element(s):
['C']
AFLOW prototype label:
A_cI8_214_a
Parameter names:
['a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['4.1243']
model name:
MEAM_LAMMPS_Wagner_2007_SiC__MO_430846853065_002
==== Building ASE atoms object with: ====
representative atom symbols = ['C']
representative atom coordinates = [[0.125 0.125 0.125]]
spacegroup = 214
cell = [[4.1243, 0, 0], [0, 4.1243, 0], [0, 0, 4.1243]]
=========================================
Step Time Energy fmax
BFGS: 0 16:31:15 49.389133 45.507611
BFGS: 1 16:31:15 42.774496 42.713156
BFGS: 2 16:31:15 36.567706 40.068320
BFGS: 3 16:31:15 30.746911 37.565284
BFGS: 4 16:31:15 25.291402 35.196643
BFGS: 5 16:31:15 20.181549 32.955387
BFGS: 6 16:31:15 15.398749 30.834878
BFGS: 7 16:31:15 10.925364 28.828827
BFGS: 8 16:31:15 6.744676 26.931277
BFGS: 9 16:31:15 2.840838 25.136588
BFGS: 10 16:31:15 -0.801175 23.439412
BFGS: 11 16:31:15 -4.195608 21.834686
BFGS: 12 16:31:15 -7.355963 20.317608
BFGS: 13 16:31:15 -10.295045 18.883630
BFGS: 14 16:31:15 -13.024991 17.528441
BFGS: 15 16:31:15 -15.557312 16.247954
BFGS: 16 16:31:15 -17.902918 15.038294
BFGS: 17 16:31:15 -20.072157 13.895789
BFGS: 18 16:31:15 -22.074839 12.816957
BFGS: 19 16:31:15 -23.920263 11.798495
BFGS: 20 16:31:15 -25.617249 10.837273
BFGS: 21 16:31:15 -27.174158 9.930320
BFGS: 22 16:31:15 -28.598917 9.074820
BFGS: 23 16:31:15 -29.899043 8.268101
BFGS: 24 16:31:15 -31.081660 7.507630
BFGS: 25 16:31:15 -32.153523 6.791002
BFGS: 26 16:31:15 -33.121038 6.115938
BFGS: 27 16:31:15 -33.990275 5.480272
BFGS: 28 16:31:15 -34.766987 4.881954
BFGS: 29 16:31:15 -35.456630 4.319033
BFGS: 30 16:31:15 -36.064374 3.789662
BFGS: 31 16:31:15 -36.595119 3.292088
BFGS: 32 16:31:15 -37.053507 2.824644
BFGS: 33 16:31:15 -37.443939 2.385752
BFGS: 34 16:31:15 -37.770585 1.973911
BFGS: 35 16:31:15 -38.037394 1.587700
BFGS: 36 16:31:15 -38.248109 1.225766
BFGS: 37 16:31:15 -38.406274 0.886828
BFGS: 38 16:31:15 -38.515246 0.569670
BFGS: 39 16:31:15 -38.578206 0.273135
BFGS: 40 16:31:15 -38.598083 0.017301
BFGS: 41 16:31:15 -38.598167 0.000578
BFGS: 42 16:31:15 -38.598167 0.000001
BFGS: 43 16:31:15 -38.598167 0.000000
Minimization converged after 43 steps.
Maximum force component: 8.472040902239446e-31 eV/Angstrom
Maximum stress component: 6.978063626687508e-12 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C']
basis = [[0.125 0.125 0.125]
[0.375 0.875 0.625]
[0.875 0.625 0.375]
[0.625 0.375 0.875]
[0.875 0.375 0.125]
[0.625 0.625 0.625]
[0.375 0.125 0.875]
[0.125 0.875 0.375]]
cellpar = Cell([[5.1550021127433325, 7.01380467396088e-33, 1.3356910829477484e-32], [9.661752143740236e-33, 5.1550021127433325, -6.359612838756693e-18], [1.9167971614897383e-32, -6.359612838756695e-18, 5.1550021127433325]])
forces = [[ 4.65962250e-31 -1.69440818e-31 -1.69440818e-31]
[-2.11801023e-31 -2.96521432e-31 8.47204090e-32]
[ 8.47204090e-32 -8.47204090e-32 -1.42965690e-31]
[ 3.17701534e-32 8.47204090e-31 -2.54161227e-31]
[-4.23602045e-32 -2.11801023e-32 -8.47204090e-32]
[ 2.54161227e-31 -8.47204090e-32 -8.47204090e-32]
[-3.07111483e-31 -1.27080614e-31 3.07111483e-31]
[-1.69440818e-31 -3.81241841e-31 -3.65356764e-31]]
stress = [-6.97806363e-12 -6.97806363e-12 -6.97806363e-12 1.98688464e-28
-4.63834197e-34 3.32013774e-50]
energy per atom = -4.824770869359895
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0