element(s): ['B', 'C', 'N'] AFLOW prototype label: AB2C_oP4_25_a_bd_c Parameter names: ['a', 'b/a', 'c/a', 'z1', 'z2', 'z3', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.5389', '1.0103194', '1.4354642', '0.87658575', '0.13447184', '0.62003571', '0.3679067'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['B', 'C', 'C', 'N'] representative atom coordinates = [[0. 0. 0.87658575] [0. 0.5 0.13447184] [0.5 0.5 0.3679067 ] [0.5 0. 0.62003571]] spacegroup = 25 cell = [[2.5389, 0, 0], [0, 2.5651, 0], [0, 0, 3.6445]] ========================================= Step Time Energy fmax BFGS: 0 16:12:04 -66.257781 16.283781 BFGS: 1 16:12:04 -69.323553 14.643965 BFGS: 2 16:12:04 -71.475825 13.382770 BFGS: 3 16:12:04 -72.842789 9.907787 BFGS: 4 16:12:05 -73.768207 4.966404 BFGS: 5 16:12:05 -74.053922 4.247972 BFGS: 6 16:12:05 -73.911724 8.765896 BFGS: 7 16:12:05 -74.099782 3.743376 BFGS: 8 16:12:05 -74.145351 2.393068 BFGS: 9 16:12:05 -74.324816 4.219609 BFGS: 10 16:12:05 -74.646234 4.590436 BFGS: 11 16:12:05 -75.048983 6.568009 BFGS: 12 16:12:05 -75.501470 7.191431 BFGS: 13 16:12:05 -75.987370 12.037867 BFGS: 14 16:12:06 -76.766842 8.315347 BFGS: 15 16:12:06 -77.581991 12.129948 BFGS: 16 16:12:06 -78.301695 16.136439 BFGS: 17 16:12:06 -78.960419 19.805817 BFGS: 18 16:12:06 -79.587661 23.259879 BFGS: 19 16:12:06 -80.201431 26.627803 BFGS: 20 16:12:06 -80.808072 29.897220 BFGS: 21 16:12:07 -81.414323 33.021476 BFGS: 22 16:12:07 -82.021953 36.083534 BFGS: 23 16:12:07 -82.637665 39.882354 BFGS: 24 16:12:07 -83.377323 43.234336 BFGS: 25 16:12:07 -84.280591 45.755824 BFGS: 26 16:12:07 -85.407173 47.440265 BFGS: 27 16:12:07 -86.789213 48.465621 BFGS: 28 16:12:07 -88.423567 50.013294 BFGS: 29 16:12:07 -90.281709 51.113843 BFGS: 30 16:12:07 -92.294890 51.541892 BFGS: 31 16:12:07 -94.312003 50.820305 BFGS: 32 16:12:07 -96.360522 48.859921 BFGS: 33 16:12:08 -98.620147 46.497293 BFGS: 34 16:12:08 -100.835438 44.264033 BFGS: 35 16:12:08 -102.943315 39.268901 BFGS: 36 16:12:08 -104.664597 32.557986 BFGS: 37 16:12:08 -105.998319 22.978080 BFGS: 38 16:12:08 -107.316789 18.470865 BFGS: 39 16:12:08 -108.342765 15.990939 BFGS: 40 16:12:08 -109.052313 12.300739 BFGS: 41 16:12:08 -109.463454 24.102405 BFGS: 42 16:12:08 -109.730503 32.512783 BFGS: 43 16:12:09 -110.064097 35.752615 BFGS: 44 16:12:09 -110.471264 38.257348 BFGS: 45 16:12:09 -110.926802 38.825461 BFGS: 46 16:12:09 -111.454613 41.081536 BFGS: 47 16:12:09 -112.002938 43.556252 BFGS: 48 16:12:09 -112.679441 44.675338 BFGS: 49 16:12:09 -113.501194 45.004302 BFGS: 50 16:12:09 -114.498991 44.732868 BFGS: 51 16:12:09 -115.697897 44.051298 BFGS: 52 16:12:09 -117.119728 43.118465 BFGS: 53 16:12:10 -118.784687 42.080630 BFGS: 54 16:12:10 -120.708803 40.993073 BFGS: 55 16:12:10 -122.906483 39.893802 BFGS: 56 16:12:10 -125.380994 38.806141 BFGS: 57 16:12:10 -128.128303 37.767433 BFGS: 58 16:12:10 -131.121888 36.676865 BFGS: 59 16:12:10 -134.308876 35.520955 BFGS: 60 16:12:10 -137.599469 34.848306 BFGS: 61 16:12:11 -140.862094 34.618738 BFGS: 62 16:12:11 -143.962689 33.988668 BFGS: 63 16:12:11 -146.791703 31.145823 BFGS: 64 16:12:11 -149.115078 24.704273 BFGS: 65 16:12:11 -150.575220 12.108763 BFGS: 66 16:12:11 -150.784965 11.333430 BFGS: 67 16:12:11 -150.827263 8.907465 BFGS: 68 16:12:11 -150.875344 8.641616 BFGS: 69 16:12:11 -151.052857 10.504020 BFGS: 70 16:12:11 -151.335922 16.956001 BFGS: 71 16:12:11 -151.928462 26.641016 BFGS: 72 16:12:12 -153.064711 36.070559 BFGS: 73 16:12:12 -155.009047 42.562481 BFGS: 74 16:12:12 -157.910662 47.877901 BFGS: 75 16:12:12 -161.309426 50.217100 BFGS: 76 16:12:12 -164.814412 51.166367 BFGS: 77 16:12:12 -168.439442 50.832093 BFGS: 78 16:12:12 -171.977792 49.885548 BFGS: 79 16:12:12 -175.427701 48.139217 BFGS: 80 16:12:13 -178.508788 46.394280 BFGS: 81 16:12:13 -181.726176 42.355267 BFGS: 82 16:12:13 -184.105258 39.930115 BFGS: 83 16:12:13 -186.794795 31.900689 BFGS: 84 16:12:13 -188.347240 27.258043 BFGS: 85 16:12:14 -189.585075 16.702043 BFGS: 86 16:12:14 -189.891809 10.359794 BFGS: 87 16:12:14 -190.006384 8.992039 BFGS: 88 16:12:14 -190.376223 8.598920 BFGS: 89 16:12:14 -190.619678 5.158149 BFGS: 90 16:12:14 -190.651141 1.974409 BFGS: 91 16:12:14 -190.655804 0.246204 BFGS: 92 16:12:15 -190.655897 0.088425 BFGS: 93 16:12:15 -190.655906 0.007078 BFGS: 94 16:12:15 -190.655906 0.001430 BFGS: 95 16:12:15 -190.655906 0.000474 BFGS: 96 16:12:15 -190.655906 0.000023 BFGS: 97 16:12:16 -190.655906 0.000002 BFGS: 98 16:12:16 -190.655906 0.000000 BFGS: 99 16:12:16 -190.655906 0.000000 BFGS: 100 16:12:17 -190.655906 0.000000 Minimization converged after 100 steps. Maximum force component: 1.5901900862714743e-09 eV/Angstrom Maximum stress component: 4.6507800075291814e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['B', 'C', 'C', 'N'] basis = [[0. 0. 0.16548324] [0. 0.5 0.82487327] [0.5 0.5 0.34244996] [0.5 0. 0.66619353]] cellpar = Cell([1.5088381677186935, 2.442815792330061, 2.6032664130212466]) forces = [[ 0.00000000e+00 0.00000000e+00 1.59019009e-09] [ 0.00000000e+00 0.00000000e+00 -1.38272961e-09] [ 0.00000000e+00 0.00000000e+00 1.27196869e-09] [ 0.00000000e+00 0.00000000e+00 -1.47942284e-09]] stress = [ 1.05942896e-10 -4.65078001e-10 -3.00645442e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -47.66397653444599 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0