element(s):
['C']
AFLOW prototype label:
A_hP16_194_e3f
Parameter names:
['a', 'c/a', 'z1', 'z2', 'z3', 'z4']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['2.5225', '6.564004', '0.046707512', '0.57788125', '0.67123739', '0.29740429']
model name:
Sim_LAMMPS_GWZBL_Samolyuk_2016_SiC__SM_720598599889_000
==== Building ASE atoms object with: ====
representative atom symbols = ['C', 'C', 'C', 'C']
representative atom coordinates = [[0. 0. 0.04670751]
[0.33333333 0.66666667 0.07788125]
[0.33333333 0.66666667 0.17123739]
[0.33333333 0.66666667 0.79740429]]
spacegroup = 194
cell = [[2.5225, 0, 0], [-1.26125, 2.1845490810462, 0], [0, 0, 16.5577]]
=========================================
Step Time Energy fmax
BFGS: 0 14:34:00 -87.598347 2.2297
BFGS: 1 14:34:00 -87.809078 2.1419
BFGS: 2 14:34:00 -88.117667 2.0234
BFGS: 3 14:34:00 -88.409084 1.9173
BFGS: 4 14:34:00 -88.685710 1.8219
BFGS: 5 14:34:00 -88.948008 1.7247
BFGS: 6 14:34:00 -89.196065 1.6273
BFGS: 7 14:34:00 -89.429971 1.5307
BFGS: 8 14:34:00 -89.649880 1.4355
BFGS: 9 14:34:00 -89.855999 1.3418
BFGS: 10 14:34:00 -90.048566 1.2498
BFGS: 11 14:34:00 -90.227835 1.1596
BFGS: 12 14:34:00 -90.394068 1.0733
BFGS: 13 14:34:00 -90.547525 0.9896
BFGS: 14 14:34:00 -90.688467 0.9076
BFGS: 15 14:34:00 -90.817150 0.8271
BFGS: 16 14:34:00 -90.933825 0.7483
BFGS: 17 14:34:00 -91.038739 0.6709
BFGS: 18 14:34:00 -91.132137 0.5951
BFGS: 19 14:34:00 -91.214256 0.5209
BFGS: 20 14:34:00 -91.285332 0.4481
BFGS: 21 14:34:00 -91.345595 0.3767
BFGS: 22 14:34:00 -91.395273 0.3068
BFGS: 23 14:34:00 -91.434591 0.2382
BFGS: 24 14:34:00 -91.463772 0.1711
BFGS: 25 14:34:00 -91.483039 0.1054
BFGS: 26 14:34:00 -91.492620 0.0410
BFGS: 27 14:34:00 -91.493869 0.0189
BFGS: 28 14:34:00 -91.493890 0.0195
BFGS: 29 14:34:00 -91.493997 0.0194
BFGS: 30 14:34:00 -91.494017 0.0175
BFGS: 31 14:34:00 -91.494037 0.0148
BFGS: 32 14:34:00 -91.494070 0.0115
BFGS: 33 14:34:00 -91.494143 0.0107
BFGS: 34 14:34:00 -91.494241 0.0106
BFGS: 35 14:34:00 -91.494318 0.0066
BFGS: 36 14:34:00 -91.494341 0.0032
BFGS: 37 14:34:00 -91.494344 0.0017
BFGS: 38 14:34:00 -91.494344 0.0009
BFGS: 39 14:34:00 -91.494344 0.0004
BFGS: 40 14:34:00 -91.494344 0.0000
BFGS: 41 14:34:00 -91.494344 0.0000
BFGS: 42 14:34:00 -91.494344 0.0000
BFGS: 43 14:34:00 -91.494344 0.0000
BFGS: 44 14:34:00 -91.494344 0.0000
BFGS: 45 14:34:00 -91.494344 0.0000
BFGS: 46 14:34:00 -91.494344 0.0000
BFGS: 47 14:34:00 -91.494344 0.0000
BFGS: 48 14:34:00 -91.494344 0.0000
Minimization converged after 48 steps.
Maximum force component: 7.423326620070725e-09 eV/Angstrom
Maximum stress component: 2.682605311582926e-10 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 = [[0.00000000e+00 1.49151255e-34 4.68750000e-02]
[1.17840455e-34 0.00000000e+00 5.46875000e-01]
[0.00000000e+00 0.00000000e+00 9.53125000e-01]
[0.00000000e+00 1.59052258e-35 4.53125000e-01]
[3.33333333e-01 6.66666667e-01 7.81250000e-02]
[6.66666667e-01 3.33333333e-01 5.78125000e-01]
[6.66666667e-01 3.33333333e-01 9.21875000e-01]
[3.33333333e-01 6.66666667e-01 4.21875000e-01]
[3.33333333e-01 6.66666667e-01 1.71875000e-01]
[6.66666667e-01 3.33333333e-01 6.71875000e-01]
[6.66666667e-01 3.33333333e-01 8.28125000e-01]
[3.33333333e-01 6.66666667e-01 3.28125000e-01]
[3.33333333e-01 6.66666667e-01 7.96875000e-01]
[6.66666667e-01 3.33333333e-01 2.96875000e-01]
[6.66666667e-01 3.33333333e-01 2.03125000e-01]
[3.33333333e-01 6.66666667e-01 7.03125000e-01]]
cellpar = Cell([[2.7308638767907514, -8.473898952822725e-18, -8.753547021803471e-22], [-1.3654319383953757, 2.3649974915780487, -1.7507094043612006e-21], [-5.734029795614604e-21, -1.6552718230197155e-20, 17.83792814737587]])
forces = [[-1.31095630e-31 -4.30264211e-31 5.47442647e-10]
[ 3.54635407e-33 -6.63470969e-31 5.47442647e-10]
[ 3.33058607e-31 3.91396418e-31 -5.47442647e-10]
[ 1.87196457e-31 6.44037072e-31 -5.47442647e-10]
[-2.08934987e-30 -5.51319631e-30 5.94125982e-09]
[-1.65176342e-30 -5.57149800e-30 5.94125982e-09]
[ 2.11179020e-30 5.47432852e-30 -5.94125982e-09]
[ 1.69664408e-30 5.72696917e-30 -5.94125982e-09]
[ 2.29647859e-30 6.73301009e-30 -7.42332662e-09]
[ 2.54332222e-30 6.69414230e-30 -7.42332662e-09]
[-2.22915759e-30 -6.84961347e-30 7.42332662e-09]
[-2.47600123e-30 -6.73301009e-30 7.42332662e-09]
[ 9.24201054e-31 3.44529449e-30 -3.60808494e-09]
[ 1.42910849e-30 3.19265384e-30 -3.60808494e-09]
[-1.04762287e-30 -3.23152163e-30 3.60808494e-09]
[-1.27202618e-30 -3.46472839e-30 3.60808494e-09]]
stress = [-1.00878203e-10 -1.00878203e-10 2.68260531e-10 5.75808019e-28
1.99466829e-28 -3.99819353e-26]
energy per atom = -5.718396512969073
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0