element(s): ['O', 'Si'] AFLOW prototype label: A2B_oP24_50_eghi_m Parameter names: ['a', 'b/a', 'c/a', 'x2', 'x3', 'y4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.7447', '1.1243725', '0.44383455', '0.95000391', '0.10563518', '0.38556621', '0.076023197', '0.14213563', '0.84560683'] model name: Tersoff_LAMMPS_MunetohMotookaMoriguchi_2007_SiO__MO_501246546792_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0.25 0.25 0. ] [0.70000391 0. 0. ] [0.85563518 0. 0.5 ] [0. 0.13556621 0. ] [0.8260232 0.89213563 0.84560683]] spacegroup = 50 cell = [[8.7447, 0, 0], [0, 9.8323, 0], [0, 0, 3.8812]] ========================================= Step Time Energy fmax BFGS: 0 13:34:40 -129.259301 6.067345 BFGS: 1 13:34:40 -131.305345 4.664063 BFGS: 2 13:34:40 -133.874880 7.575687 BFGS: 3 13:34:40 -137.205456 6.147179 BFGS: 4 13:34:40 -138.463697 5.127440 BFGS: 5 13:34:40 -139.502165 4.989139 BFGS: 6 13:34:40 -140.506415 4.769688 BFGS: 7 13:34:40 -141.413910 4.462923 BFGS: 8 13:34:40 -142.240367 4.048783 BFGS: 9 13:34:40 -142.976939 3.518464 BFGS: 10 13:34:40 -143.611257 2.879714 BFGS: 11 13:34:40 -144.135106 2.158962 BFGS: 12 13:34:40 -144.547325 1.398230 BFGS: 13 13:34:40 -144.853709 0.726366 BFGS: 14 13:34:40 -145.066755 0.730815 BFGS: 15 13:34:40 -145.212997 0.893613 BFGS: 16 13:34:40 -145.331799 0.970149 BFGS: 17 13:34:40 -145.474188 0.909377 BFGS: 18 13:34:40 -145.604229 0.747865 BFGS: 19 13:34:41 -145.709631 0.563305 BFGS: 20 13:34:41 -145.762244 0.425057 BFGS: 21 13:34:41 -145.777282 0.354358 BFGS: 22 13:34:41 -145.785493 0.315333 BFGS: 23 13:34:41 -145.799477 0.267972 BFGS: 24 13:34:41 -145.821076 0.322306 BFGS: 25 13:34:41 -145.841440 0.369835 BFGS: 26 13:34:41 -145.861319 0.335491 BFGS: 27 13:34:41 -145.879365 0.278184 BFGS: 28 13:34:41 -145.894213 0.275836 BFGS: 29 13:34:41 -145.908263 0.281721 BFGS: 30 13:34:41 -145.924001 0.297713 BFGS: 31 13:34:41 -145.941339 0.397612 BFGS: 32 13:34:41 -145.959775 0.473247 BFGS: 33 13:34:41 -145.978945 0.532769 BFGS: 34 13:34:41 -145.998622 0.580988 BFGS: 35 13:34:41 -146.018664 0.620857 BFGS: 36 13:34:41 -146.038979 0.654283 BFGS: 37 13:34:42 -146.059508 0.682557 BFGS: 38 13:34:42 -146.080207 0.706593 BFGS: 39 13:34:42 -146.101043 0.727063 BFGS: 40 13:34:42 -146.121989 0.744478 BFGS: 41 13:34:42 -146.143022 0.759240 BFGS: 42 13:34:42 -146.164123 0.771672 BFGS: 43 13:34:42 -146.185271 0.782040 BFGS: 44 13:34:42 -146.206451 0.790565 BFGS: 45 13:34:42 -146.227645 0.797439 BFGS: 46 13:34:42 -146.248839 0.802824 BFGS: 47 13:34:42 -146.270016 0.806864 BFGS: 48 13:34:42 -146.291163 0.809683 BFGS: 49 13:34:42 -146.312266 0.811390 BFGS: 50 13:34:42 -146.333313 0.812082 BFGS: 51 13:34:42 -146.354291 0.811838 BFGS: 52 13:34:42 -146.375188 0.810721 BFGS: 53 13:34:42 -146.395990 0.808755 BFGS: 54 13:34:42 -146.416684 0.806114 BFGS: 55 13:34:42 -146.437264 0.803043 BFGS: 56 13:34:42 -146.457737 0.799511 BFGS: 57 13:34:42 -146.478093 0.795471 BFGS: 58 13:34:42 -146.498324 0.790936 BFGS: 59 13:34:42 -146.518420 0.785934 BFGS: 60 13:34:42 -146.538372 0.780498 BFGS: 61 13:34:42 -146.558173 0.774656 BFGS: 62 13:34:42 -146.577815 0.768436 BFGS: 63 13:34:42 -146.597291 0.761862 BFGS: 64 13:34:42 -146.616594 0.754956 BFGS: 65 13:34:42 -146.635719 0.747736 BFGS: 66 13:34:42 -146.654659 0.740221 BFGS: 67 13:34:42 -146.673408 0.732425 BFGS: 68 13:34:42 -146.691960 0.724362 BFGS: 69 13:34:42 -146.710310 0.716043 BFGS: 70 13:34:42 -146.728453 0.707480 BFGS: 71 13:34:42 -146.746383 0.698680 BFGS: 72 13:34:42 -146.764095 0.689652 BFGS: 73 13:34:42 -146.781584 0.680403 BFGS: 74 13:34:42 -146.798844 0.670938 BFGS: 75 13:34:42 -146.815870 0.661263 BFGS: 76 13:34:42 -146.832657 0.651380 BFGS: 77 13:34:42 -146.849201 0.641294 BFGS: 78 13:34:42 -146.865495 0.631006 BFGS: 79 13:34:42 -146.881535 0.620518 BFGS: 80 13:34:42 -146.897315 0.609832 BFGS: 81 13:34:42 -146.909285 0.906940 BFGS: 82 13:34:42 -146.922418 0.704746 BFGS: 83 13:34:42 -146.932974 0.794318 BFGS: 84 13:34:42 -146.944293 0.591059 BFGS: 85 13:34:42 -146.953963 0.558372 BFGS: 86 13:34:42 -146.962977 0.469115 BFGS: 87 13:34:42 -146.971039 0.399787 BFGS: 88 13:34:42 -146.978192 0.345550 BFGS: 89 13:34:42 -146.984404 0.301656 BFGS: 90 13:34:42 -146.989660 0.255603 BFGS: 91 13:34:42 -146.993948 0.207122 BFGS: 92 13:34:42 -146.997263 0.155906 BFGS: 93 13:34:42 -146.999629 0.112874 BFGS: 94 13:34:42 -147.001142 0.127600 BFGS: 95 13:34:42 -147.001999 0.137273 BFGS: 96 13:34:42 -147.003612 0.150898 BFGS: 97 13:34:42 -147.006707 0.169426 BFGS: 98 13:34:42 -147.010732 0.232141 BFGS: 99 13:34:42 -147.014717 0.262137 BFGS: 100 13:34:42 -147.018551 0.240274 BFGS: 101 13:34:42 -147.023797 0.178912 BFGS: 102 13:34:42 -147.028598 0.129617 BFGS: 103 13:34:42 -147.033064 0.096068 BFGS: 104 13:34:42 -147.037195 0.100768 BFGS: 105 13:34:42 -147.040913 0.096016 BFGS: 106 13:34:42 -147.044132 0.091566 BFGS: 107 13:34:42 -147.046782 0.085369 BFGS: 108 13:34:42 -147.048823 0.082767 BFGS: 109 13:34:42 -147.050245 0.082960 BFGS: 110 13:34:42 -147.051081 0.084153 BFGS: 111 13:34:42 -147.051461 0.086676 BFGS: 112 13:34:42 -147.051793 0.087150 BFGS: 113 13:34:42 -147.052936 0.085687 BFGS: 114 13:34:43 -147.054622 0.080278 BFGS: 115 13:34:43 -147.057105 0.064887 BFGS: 116 13:34:43 -147.060166 0.051749 BFGS: 117 13:34:43 -147.062362 0.074741 BFGS: 118 13:34:43 -147.063865 0.077860 BFGS: 119 13:34:43 -147.064470 0.032039 BFGS: 120 13:34:43 -147.064525 0.006603 BFGS: 121 13:34:43 -147.064535 0.002186 BFGS: 122 13:34:43 -147.064535 0.001325 BFGS: 123 13:34:43 -147.064535 0.000691 BFGS: 124 13:34:43 -147.064535 0.000315 BFGS: 125 13:34:43 -147.064535 0.000102 BFGS: 126 13:34:43 -147.064535 0.000038 BFGS: 127 13:34:43 -147.064535 0.000021 BFGS: 128 13:34:43 -147.064535 0.000003 BFGS: 129 13:34:43 -147.064535 0.000001 BFGS: 130 13:34:43 -147.064535 0.000000 BFGS: 131 13:34:43 -147.064535 0.000000 BFGS: 132 13:34:43 -147.064535 0.000000 Minimization converged after 132 steps. Maximum force component: 2.441451089907343e-09 eV/Angstrom Maximum stress component: 1.1115414055656122e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[2.50000000e-01 2.50000000e-01 0.00000000e+00] [7.50000000e-01 7.50000000e-01 6.97607476e-34] [7.50000000e-01 2.50000000e-01 0.00000000e+00] [2.50000000e-01 7.50000000e-01 6.51194899e-35] [8.03155169e-01 0.00000000e+00 3.62078080e-35] [1.96844831e-01 1.54283634e-36 0.00000000e+00] [6.96844831e-01 5.00000000e-01 0.00000000e+00] [3.03155169e-01 5.00000000e-01 0.00000000e+00] [8.92110754e-01 9.62729873e-36 5.00000000e-01] [1.07889246e-01 0.00000000e+00 5.00000000e-01] [6.07889246e-01 5.00000000e-01 5.00000000e-01] [3.92110754e-01 5.00000000e-01 5.00000000e-01] [1.97483051e-36 1.94409702e-01 0.00000000e+00] [0.00000000e+00 8.05590298e-01 0.00000000e+00] [5.00000000e-01 3.05590298e-01 7.50318762e-35] [5.00000000e-01 6.94409702e-01 6.63125407e-35] [8.62176587e-01 8.56770938e-01 8.00238150e-01] [1.37823413e-01 1.43229062e-01 8.00238150e-01] [1.37823413e-01 8.56770938e-01 1.99761850e-01] [8.62176587e-01 1.43229062e-01 1.99761850e-01] [6.37823413e-01 6.43229062e-01 1.99761850e-01] [3.62176587e-01 3.56770938e-01 1.99761850e-01] [3.62176587e-01 6.43229062e-01 8.00238150e-01] [6.37823413e-01 3.56770938e-01 8.00238150e-01]] cellpar = Cell([10.207523173262011, 9.270761602716407, 3.5633271857592796]) forces = [[ 0.00000000e+00 0.00000000e+00 -1.40548475e-30] [-4.02615799e-30 0.00000000e+00 0.00000000e+00] [-4.02615799e-30 -9.14167674e-31 -1.40548475e-30] [ 2.01307899e-30 0.00000000e+00 0.00000000e+00] [-2.04556760e-10 0.00000000e+00 -2.24877561e-29] [ 2.04556760e-10 0.00000000e+00 -2.24877561e-29] [ 2.04556760e-10 0.00000000e+00 -2.24877561e-29] [-2.04556760e-10 0.00000000e+00 -2.24877561e-29] [ 1.74821241e-10 0.00000000e+00 -2.24877561e-29] [-1.74821241e-10 0.00000000e+00 -2.24877561e-29] [-1.74821241e-10 0.00000000e+00 0.00000000e+00] [ 1.74821241e-10 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 -1.02849375e-10 0.00000000e+00] [ 0.00000000e+00 1.02849375e-10 0.00000000e+00] [ 0.00000000e+00 1.02849375e-10 0.00000000e+00] [ 0.00000000e+00 -1.02849375e-10 0.00000000e+00] [ 3.01415955e-10 2.44145109e-09 2.09900048e-09] [-3.01415955e-10 -2.44145109e-09 2.09900048e-09] [-3.01415955e-10 2.44145109e-09 -2.09900048e-09] [ 3.01415955e-10 -2.44145109e-09 -2.09900048e-09] [-3.01415955e-10 -2.44145109e-09 -2.09900048e-09] [ 3.01415955e-10 2.44145109e-09 -2.09900048e-09] [ 3.01415955e-10 -2.44145109e-09 2.09900048e-09] [-3.01415955e-10 2.44145109e-09 2.09900048e-09]] stress = [-1.11154141e-10 -1.89445903e-11 5.21981851e-12 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -6.1276889662694645 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0