element(s): ['Fe', 'O'] AFLOW prototype label: A3B4_oP28_57_de_cde Parameter names: ['a', 'b/a', 'c/a', 'x1', 'x2', 'y2', 'x3', 'y3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.9511', '3.3136119', '3.3872793', '0.74902933', '0.74815718', '0.37033396', '0.24782972', '0.21387772', '0.24909619', '0.11833693', '0.075820916', '0.25046931', '0.47887918', '0.11305171'] model name: Tersoff_LAMMPS_ByggmastarNagelAlbe_2019_FeO__MO_608695023236_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'Fe', 'O', 'O', 'O'] representative atom coordinates = [[0.74815718 0.37033396 0.25 ] [0.24909619 0.11833693 0.07582092] [0.74902933 0.25 0. ] [0.24782972 0.21387772 0.25 ] [0.25046931 0.47887918 0.11305171]] spacegroup = 57 cell = [[2.9511, 0, 0], [0, 9.7788, 0], [0, 0, 9.9962]] ========================================= Step Time Energy fmax BFGS: 0 10:09:23 -132.084999 0.775573 BFGS: 1 10:09:23 -132.167818 0.698448 BFGS: 2 10:09:25 -132.441112 0.365887 BFGS: 3 10:09:25 -132.548624 0.395414 BFGS: 4 10:09:25 -132.556552 0.391604 BFGS: 5 10:09:25 -132.594505 0.355919 BFGS: 6 10:09:25 -132.614410 0.312668 BFGS: 7 10:09:25 -132.620805 0.293470 BFGS: 8 10:09:25 -132.628975 0.273790 BFGS: 9 10:09:25 -132.641256 0.250183 BFGS: 10 10:09:25 -132.653834 0.232179 BFGS: 11 10:09:26 -132.666604 0.218164 BFGS: 12 10:09:26 -132.678725 0.207087 BFGS: 13 10:09:26 -132.689382 0.198099 BFGS: 14 10:09:26 -132.698551 0.190261 BFGS: 15 10:09:26 -132.707068 0.182674 BFGS: 16 10:09:26 -132.715787 0.174818 BFGS: 17 10:09:26 -132.725035 0.188359 BFGS: 18 10:09:26 -132.734751 0.207585 BFGS: 19 10:09:26 -132.744693 0.216703 BFGS: 20 10:09:26 -132.754549 0.217335 BFGS: 21 10:09:26 -132.764014 0.211090 BFGS: 22 10:09:26 -132.772848 0.199542 BFGS: 23 10:09:26 -132.780911 0.184158 BFGS: 24 10:09:26 -132.788169 0.174534 BFGS: 25 10:09:26 -132.794678 0.186338 BFGS: 26 10:09:26 -132.800550 0.197147 BFGS: 27 10:09:26 -132.805925 0.206987 BFGS: 28 10:09:26 -132.810943 0.215895 BFGS: 29 10:09:26 -132.815729 0.223911 BFGS: 30 10:09:26 -132.820384 0.231078 BFGS: 31 10:09:26 -132.824986 0.237438 BFGS: 32 10:09:26 -132.829593 0.243034 BFGS: 33 10:09:26 -132.834249 0.247900 BFGS: 34 10:09:26 -132.838984 0.252075 BFGS: 35 10:09:26 -132.843803 0.256185 BFGS: 36 10:09:26 -132.845809 0.260243 BFGS: 37 10:09:26 -132.840187 0.410512 BFGS: 38 10:09:26 -132.860088 0.245347 BFGS: 39 10:09:26 -132.874061 0.223720 BFGS: 40 10:09:26 -132.890351 0.196937 BFGS: 41 10:09:26 -132.905715 0.190072 BFGS: 42 10:09:26 -132.920661 0.200389 BFGS: 43 10:09:26 -132.935950 0.193060 BFGS: 44 10:09:26 -132.952037 0.183262 BFGS: 45 10:09:26 -132.967506 0.187714 BFGS: 46 10:09:26 -132.981357 0.185547 BFGS: 47 10:09:26 -132.993894 0.178173 BFGS: 48 10:09:26 -133.004500 0.167106 BFGS: 49 10:09:26 -133.014758 0.153307 BFGS: 50 10:09:26 -133.023977 0.137900 BFGS: 51 10:09:26 -133.032250 0.121655 BFGS: 52 10:09:26 -133.039673 0.105106 BFGS: 53 10:09:26 -133.046337 0.088665 BFGS: 54 10:09:26 -133.052335 0.089257 BFGS: 55 10:09:26 -133.057756 0.098126 BFGS: 56 10:09:26 -133.061634 0.049216 BFGS: 57 10:09:26 -133.062691 0.088829 BFGS: 58 10:09:26 -133.063511 0.056450 BFGS: 59 10:09:26 -133.064140 0.044089 BFGS: 60 10:09:26 -133.064393 0.043751 BFGS: 61 10:09:26 -133.064747 0.044315 BFGS: 62 10:09:26 -133.065056 0.044694 BFGS: 63 10:09:26 -133.065485 0.043458 BFGS: 64 10:09:26 -133.066032 0.038580 BFGS: 65 10:09:26 -133.066578 0.029384 BFGS: 66 10:09:26 -133.066880 0.029056 BFGS: 67 10:09:26 -133.066996 0.033700 BFGS: 68 10:09:26 -133.067075 0.035872 BFGS: 69 10:09:26 -133.067192 0.037320 BFGS: 70 10:09:26 -133.067358 0.037385 BFGS: 71 10:09:26 -133.067592 0.035488 BFGS: 72 10:09:27 -133.067936 0.032920 BFGS: 73 10:09:27 -133.068475 0.044807 BFGS: 74 10:09:27 -133.069181 0.045856 BFGS: 75 10:09:27 -133.069850 0.031301 BFGS: 76 10:09:27 -133.070318 0.024542 BFGS: 77 10:09:27 -133.070633 0.019741 BFGS: 78 10:09:27 -133.070816 0.016405 BFGS: 79 10:09:27 -133.071003 0.015949 BFGS: 80 10:09:27 -133.071110 0.007265 BFGS: 81 10:09:27 -133.071131 0.006959 BFGS: 82 10:09:27 -133.071157 0.006091 BFGS: 83 10:09:27 -133.071186 0.005902 BFGS: 84 10:09:27 -133.071221 0.005749 BFGS: 85 10:09:27 -133.071238 0.003426 BFGS: 86 10:09:27 -133.071243 0.003073 BFGS: 87 10:09:27 -133.071246 0.003060 BFGS: 88 10:09:27 -133.071251 0.003250 BFGS: 89 10:09:27 -133.071258 0.002887 BFGS: 90 10:09:27 -133.071263 0.001631 BFGS: 91 10:09:27 -133.071265 0.001294 BFGS: 92 10:09:27 -133.071265 0.001051 BFGS: 93 10:09:27 -133.071265 0.000775 BFGS: 94 10:09:27 -133.071265 0.000443 BFGS: 95 10:09:27 -133.071265 0.000339 BFGS: 96 10:09:27 -133.071265 0.000216 BFGS: 97 10:09:27 -133.071265 0.000173 BFGS: 98 10:09:27 -133.071265 0.000171 BFGS: 99 10:09:27 -133.071265 0.000221 BFGS: 100 10:09:27 -133.071266 0.000344 BFGS: 101 10:09:27 -133.071266 0.000453 BFGS: 102 10:09:27 -133.071266 0.000491 BFGS: 103 10:09:27 -133.071266 0.000455 BFGS: 104 10:09:27 -133.071266 0.000367 BFGS: 105 10:09:27 -133.071266 0.000233 BFGS: 106 10:09:27 -133.071266 0.000110 BFGS: 107 10:09:27 -133.071266 0.000037 BFGS: 108 10:09:27 -133.071266 0.000007 BFGS: 109 10:09:27 -133.071266 0.000001 BFGS: 110 10:09:27 -133.071266 0.000000 BFGS: 111 10:09:27 -133.071266 0.000000 Minimization converged after 111 steps. Maximum force component: 2.4010981154061435e-09 eV/Angstrom Maximum stress component: 7.042844028846483e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[7.50000002e-01 3.61034935e-01 2.50000000e-01] [2.49999998e-01 6.38965065e-01 7.50000000e-01] [2.49999998e-01 8.61034935e-01 2.50000000e-01] [7.50000002e-01 1.38965065e-01 7.50000000e-01] [2.49999999e-01 1.17028703e-01 6.97167523e-02] [7.50000001e-01 8.82971297e-01 5.69716752e-01] [7.50000001e-01 6.17028703e-01 4.30283248e-01] [2.49999999e-01 3.82971297e-01 9.30283248e-01] [7.50000001e-01 8.82971297e-01 9.30283248e-01] [2.49999999e-01 1.17028703e-01 4.30283248e-01] [2.49999999e-01 3.82971297e-01 5.69716752e-01] [7.50000001e-01 6.17028703e-01 6.97167523e-02] [7.49999999e-01 2.50000000e-01 2.10486985e-37] [2.50000001e-01 7.50000000e-01 5.00000000e-01] [2.50000001e-01 7.50000000e-01 0.00000000e+00] [7.49999999e-01 2.50000000e-01 5.00000000e-01] [2.50000001e-01 2.30091937e-01 2.50000000e-01] [7.49999999e-01 7.69908063e-01 7.50000000e-01] [7.49999999e-01 7.30091937e-01 2.50000000e-01] [2.50000001e-01 2.69908063e-01 7.50000000e-01] [2.50000001e-01 4.77742255e-01 1.24168093e-01] [7.49999999e-01 5.22257745e-01 6.24168093e-01] [7.49999999e-01 9.77742255e-01 3.75831907e-01] [2.50000001e-01 2.22577446e-02 8.75831907e-01] [7.49999999e-01 5.22257745e-01 8.75831907e-01] [2.50000001e-01 4.77742255e-01 3.75831907e-01] [2.50000001e-01 2.22577446e-02 6.24168093e-01] [7.49999999e-01 9.77742255e-01 1.24168093e-01]] cellpar = Cell([[3.008516803650541, 7.333119743476506e-38, 0.0], [1.3204863346481527e-35, 10.087084934775605, 0.0], [0.0, 0.0, 9.121809011552113]]) forces = [[-6.97883380e-10 -5.42596532e-10 1.68652465e-31] [ 6.97883380e-10 5.42596532e-10 -2.24869954e-31] [ 6.97883380e-10 -5.42596532e-10 1.12434977e-31] [-6.97883380e-10 5.42596532e-10 -2.24869954e-31] [ 1.26782248e-09 7.05674133e-11 -3.60640369e-10] [-1.26782248e-09 -7.05674133e-11 -3.60640369e-10] [-1.26782248e-09 7.05674133e-11 3.60640369e-10] [ 1.26782248e-09 -7.05674133e-11 3.60640369e-10] [-1.26782248e-09 -7.05674133e-11 3.60640369e-10] [ 1.26782248e-09 7.05674133e-11 3.60640369e-10] [ 1.26782248e-09 -7.05674133e-11 -3.60640369e-10] [-1.26782248e-09 7.05674133e-11 -3.60640369e-10] [ 5.98057255e-10 4.97331685e-31 0.00000000e+00] [-5.98057255e-10 -9.94663369e-31 5.62174884e-32] [-5.98057255e-10 4.35165224e-31 0.00000000e+00] [ 5.98057255e-10 6.06122991e-31 0.00000000e+00] [-2.40109812e-09 1.10520784e-09 -8.99479814e-31] [ 2.40109812e-09 -1.10520784e-09 0.00000000e+00] [ 2.40109812e-09 1.10520784e-09 0.00000000e+00] [-2.40109812e-09 -1.10520784e-09 0.00000000e+00] [-1.92460131e-09 8.26038227e-11 6.80450361e-10] [ 1.92460131e-09 -8.26038227e-11 6.80450361e-10] [ 1.92460131e-09 8.26038227e-11 -6.80450361e-10] [-1.92460131e-09 -8.26038227e-11 -6.80450361e-10] [ 1.92460131e-09 -8.26038227e-11 -6.80450361e-10] [-1.92460131e-09 8.26038227e-11 -6.80450361e-10] [-1.92460131e-09 -8.26038227e-11 6.80450361e-10] [ 1.92460131e-09 8.26038227e-11 6.80450361e-10]] stress = [7.04284403e-11 3.33083685e-11 4.18658261e-11 0.00000000e+00 0.00000000e+00 3.97974615e-46] energy per atom = -4.752545207609758 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A3B4_oP28_57_de_cde, while relaxed is A3B4_oC28_63_cf_acf. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.