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 18:37:06 -129.259301 6.0673 BFGS: 1 18:37:06 -131.305345 4.6641 BFGS: 2 18:37:06 -133.874880 7.5757 BFGS: 3 18:37:06 -137.205456 6.1472 BFGS: 4 18:37:06 -138.463697 5.1274 BFGS: 5 18:37:06 -139.502165 4.9891 BFGS: 6 18:37:06 -140.506415 4.7697 BFGS: 7 18:37:06 -141.413910 4.4629 BFGS: 8 18:37:06 -142.240367 4.0488 BFGS: 9 18:37:06 -142.976939 3.5185 BFGS: 10 18:37:06 -143.611257 2.8797 BFGS: 11 18:37:06 -144.135106 2.1590 BFGS: 12 18:37:06 -144.547325 1.3982 BFGS: 13 18:37:06 -144.853709 0.7264 BFGS: 14 18:37:06 -145.066755 0.7308 BFGS: 15 18:37:06 -145.212997 0.8936 BFGS: 16 18:37:06 -145.331799 0.9701 BFGS: 17 18:37:06 -145.474188 0.9094 BFGS: 18 18:37:06 -145.604229 0.7479 BFGS: 19 18:37:06 -145.709631 0.5633 BFGS: 20 18:37:06 -145.762244 0.4251 BFGS: 21 18:37:06 -145.777282 0.3544 BFGS: 22 18:37:06 -145.785493 0.3153 BFGS: 23 18:37:06 -145.799477 0.2680 BFGS: 24 18:37:06 -145.821076 0.3223 BFGS: 25 18:37:06 -145.841440 0.3698 BFGS: 26 18:37:06 -145.861319 0.3355 BFGS: 27 18:37:06 -145.879365 0.2782 BFGS: 28 18:37:06 -145.894213 0.2758 BFGS: 29 18:37:06 -145.908263 0.2817 BFGS: 30 18:37:06 -145.924001 0.2977 BFGS: 31 18:37:06 -145.941339 0.3976 BFGS: 32 18:37:06 -145.959775 0.4732 BFGS: 33 18:37:06 -145.978945 0.5328 BFGS: 34 18:37:06 -145.998622 0.5810 BFGS: 35 18:37:06 -146.018664 0.6209 BFGS: 36 18:37:06 -146.038979 0.6543 BFGS: 37 18:37:06 -146.059508 0.6826 BFGS: 38 18:37:06 -146.080207 0.7066 BFGS: 39 18:37:06 -146.101043 0.7271 BFGS: 40 18:37:07 -146.121989 0.7445 BFGS: 41 18:37:07 -146.143022 0.7592 BFGS: 42 18:37:07 -146.164123 0.7717 BFGS: 43 18:37:07 -146.185271 0.7820 BFGS: 44 18:37:07 -146.206451 0.7906 BFGS: 45 18:37:07 -146.227645 0.7974 BFGS: 46 18:37:07 -146.248839 0.8028 BFGS: 47 18:37:07 -146.270016 0.8069 BFGS: 48 18:37:07 -146.291163 0.8097 BFGS: 49 18:37:07 -146.312266 0.8114 BFGS: 50 18:37:07 -146.333313 0.8121 BFGS: 51 18:37:07 -146.354291 0.8118 BFGS: 52 18:37:07 -146.375188 0.8107 BFGS: 53 18:37:07 -146.395990 0.8088 BFGS: 54 18:37:07 -146.416684 0.8061 BFGS: 55 18:37:07 -146.437264 0.8030 BFGS: 56 18:37:07 -146.457737 0.7995 BFGS: 57 18:37:07 -146.478093 0.7955 BFGS: 58 18:37:07 -146.498324 0.7909 BFGS: 59 18:37:07 -146.518420 0.7859 BFGS: 60 18:37:07 -146.538372 0.7805 BFGS: 61 18:37:07 -146.558173 0.7747 BFGS: 62 18:37:07 -146.577815 0.7684 BFGS: 63 18:37:07 -146.597291 0.7619 BFGS: 64 18:37:07 -146.616594 0.7550 BFGS: 65 18:37:07 -146.635719 0.7477 BFGS: 66 18:37:07 -146.654659 0.7402 BFGS: 67 18:37:07 -146.673408 0.7324 BFGS: 68 18:37:07 -146.691960 0.7244 BFGS: 69 18:37:07 -146.710310 0.7160 BFGS: 70 18:37:07 -146.728453 0.7075 BFGS: 71 18:37:07 -146.746383 0.6987 BFGS: 72 18:37:07 -146.764095 0.6897 BFGS: 73 18:37:07 -146.781584 0.6804 BFGS: 74 18:37:07 -146.798844 0.6709 BFGS: 75 18:37:07 -146.815870 0.6613 BFGS: 76 18:37:07 -146.832657 0.6514 BFGS: 77 18:37:07 -146.849201 0.6413 BFGS: 78 18:37:07 -146.865495 0.6310 BFGS: 79 18:37:07 -146.881535 0.6205 BFGS: 80 18:37:07 -146.897315 0.6098 BFGS: 81 18:37:07 -146.909285 0.9069 BFGS: 82 18:37:07 -146.922418 0.7047 BFGS: 83 18:37:07 -146.932974 0.7943 BFGS: 84 18:37:07 -146.944293 0.5911 BFGS: 85 18:37:07 -146.953963 0.5584 BFGS: 86 18:37:07 -146.962977 0.4691 BFGS: 87 18:37:07 -146.971039 0.3998 BFGS: 88 18:37:07 -146.978192 0.3456 BFGS: 89 18:37:07 -146.984404 0.3017 BFGS: 90 18:37:07 -146.989660 0.2556 BFGS: 91 18:37:07 -146.993948 0.2071 BFGS: 92 18:37:07 -146.997263 0.1559 BFGS: 93 18:37:07 -146.999629 0.1129 BFGS: 94 18:37:07 -147.001142 0.1276 BFGS: 95 18:37:07 -147.001999 0.1373 BFGS: 96 18:37:07 -147.003612 0.1509 BFGS: 97 18:37:07 -147.006707 0.1694 BFGS: 98 18:37:07 -147.010732 0.2321 BFGS: 99 18:37:07 -147.014717 0.2621 BFGS: 100 18:37:07 -147.018551 0.2403 BFGS: 101 18:37:07 -147.023797 0.1789 BFGS: 102 18:37:07 -147.028598 0.1296 BFGS: 103 18:37:07 -147.033064 0.0961 BFGS: 104 18:37:07 -147.037195 0.1008 BFGS: 105 18:37:07 -147.040913 0.0960 BFGS: 106 18:37:07 -147.044132 0.0916 BFGS: 107 18:37:07 -147.046782 0.0854 BFGS: 108 18:37:07 -147.048823 0.0828 BFGS: 109 18:37:07 -147.050245 0.0830 BFGS: 110 18:37:07 -147.051081 0.0842 BFGS: 111 18:37:07 -147.051461 0.0867 BFGS: 112 18:37:07 -147.051793 0.0872 BFGS: 113 18:37:07 -147.052936 0.0857 BFGS: 114 18:37:07 -147.054622 0.0803 BFGS: 115 18:37:07 -147.057105 0.0649 BFGS: 116 18:37:07 -147.060166 0.0517 BFGS: 117 18:37:07 -147.062362 0.0747 BFGS: 118 18:37:07 -147.063865 0.0779 BFGS: 119 18:37:07 -147.064470 0.0320 BFGS: 120 18:37:07 -147.064525 0.0066 BFGS: 121 18:37:07 -147.064535 0.0022 BFGS: 122 18:37:07 -147.064535 0.0013 BFGS: 123 18:37:07 -147.064535 0.0007 BFGS: 124 18:37:07 -147.064535 0.0003 BFGS: 125 18:37:07 -147.064535 0.0001 BFGS: 126 18:37:07 -147.064535 0.0000 BFGS: 127 18:37:07 -147.064535 0.0000 BFGS: 128 18:37:07 -147.064535 0.0000 BFGS: 129 18:37:07 -147.064535 0.0000 BFGS: 130 18:37:07 -147.064535 0.0000 BFGS: 131 18:37:07 -147.064535 0.0000 BFGS: 132 18:37:07 -147.064535 0.0000 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