element(s):
['C']
AFLOW prototype label:
A_cF16_227_c
Parameter names:
['a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['4.8232']
model name:
Sim_LAMMPS_MEAM_Wagner_2007_SiC__SM_264944083668_000
==== Building ASE atoms object with: ====
representative atom symbols = ['C']
representative atom coordinates = [[0.125 0.125 0.125]]
spacegroup = 227
cell = [[4.8232, 0, 0], [0, 4.8232, 0], [0, 0, 4.8232]]
=========================================
Step Time Energy fmax
BFGS: 0 16:42:36 68.745990 40.3244
BFGS: 1 16:42:36 62.799688 38.9663
BFGS: 2 16:42:36 57.054114 37.6479
BFGS: 3 16:42:36 51.503398 36.3680
BFGS: 4 16:42:36 46.141837 35.1256
BFGS: 5 16:42:36 40.963889 33.9197
BFGS: 6 16:42:36 35.964170 32.7491
BFGS: 7 16:42:36 31.137451 31.6128
BFGS: 8 16:42:36 26.478648 30.5100
BFGS: 9 16:42:36 21.982825 29.4396
BFGS: 10 16:42:36 17.645184 28.4008
BFGS: 11 16:42:36 13.461064 27.3925
BFGS: 12 16:42:36 9.425935 26.4141
BFGS: 13 16:42:36 5.535398 25.4645
BFGS: 14 16:42:36 1.785177 24.5431
BFGS: 15 16:42:36 -1.828883 23.6489
BFGS: 16 16:42:36 -5.310818 22.7813
BFGS: 17 16:42:36 -8.664551 21.9394
BFGS: 18 16:42:36 -11.893892 21.1226
BFGS: 19 16:42:36 -15.002545 20.3301
BFGS: 20 16:42:36 -17.994107 19.5613
BFGS: 21 16:42:36 -20.872076 18.8154
BFGS: 22 16:42:36 -23.639847 18.0919
BFGS: 23 16:42:37 -26.300722 17.3900
BFGS: 24 16:42:37 -28.857909 16.7093
BFGS: 25 16:42:37 -31.314523 16.0490
BFGS: 26 16:42:37 -33.673593 15.4086
BFGS: 27 16:42:37 -35.938061 14.7875
BFGS: 28 16:42:37 -38.110787 14.1852
BFGS: 29 16:42:37 -40.194549 13.6012
BFGS: 30 16:42:37 -42.192046 13.0350
BFGS: 31 16:42:37 -44.105901 12.4859
BFGS: 32 16:42:37 -45.938662 11.9536
BFGS: 33 16:42:37 -47.692806 11.4376
BFGS: 34 16:42:37 -49.370740 10.9374
BFGS: 35 16:42:37 -50.974799 10.4526
BFGS: 36 16:42:37 -52.507258 9.9827
BFGS: 37 16:42:37 -53.970321 9.5272
BFGS: 38 16:42:37 -55.366135 9.0859
BFGS: 39 16:42:37 -56.696782 8.6583
BFGS: 40 16:42:37 -57.964287 8.2440
BFGS: 41 16:42:37 -59.170616 7.8426
BFGS: 42 16:42:37 -60.317682 7.4537
BFGS: 43 16:42:37 -61.407340 7.0771
BFGS: 44 16:42:37 -62.441394 6.7123
BFGS: 45 16:42:37 -63.421597 6.3590
BFGS: 46 16:42:37 -64.349651 6.0169
BFGS: 47 16:42:37 -65.227210 5.6857
BFGS: 48 16:42:37 -66.055882 5.3650
BFGS: 49 16:42:37 -66.837227 5.0546
BFGS: 50 16:42:37 -67.572762 4.7542
BFGS: 51 16:42:37 -68.263961 4.4634
BFGS: 52 16:42:37 -68.912253 4.1820
BFGS: 53 16:42:37 -69.519030 3.9098
BFGS: 54 16:42:37 -70.085642 3.6465
BFGS: 55 16:42:37 -70.613400 3.3917
BFGS: 56 16:42:37 -71.103579 3.1454
BFGS: 57 16:42:37 -71.557416 2.9071
BFGS: 58 16:42:37 -71.976114 2.6768
BFGS: 59 16:42:37 -72.360839 2.4541
BFGS: 60 16:42:37 -72.712725 2.2389
BFGS: 61 16:42:37 -73.032874 2.0309
BFGS: 62 16:42:37 -73.322355 1.8300
BFGS: 63 16:42:37 -73.582207 1.6358
BFGS: 64 16:42:37 -73.813439 1.4483
BFGS: 65 16:42:38 -74.017029 1.2673
BFGS: 66 16:42:38 -74.193929 1.0924
BFGS: 67 16:42:38 -74.345062 0.9237
BFGS: 68 16:42:38 -74.471325 0.7608
BFGS: 69 16:42:38 -74.573589 0.6037
BFGS: 70 16:42:38 -74.652699 0.4521
BFGS: 71 16:42:38 -74.709475 0.3058
BFGS: 72 16:42:38 -74.744714 0.1649
BFGS: 73 16:42:38 -74.759189 0.0290
BFGS: 74 16:42:38 -74.759662 0.0006
BFGS: 75 16:42:38 -74.759663 0.0000
BFGS: 76 16:42:38 -74.759663 0.0000
Minimization converged after 76 steps.
Maximum force component: 2.1550692157686194e-30 eV/Angstrom
Maximum stress component: 2.199682698566672e-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']
basis = [[0.125 0.125 0.125]
[0.875 0.375 0.625]
[0.375 0.625 0.875]
[0.625 0.875 0.375]
[0.375 0.875 0.625]
[0.875 0.625 0.375]
[0.625 0.375 0.875]
[0.125 0.625 0.625]
[0.875 0.875 0.125]
[0.375 0.125 0.375]
[0.375 0.375 0.125]
[0.875 0.125 0.875]
[0.625 0.125 0.625]
[0.125 0.875 0.875]
[0.125 0.375 0.375]
[0.625 0.625 0.125]]
cellpar = Cell([[5.926779194364681, 1.2459876288402878e-32, 2.957278956650555e-32], [1.918156495978783e-33, 5.926779194364681, -4.075070553897173e-17], [7.720943930717225e-33, -4.075070553897169e-17, 5.926779194364681]])
forces = [[ 3.04388307e-31 -4.87021292e-31 3.16563840e-31]
[ 3.71353735e-31 -2.43510646e-31 -3.89617033e-31]
[ 3.40914904e-31 5.84425550e-31 -1.21755323e-30]
[-4.87021292e-32 8.52287260e-32 9.74042583e-32]
[-3.65265969e-31 1.36365962e-30 1.33930855e-30]
[-7.85321833e-31 -6.69654276e-32 7.12268639e-31]
[-1.02274471e-30 1.12014897e-30 -6.81829808e-31]
[ 8.03585131e-31 -2.19159581e-31 2.43510646e-31]
[ 2.61773944e-31 1.55846813e-30 1.69544287e-30]
[ 1.94808517e-31 1.02274471e-30 -6.57478744e-31]
[ 5.35723421e-31 -1.94808517e-31 -3.40914904e-31]
[-9.07077156e-31 2.19159581e-31 -2.43510646e-32]
[ 5.84425550e-31 -4.99196824e-31 4.87021292e-31]
[-3.65265969e-31 4.38319163e-31 -3.89617033e-31]
[ 3.16563840e-31 -5.35723421e-31 -2.15506922e-30]
[ 7.79234067e-31 -3.89617033e-31 5.84425550e-31]]
stress = [-2.19968270e-11 -2.19968270e-11 -2.19968270e-11 -4.50704540e-27
1.88874988e-59 -5.74697528e-61]
energy per atom = -4.67247891460426
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0