14.1553
BFGS: 10 19:11:27 -25.683017 12.5191
BFGS: 11 19:11:27 -26.209969 11.0226
BFGS: 12 19:11:27 -26.675031 9.6495
BFGS: 13 19:11:27 -27.081449 8.3869
BFGS: 14 19:11:27 -27.432323 7.2247
BFGS: 15 19:11:27 -27.730643 6.1541
BFGS: 16 19:11:27 -27.979314 5.1678
BFGS: 17 19:11:27 -28.181157 4.2586
BFGS: 18 19:11:27 -28.338912 3.4198
BFGS: 19 19:11:27 -28.455235 2.6441
BFGS: 20 19:11:27 -28.532705 1.9216
BFGS: 21 19:11:27 -28.573848 1.2348
BFGS: 22 19:11:27 -28.582684 0.7917
BFGS: 23 19:11:27 -28.584157 0.6487
BFGS: 24 19:11:27 -28.587928 0.2201
BFGS: 25 19:11:27 -28.589802 0.0760
BFGS: 26 19:11:27 -28.590481 0.1030
BFGS: 27 19:11:27 -28.590726 0.0801
BFGS: 28 19:11:27 -28.591070 0.0809
BFGS: 29 19:11:27 -28.591644 0.0892
BFGS: 30 19:11:27 -28.592334 0.0689
BFGS: 31 19:11:27 -28.592723 0.0455
BFGS: 32 19:11:27 -28.592799 0.0121
BFGS: 33 19:11:27 -28.592804 0.0012
BFGS: 34 19:11:27 -28.592804 0.0001
BFGS: 35 19:11:27 -28.592804 0.0000
BFGS: 36 19:11:27 -28.592804 0.0000
BFGS: 37 19:11:27 -28.592804 0.0000
Minimization converged after 37 steps.
Maximum force component: 4.175221591639494e-09 eV/Angstrom
Maximum stress component: 3.7235295061129555e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['C', 'C', 'C', 'C', 'Si', 'Si']
basis = [[1.13280901e-33 5.00000000e-01 6.08785165e-01]
[5.00000000e-01 3.46832092e-33 1.08785165e-01]
[1.15439423e-34 5.00000000e-01 3.91214835e-01]
[5.00000000e-01 1.73416046e-32 8.91214835e-01]
[9.84035720e-34 4.33540116e-33 2.50000000e-01]
[0.00000000e+00 1.38732837e-32 7.50000000e-01]]
cellpar = Cell([[3.5538671048401405, 2.5118951666798988e-36, -5.741115473008106e-32], [2.0775635347760794e-35, 3.5538671048401396, -4.1627178113593214e-17], [1.5838266650548034e-32, -9.581370257836962e-17, 8.122612920806365]])
forces = [[-2.95067112e-35 4.92506246e-26 -4.17522159e-09]
[-8.14125621e-42 4.92505849e-26 -4.17522159e-09]
[ 8.14125621e-42 -4.92506246e-26 4.17522159e-09]
[ 8.14125621e-42 -4.92505849e-26 4.17522159e-09]
[-3.77494153e-65 -3.31338695e-35 -1.93595879e-32]
[ 1.93698067e-70 3.31338695e-35 -3.88103845e-52]]
stress = [-3.72352951e-11 -3.72352951e-11 2.33932237e-11 -2.55038991e-27
3.10886961e-43 -9.81144898e-60]
energy per atom = -4.76546728655476
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0