element(s):
['O']
AFLOW prototype label:
A_mC4_12_i
Parameter names:
['a', 'b/a', 'c/a', 'beta', 'x1', 'z1']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
2
Parameter values for parameter set 0:
['6.1332', '0.61429596', '0.89643253', '135.4539', '0.097219577', '0.15969399']
Parameter values for parameter set 1:
['4.8144', '0.81652958', '0.98066218', '141.8659', '0.18473196', '0.088770687']
model name:
Tersoff_LAMMPS_ErhartJuslinGoy_2006_ZnO__MO_616776018688_004
==== Building ASE atoms object with: ====
representative atom symbols = ['O']
representative atom coordinates = [[0.09721958 0. 0.15969399]]
spacegroup = 12
cell = [[6.1332, 0, 0], [0, 3.7676, 0], [-3.9183491069823, 0, 3.8567530742597]]
=========================================
Step Time Energy fmax
BFGS: 0 16:21:56 -10.297589 1.3008
BFGS: 1 16:21:56 -10.319394 0.8586
BFGS: 2 16:21:56 -10.331919 0.0663
BFGS: 3 16:21:56 -10.332000 0.0030
BFGS: 4 16:21:56 -10.332000 0.0000
BFGS: 5 16:21:56 -10.332000 0.0000
Minimization converged after 5 steps.
Maximum force component: 1.9612826918091737e-09 eV/Angstrom
Maximum stress component: 5.3184736342139735e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['O', 'O', 'O', 'O']
basis = [[0.09536827 0. 0.15665301]
[0.90463173 0. 0.84334699]
[0.59536827 0.5 0.15665301]
[0.40463173 0.5 0.84334699]]
cellpar = Cell([[6.133174216937416, -8.141513031579857e-25, 0.00053885174168871], [-5.010520191739238e-25, 3.767599999999999, 1.047170767533965e-23], [-3.9179937875484696, 1.1219913493993703e-23, 3.849327094698779]])
forces = [[ 9.38439326e-11 -5.46369026e-33 -1.96128269e-09]
[-9.38439326e-11 5.46369026e-33 1.96128269e-09]
[ 9.38439326e-11 -5.46369026e-33 -1.96128269e-09]
[-9.38439326e-11 5.46369026e-33 1.96128269e-09]]
stress = [ 1.21763809e-13 1.03094381e-57 5.31847363e-11 -1.43083800e-36
-2.54479624e-12 6.84630563e-38]
energy per atom = -2.5829999999999957
===============================================
==== Building ASE atoms object with: ====
representative atom symbols = ['O']
representative atom coordinates = [[0.18473196 0. 0.08877069]]
spacegroup = 12
cell = [[4.8144, 0, 0], [0, 3.9311, 0], [-3.7136218422721, 0, 2.9154221825663]]
=========================================
Step Time Energy fmax
BFGS: 0 16:21:57 4.053072 15.8609
BFGS: 1 16:21:57 2.089615 10.9775
BFGS: 2 16:21:57 -0.276324 8.0291
BFGS: 3 16:21:57 -1.743743 6.4637
BFGS: 4 16:21:57 -2.661061 6.5112
BFGS: 5 16:21:57 -3.403220 6.3138
BFGS: 6 16:21:57 -4.037961 5.4142
BFGS: 7 16:21:57 -4.586802 3.9105
BFGS: 8 16:21:57 -4.934294 2.9728
BFGS: 9 16:21:57 -5.104697 2.6378
BFGS: 10 16:21:57 -5.277471 3.0233
BFGS: 11 16:21:57 -5.313781 8.9199
BFGS: 12 16:21:57 -5.498522 9.3250
BFGS: 13 16:21:57 -5.692670 9.5585
BFGS: 14 16:21:57 -5.892204 9.5123
BFGS: 15 16:21:57 -6.091029 9.0320
BFGS: 16 16:21:57 -6.278850 8.0257
BFGS: 17 16:21:57 -6.443798 6.5492
BFGS: 18 16:21:57 -6.577904 4.6802
BFGS: 19 16:21:57 -6.677792 2.5169
BFGS: 20 16:21:57 -6.745929 1.2860
BFGS: 21 16:21:57 -6.435506 11.7208
BFGS: 22 16:21:57 -6.776421 6.8372
BFGS: 23 16:21:57 -6.795536 2.9210
BFGS: 24 16:21:57 -6.832711 0.7718
BFGS: 25 16:21:57 -6.871302 1.0848
BFGS: 26 16:21:57 -6.876403 0.1101
BFGS: 27 16:21:57 -6.876442 0.0352
BFGS: 28 16:21:57 -6.876443 0.0073
BFGS: 29 16:21:58 -6.876443 0.0005
BFGS: 30 16:21:58 -6.876443 0.0000
BFGS: 31 16:21:58 -6.876443 0.0000
BFGS: 32 16:21:58 -6.876443 0.0000
BFGS: 33 16:21:58 -6.876443 0.0000
Minimization converged after 33 steps.
Maximum force component: 8.955155540724125e-10 eV/Angstrom
Maximum stress component: 2.2180994684461813e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['O', 'O', 'O', 'O']
basis = [[2.74501099e-01 0.00000000e+00 1.94949174e-01]
[7.25498901e-01 1.36022906e-33 8.05050826e-01]
[7.74501099e-01 5.00000000e-01 1.94949174e-01]
[2.25498901e-01 5.00000000e-01 8.05050826e-01]]
cellpar = Cell([[5.420556420677412, -3.1788861139042636e-18, -0.29171785231516206], [-4.801369437656034e-18, 4.530836754023874, -1.884312042409936e-17], [-4.396207986990987, -8.01102248256451e-18, 2.7302642424520602]])
forces = [[-8.95515554e-10 -6.79379064e-28 3.31857583e-10]
[ 8.95515554e-10 6.79379064e-28 -3.31857583e-10]
[-8.95515554e-10 -6.79379064e-28 3.31857583e-10]
[ 8.95515554e-10 6.79379064e-28 -3.31857583e-10]]
stress = [ 2.21809947e-11 4.03417119e-35 2.29215947e-12 2.08016637e-28
-8.59482167e-12 -7.90638489e-28]
energy per atom = -1.7191106884014613
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0
Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 1