element(s):
['O', 'Si']
AFLOW prototype label:
A2B_mP12_3_ab3e_2e
Parameter names:
['a', 'b/a', 'c/a', 'beta', 'y1', 'y2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['4.3229', '0.98706887', '2.0445534', '115.5185', '0.85559742', '0.33233973', '0.6034166', '0.22462083', '0.71379868', '0.75942292', '0.28200961', '0.13425466', '0.074679176', '0.76899283', '0.70697311', '0.043015736', '0.011411827', '0.17873324', '0.24490463', '0.41583632', '0.69426597']
model name:
Tersoff_LAMMPS_MunetohMotookaMoriguchi_2007_SiO__MO_501246546792_000
==== Building ASE atoms object with: ====
representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'Si', 'Si']
representative atom coordinates = [[0. 0.85559742 0. ]
[0. 0.33233973 0.5 ]
[0.17581924 0.22462083 0.88961792]
[0.4909136 0.28200961 0.62516826]
[0.66073296 0.76899283 0.36770607]
[0.68554926 0.01141183 0.8642825 ]
[0.85637269 0.41583632 0.55063866]]
spacegroup = 3
cell = [[7.9928, 0, 0], [0, 4.267, 0], [-8.271539976051, 0, 4.3139311114795]]
=========================================
Step Time Energy fmax
BFGS: 0 14:56:38 -70.646532 15.568608
BFGS: 1 14:56:38 -73.561162 11.318373
BFGS: 2 14:56:38 -74.672990 4.155435
BFGS: 3 14:56:38 -75.209004 3.475954
BFGS: 4 14:56:38 -75.593655 2.664092
BFGS: 5 14:56:38 -75.874881 1.789008
BFGS: 6 14:56:38 -76.074423 0.943575
BFGS: 7 14:56:38 -76.207903 0.919324
BFGS: 8 14:56:38 -76.290997 0.604025
BFGS: 9 14:56:38 -76.327733 0.516984
BFGS: 10 14:56:38 -76.365312 0.422021
BFGS: 11 14:56:38 -76.398656 0.515198
BFGS: 12 14:56:38 -76.421952 0.475251
BFGS: 13 14:56:38 -76.436938 0.413001
BFGS: 14 14:56:39 -76.453015 0.307600
BFGS: 15 14:56:39 -76.472402 0.440879
BFGS: 16 14:56:39 -76.494604 0.493073
BFGS: 17 14:56:39 -76.512673 0.378914
BFGS: 18 14:56:39 -76.521919 0.307405
BFGS: 19 14:56:39 -76.525786 0.227401
BFGS: 20 14:56:39 -76.529664 0.234981
BFGS: 21 14:56:39 -76.535135 0.215381
BFGS: 22 14:56:39 -76.540826 0.184174
BFGS: 23 14:56:39 -76.544929 0.216564
BFGS: 24 14:56:39 -76.547900 0.180931
BFGS: 25 14:56:39 -76.551639 0.202873
BFGS: 26 14:56:39 -76.558092 0.218798
BFGS: 27 14:56:39 -76.565726 0.302288
BFGS: 28 14:56:39 -76.573341 0.333295
BFGS: 29 14:56:39 -76.580220 0.301864
BFGS: 30 14:56:39 -76.584960 0.187107
BFGS: 31 14:56:39 -76.586148 0.101066
BFGS: 32 14:56:40 -76.586954 0.056043
BFGS: 33 14:56:40 -76.587437 0.051357
BFGS: 34 14:56:40 -76.587810 0.056915
BFGS: 35 14:56:40 -76.588188 0.056082
BFGS: 36 14:56:40 -76.588679 0.065650
BFGS: 37 14:56:40 -76.589285 0.059149
BFGS: 38 14:56:40 -76.589912 0.054656
BFGS: 39 14:56:40 -76.590439 0.054270
BFGS: 40 14:56:40 -76.590862 0.039340
BFGS: 41 14:56:40 -76.591212 0.035759
BFGS: 42 14:56:40 -76.591465 0.038231
BFGS: 43 14:56:40 -76.591649 0.038256
BFGS: 44 14:56:40 -76.591854 0.038049
BFGS: 45 14:56:40 -76.592159 0.042771
BFGS: 46 14:56:40 -76.592543 0.049457
BFGS: 47 14:56:40 -76.592871 0.040661
BFGS: 48 14:56:40 -76.593078 0.033700
BFGS: 49 14:56:40 -76.593224 0.033764
BFGS: 50 14:56:40 -76.593361 0.032053
BFGS: 51 14:56:40 -76.593471 0.020475
BFGS: 52 14:56:40 -76.593524 0.018378
BFGS: 53 14:56:40 -76.593551 0.013748
BFGS: 54 14:56:41 -76.593578 0.012966
BFGS: 55 14:56:41 -76.593607 0.011701
BFGS: 56 14:56:41 -76.593622 0.005602
BFGS: 57 14:56:41 -76.593626 0.004214
BFGS: 58 14:56:41 -76.593628 0.004168
BFGS: 59 14:56:41 -76.593632 0.004744
BFGS: 60 14:56:41 -76.593642 0.008774
BFGS: 61 14:56:41 -76.593667 0.014963
BFGS: 62 14:56:41 -76.593722 0.022485
BFGS: 63 14:56:41 -76.593819 0.027175
BFGS: 64 14:56:41 -76.593927 0.021755
BFGS: 65 14:56:41 -76.593982 0.009040
BFGS: 66 14:56:41 -76.593994 0.004333
BFGS: 67 14:56:41 -76.593996 0.004040
BFGS: 68 14:56:41 -76.594001 0.004524
BFGS: 69 14:56:41 -76.594011 0.006334
BFGS: 70 14:56:41 -76.594030 0.007825
BFGS: 71 14:56:41 -76.594052 0.006636
BFGS: 72 14:56:41 -76.594065 0.004283
BFGS: 73 14:56:41 -76.594068 0.004022
BFGS: 74 14:56:41 -76.594070 0.003869
BFGS: 75 14:56:41 -76.594072 0.003655
BFGS: 76 14:56:42 -76.594077 0.004081
BFGS: 77 14:56:42 -76.594090 0.006163
BFGS: 78 14:56:42 -76.594112 0.007668
BFGS: 79 14:56:42 -76.594139 0.006497
BFGS: 80 14:56:42 -76.594153 0.002840
BFGS: 81 14:56:42 -76.594156 0.000446
BFGS: 82 14:56:42 -76.594157 0.000026
BFGS: 83 14:56:42 -76.594157 0.000007
BFGS: 84 14:56:42 -76.594157 0.000001
BFGS: 85 14:56:42 -76.594157 0.000001
BFGS: 86 14:56:42 -76.594157 0.000000
BFGS: 87 14:56:42 -76.594157 0.000000
BFGS: 88 14:56:42 -76.594157 0.000000
Minimization converged after 88 steps.
Maximum force component: 6.987875722508361e-09 eV/Angstrom
Maximum stress component: 1.1188235201848497e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si']
basis = [[2.41787576e-34 8.61364402e-01 3.57483005e-34]
[1.11463787e-16 3.47408693e-01 5.00000000e-01]
[2.01123043e-01 2.61775911e-01 9.31308870e-01]
[7.98876957e-01 2.61775911e-01 6.86911296e-02]
[4.23931143e-01 2.41806462e-01 5.94916255e-01]
[5.76068857e-01 2.41806462e-01 4.05083745e-01]
[6.83723948e-01 7.70596601e-01 4.15750026e-01]
[3.16276052e-01 7.70596601e-01 5.84249974e-01]
[6.85093433e-01 9.78192010e-01 8.61170888e-01]
[3.14906567e-01 9.78192010e-01 1.38829112e-01]
[8.98302793e-01 4.40082462e-01 5.93088491e-01]
[1.01697207e-01 4.40082462e-01 4.06911509e-01]]
cellpar = Cell([[7.96538008424217, 1.916418182260277e-18, 0.39727453489580095], [9.412197429875183e-19, 4.372647296151332, 4.0852088553700135e-18], [-8.029344019769221, 2.2226130239712733e-18, 3.909513441386419]])
forces = [[ 7.37871877e-28 3.42794920e-09 3.20261102e-27]
[ 1.36139067e-28 6.32464553e-10 5.90889138e-28]
[-1.87526540e-09 -2.86331803e-09 4.72597705e-09]
[ 1.87526540e-09 -2.86331803e-09 -4.72597705e-09]
[-1.99796496e-09 -3.51118173e-09 4.97983856e-09]
[ 1.99796496e-09 -3.51118173e-09 -4.97983856e-09]
[-4.26901986e-10 3.09216797e-09 -1.35455291e-09]
[ 4.26901986e-10 3.09216797e-09 1.35455291e-09]
[ 6.98787572e-09 2.56669963e-09 -1.21309490e-09]
[-6.98787572e-09 2.56669963e-09 1.21309490e-09]
[-1.69070963e-09 -1.31457242e-09 -2.21500523e-09]
[ 1.69070963e-09 -1.31457242e-09 2.21500523e-09]]
stress = [ 9.96643338e-11 1.11882352e-10 8.70259333e-11 1.37585712e-30
2.90385836e-11 -1.59398794e-29]
energy per atom = -6.382846384192899
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0