element(s):
['O']
AFLOW prototype label:
A_oP24_61_3c
Parameter names:
['a', 'b/a', 'c/a', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['6.9345', '1.0954503', '1.1286034', '0.96397784', '0.54903628', '0.82432575', '0.85504968', '0.66977468', '0.88726476', '0.74875817', '0.62965334', '0.015772569']
model name:
Tersoff_LAMMPS_ErhartJuslinGoy_2006_ZnO__MO_616776018688_004
==== Building ASE atoms object with: ====
representative atom symbols =  ['O', 'O', 'O']
representative atom coordinates =  [[0.96397784 0.54903628 0.82432575]
 [0.85504968 0.66977468 0.88726476]
 [0.74875817 0.62965334 0.01577257]]
spacegroup =  61
cell =  [[6.9345, 0, 0], [0, 7.5964, 0], [0, 0, 7.8263]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 09:46:04      -10.855110        30.143872
BFGS:    1 09:46:04      -11.142292         7.970147
BFGS:    2 09:46:05      -17.093145         8.719529
BFGS:    3 09:46:05      -24.571633        12.210468
BFGS:    4 09:46:05      -33.792312        14.567879
BFGS:    5 09:46:05      -41.378856        11.691582
BFGS:    6 09:46:05      -41.751366         4.223282
BFGS:    7 09:46:05      -42.555565         2.671184
BFGS:    8 09:46:05      -42.635103         2.072326
BFGS:    9 09:46:05      -42.701666         0.551654
BFGS:   10 09:46:05      -42.704666         0.121121
BFGS:   11 09:46:05      -42.705891         0.105351
BFGS:   12 09:46:05      -42.706715         0.139221
BFGS:   13 09:46:05      -42.706953         0.059030
BFGS:   14 09:46:05      -42.706975         0.008899
BFGS:   15 09:46:05      -42.706976         0.000258
BFGS:   16 09:46:05      -42.706976         0.000019
BFGS:   17 09:46:05      -42.706976         0.000001
BFGS:   18 09:46:05      -42.706976         0.000000
Minimization converged after 18 steps.
Maximum force component: 7.036806805832097e-09 eV/Angstrom
Maximum stress component: 1.5836359989360815e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O']
basis =  [[0.98422085 0.53606804 0.8085666 ]
 [0.51577915 0.46393196 0.3085666 ]
 [0.01577915 0.03606804 0.6914334 ]
 [0.48422085 0.96393196 0.1914334 ]
 [0.01577915 0.46393196 0.1914334 ]
 [0.48422085 0.53606804 0.6914334 ]
 [0.98422085 0.96393196 0.3085666 ]
 [0.51577915 0.03606804 0.8085666 ]
 [0.85491029 0.68093457 0.8827494 ]
 [0.64508971 0.31906543 0.3827494 ]
 [0.14508971 0.18093457 0.6172506 ]
 [0.35491029 0.81906543 0.1172506 ]
 [0.14508971 0.31906543 0.1172506 ]
 [0.35491029 0.68093457 0.6172506 ]
 [0.85491029 0.81906543 0.3827494 ]
 [0.64508971 0.18093457 0.8827494 ]
 [0.72865456 0.63146169 0.03604707]
 [0.77134544 0.36853831 0.53604707]
 [0.27134544 0.13146169 0.46395293]
 [0.22865456 0.86853831 0.96395293]
 [0.27134544 0.36853831 0.96395293]
 [0.22865456 0.63146169 0.46395293]
 [0.72865456 0.86853831 0.53604707]
 [0.77134544 0.13146169 0.03604707]]
cellpar =  Cell([[6.955200483389129, 1.4169323987089568e-34, 0.0], [7.87649394645212e-35, 7.601701321749152, 0.0], [0.0, 0.0, 7.8500654268804215]])
forces =  [[-3.76198464e-09  4.94739286e-09  2.28664848e-09]
 [ 3.76198464e-09 -4.94739286e-09  2.28664848e-09]
 [ 3.76198464e-09  4.94739286e-09 -2.28664848e-09]
 [-3.76198464e-09 -4.94739286e-09 -2.28664848e-09]
 [ 3.76198464e-09 -4.94739286e-09 -2.28664848e-09]
 [-3.76198464e-09  4.94739286e-09 -2.28664848e-09]
 [-3.76198464e-09 -4.94739286e-09  2.28664848e-09]
 [ 3.76198464e-09  4.94739286e-09  2.28664848e-09]
 [-3.01035107e-10 -7.03680681e-09  3.43413143e-09]
 [ 3.01035107e-10  7.03680681e-09  3.43413143e-09]
 [ 3.01035107e-10 -7.03680681e-09 -3.43413143e-09]
 [-3.01035107e-10  7.03680681e-09 -3.43413143e-09]
 [ 3.01035107e-10  7.03680681e-09 -3.43413143e-09]
 [-3.01035107e-10 -7.03680681e-09 -3.43413143e-09]
 [-3.01035107e-10  7.03680681e-09  3.43413143e-09]
 [ 3.01035107e-10 -7.03680681e-09  3.43413143e-09]
 [ 4.06302034e-09  2.08941354e-09 -5.72077924e-09]
 [-4.06302034e-09 -2.08941354e-09 -5.72077924e-09]
 [-4.06302034e-09  2.08941354e-09  5.72077924e-09]
 [ 4.06302034e-09 -2.08941354e-09  5.72077924e-09]
 [-4.06302034e-09 -2.08941354e-09  5.72077924e-09]
 [ 4.06302034e-09  2.08941354e-09  5.72077924e-09]
 [ 4.06302034e-09 -2.08941354e-09 -5.72077924e-09]
 [-4.06302034e-09  2.08941354e-09 -5.72077924e-09]]
stress =  [1.33987551e-10 1.20161094e-10 1.58363600e-10 0.00000000e+00
 0.00000000e+00 9.89543984e-47]
energy per atom =  -1.7794573190897445
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0