element(s): ['C', 'O'] AFLOW prototype label: AB2_oP12_60_c_d Parameter names: ['a', 'b/a', 'c/a', 'y1', 'x2', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.9642', '1.5180694', '1.1296281', '0.63983304', '0.80979743', '0.63943752', '0.37488691'] model name: Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'O'] representative atom coordinates = [[0. 0.63983304 0.25 ] [0.80979743 0.63943752 0.37488691]] spacegroup = 60 cell = [[4.9642, 0, 0], [0, 7.536, 0], [0, 0, 5.6077]] ========================================= Step Time Energy fmax BFGS: 0 13:26:13 -58.977515 27.713980 BFGS: 1 13:26:13 -68.656538 12.852055 BFGS: 2 13:26:13 -70.116128 3.571564 BFGS: 3 13:26:13 -70.153876 2.219036 BFGS: 4 13:26:13 -70.190833 0.194412 BFGS: 5 13:26:13 -70.191579 0.149447 BFGS: 6 13:26:13 -70.194311 0.355628 BFGS: 7 13:26:13 -70.200906 0.808250 BFGS: 8 13:26:13 -70.209419 1.084505 BFGS: 9 13:26:13 -70.218388 1.197104 BFGS: 10 13:26:13 -70.227542 1.206721 BFGS: 11 13:26:13 -70.228911 1.143610 BFGS: 12 13:26:13 -70.237360 0.982287 BFGS: 13 13:26:13 -70.244596 0.825389 BFGS: 14 13:26:13 -70.250696 0.671860 BFGS: 15 13:26:13 -70.255719 0.522024 BFGS: 16 13:26:13 -70.259725 0.377349 BFGS: 17 13:26:13 -70.262781 0.240236 BFGS: 18 13:26:13 -70.264972 0.114573 BFGS: 19 13:26:13 -70.266401 0.051321 BFGS: 20 13:26:13 -70.267206 0.096107 BFGS: 21 13:26:13 -70.267590 0.140447 BFGS: 22 13:26:13 -70.267898 0.130039 BFGS: 23 13:26:13 -70.268781 0.056607 BFGS: 24 13:26:13 -70.270097 0.085042 BFGS: 25 13:26:13 -70.272030 0.233817 BFGS: 26 13:26:13 -70.274522 0.377494 BFGS: 27 13:26:13 -70.277289 0.489200 BFGS: 28 13:26:13 -70.279747 0.554176 BFGS: 29 13:26:13 -70.283990 0.702960 BFGS: 30 13:26:13 -70.286520 0.662491 BFGS: 31 13:26:13 -70.288893 0.520562 BFGS: 32 13:26:13 -70.291677 0.357802 BFGS: 33 13:26:13 -70.293996 0.238405 BFGS: 34 13:26:13 -70.295265 0.038913 BFGS: 35 13:26:13 -70.295632 0.093194 BFGS: 36 13:26:13 -70.295774 0.093250 BFGS: 37 13:26:13 -70.295831 0.051537 BFGS: 38 13:26:13 -70.296014 0.047458 BFGS: 39 13:26:13 -70.296244 0.107334 BFGS: 40 13:26:13 -70.296837 0.168220 BFGS: 41 13:26:13 -70.298006 0.200386 BFGS: 42 13:26:14 -70.299492 0.228181 BFGS: 43 13:26:14 -70.301247 0.282307 BFGS: 44 13:26:14 -70.302773 0.292034 BFGS: 45 13:26:14 -70.304167 0.280524 BFGS: 46 13:26:14 -70.305450 0.263880 BFGS: 47 13:26:14 -70.306626 0.245803 BFGS: 48 13:26:14 -70.307701 0.228806 BFGS: 49 13:26:14 -70.308681 0.211765 BFGS: 50 13:26:14 -70.309528 0.195811 BFGS: 51 13:26:14 -70.310410 0.217879 BFGS: 52 13:26:14 -70.311119 0.138949 BFGS: 53 13:26:14 -70.311721 0.209388 BFGS: 54 13:26:14 -70.312299 0.187143 BFGS: 55 13:26:14 -70.312808 0.133281 BFGS: 56 13:26:14 -70.313344 0.160221 BFGS: 57 13:26:14 -70.314007 0.082185 BFGS: 58 13:26:14 -70.314714 0.121350 BFGS: 59 13:26:14 -70.315642 0.050788 BFGS: 60 13:26:14 -70.316082 0.081186 BFGS: 61 13:26:14 -70.316483 0.141529 BFGS: 62 13:26:14 -70.316643 0.104688 BFGS: 63 13:26:14 -70.317249 0.037981 BFGS: 64 13:26:14 -70.318074 0.051016 BFGS: 65 13:26:14 -70.319154 0.065974 BFGS: 66 13:26:14 -70.320436 0.060396 BFGS: 67 13:26:14 -70.321854 0.046277 BFGS: 68 13:26:14 -70.323366 0.038381 BFGS: 69 13:26:14 -70.324957 0.048057 BFGS: 70 13:26:14 -70.326630 0.069191 BFGS: 71 13:26:14 -70.328395 0.093323 BFGS: 72 13:26:14 -70.330275 0.115832 BFGS: 73 13:26:14 -70.332299 0.132129 BFGS: 74 13:26:14 -70.334503 0.135252 BFGS: 75 13:26:14 -70.336892 0.114901 BFGS: 76 13:26:14 -70.339367 0.063932 BFGS: 77 13:26:14 -70.341643 0.038352 BFGS: 78 13:26:14 -70.343494 0.092101 BFGS: 79 13:26:14 -70.344993 0.128986 BFGS: 80 13:26:14 -70.346296 0.156217 BFGS: 81 13:26:14 -70.347474 0.176329 BFGS: 82 13:26:14 -70.348628 0.188336 BFGS: 83 13:26:14 -70.349910 0.189107 BFGS: 84 13:26:14 -70.350844 0.096729 BFGS: 85 13:26:14 -70.352182 0.217141 BFGS: 86 13:26:14 -70.353321 0.056452 BFGS: 87 13:26:14 -70.353692 0.035023 BFGS: 88 13:26:14 -70.353718 0.009378 BFGS: 89 13:26:14 -70.353723 0.007440 BFGS: 90 13:26:14 -70.353725 0.008107 BFGS: 91 13:26:14 -70.353727 0.007522 BFGS: 92 13:26:14 -70.353733 0.006717 BFGS: 93 13:26:14 -70.353748 0.005203 BFGS: 94 13:26:14 -70.353782 0.011036 BFGS: 95 13:26:14 -70.353855 0.022594 BFGS: 96 13:26:14 -70.353978 0.036731 BFGS: 97 13:26:14 -70.354112 0.044362 BFGS: 98 13:26:14 -70.354185 0.048983 BFGS: 99 13:26:14 -70.354214 0.053288 BFGS: 100 13:26:14 -70.354249 0.053882 BFGS: 101 13:26:14 -70.354321 0.051395 BFGS: 102 13:26:14 -70.354459 0.047599 BFGS: 103 13:26:14 -70.354661 0.056912 BFGS: 104 13:26:14 -70.354848 0.044410 BFGS: 105 13:26:14 -70.354936 0.034264 BFGS: 106 13:26:14 -70.354961 0.007527 BFGS: 107 13:26:14 -70.354954 0.029702 BFGS: 108 13:26:14 -70.354964 0.004706 BFGS: 109 13:26:14 -70.354964 0.001125 BFGS: 110 13:26:14 -70.354964 0.000033 BFGS: 111 13:26:15 -70.354964 0.000009 BFGS: 112 13:26:15 -70.354964 0.000005 BFGS: 113 13:26:15 -70.354964 0.000001 BFGS: 114 13:26:15 -70.354964 0.000000 BFGS: 115 13:26:15 -70.354964 0.000000 BFGS: 116 13:26:15 -70.354964 0.000000 Minimization converged after 116 steps. Maximum force component: 1.5049421789913442e-09 eV/Angstrom Maximum stress component: 2.8833463585712198e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.00000000e+00 6.54244904e-01 2.50000000e-01] [5.00000000e-01 8.45755096e-01 7.50000000e-01] [4.42540686e-33 3.45755096e-01 7.50000000e-01] [5.00000000e-01 1.54244904e-01 2.50000000e-01] [8.00207360e-01 6.54096364e-01 3.60745810e-01] [6.99792640e-01 8.45903636e-01 8.60745810e-01] [1.99792640e-01 6.54096364e-01 1.39254190e-01] [3.00207360e-01 8.45903636e-01 6.39254190e-01] [1.99792640e-01 3.45903636e-01 6.39254190e-01] [3.00207360e-01 1.54096364e-01 1.39254190e-01] [8.00207360e-01 3.45903636e-01 8.60745810e-01] [6.99792640e-01 1.54096364e-01 3.60745810e-01]] cellpar = Cell([[5.149411164536062, 2.9185105532058466e-35, 0.0], [-1.1923659893585921e-34, 6.616718621020904, 0.0], [0.0, 0.0, 6.672349088475266]]) forces = [[-2.71198153e-44 1.50494218e-09 0.00000000e+00] [ 2.71198153e-44 -1.50494218e-09 -5.26355534e-30] [-1.21865075e-29 -1.50494218e-09 -2.63177767e-30] [-2.71198153e-44 1.50494218e-09 1.05271107e-29] [-8.45011771e-10 -7.42420009e-10 5.70420991e-10] [ 8.45011771e-10 7.42420009e-10 5.70420991e-10] [ 8.45011771e-10 -7.42420009e-10 -5.70420991e-10] [-8.45011771e-10 7.42420009e-10 -5.70420991e-10] [ 8.45011771e-10 7.42420009e-10 -5.70420991e-10] [-8.45011771e-10 -7.42420009e-10 -5.70420991e-10] [-8.45011771e-10 7.42420009e-10 5.70420991e-10] [ 8.45011771e-10 -7.42420009e-10 5.70420991e-10]] stress = [-2.88334636e-11 1.46926342e-13 -1.43585351e-11 0.00000000e+00 0.00000000e+00 1.80879866e-34] energy per atom = -5.770527821260597 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0