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 14:11:51 -66.257781 16.2838 BFGS: 1 14:11:51 -69.323553 14.6440 BFGS: 2 14:11:51 -71.475825 13.3828 BFGS: 3 14:11:51 -72.842789 9.9078 BFGS: 4 14:11:51 -73.768207 4.9664 BFGS: 5 14:11:51 -74.053922 4.2480 BFGS: 6 14:11:51 -73.911724 8.7659 BFGS: 7 14:11:51 -74.099782 3.7434 BFGS: 8 14:11:51 -74.145351 2.3931 BFGS: 9 14:11:52 -74.324816 4.2196 BFGS: 10 14:11:52 -74.646234 4.5904 BFGS: 11 14:11:52 -75.048983 6.5680 BFGS: 12 14:11:52 -75.501470 7.1914 BFGS: 13 14:11:52 -75.987370 12.0379 BFGS: 14 14:11:52 -76.766842 8.3153 BFGS: 15 14:11:52 -77.581991 12.1299 BFGS: 16 14:11:52 -78.301695 16.1364 BFGS: 17 14:11:52 -78.960419 19.8058 BFGS: 18 14:11:53 -79.587661 23.2599 BFGS: 19 14:11:53 -80.201431 26.6278 BFGS: 20 14:11:53 -80.808072 29.8972 BFGS: 21 14:11:53 -81.414323 33.0215 BFGS: 22 14:11:53 -82.021953 36.0835 BFGS: 23 14:11:54 -82.637665 39.8824 BFGS: 24 14:11:54 -83.377323 43.2343 BFGS: 25 14:11:54 -84.280591 45.7558 BFGS: 26 14:11:54 -85.407173 47.4403 BFGS: 27 14:11:54 -86.789213 48.4656 BFGS: 28 14:11:54 -88.423567 50.0133 BFGS: 29 14:11:54 -90.281709 51.1138 BFGS: 30 14:11:54 -92.294890 51.5419 BFGS: 31 14:11:54 -94.312003 50.8203 BFGS: 32 14:11:55 -96.360522 48.8599 BFGS: 33 14:11:55 -98.620147 46.4973 BFGS: 34 14:11:55 -100.835438 44.2640 BFGS: 35 14:11:55 -102.943315 39.2689 BFGS: 36 14:11:55 -104.664597 32.5580 BFGS: 37 14:11:55 -105.998319 22.9781 BFGS: 38 14:11:56 -107.316789 18.4709 BFGS: 39 14:11:56 -108.342765 15.9909 BFGS: 40 14:11:57 -109.052313 12.3007 BFGS: 41 14:11:57 -109.463454 24.1024 BFGS: 42 14:11:57 -109.730503 32.5128 BFGS: 43 14:11:58 -110.064097 35.7526 BFGS: 44 14:11:58 -110.471264 38.2573 BFGS: 45 14:11:58 -110.926802 38.8255 BFGS: 46 14:11:58 -111.454613 41.0815 BFGS: 47 14:11:59 -112.002938 43.5563 BFGS: 48 14:11:59 -112.679441 44.6753 BFGS: 49 14:11:59 -113.501194 45.0043 BFGS: 50 14:12:00 -114.498991 44.7329 BFGS: 51 14:12:00 -115.697897 44.0513 BFGS: 52 14:12:00 -117.119728 43.1185 BFGS: 53 14:12:01 -118.784687 42.0806 BFGS: 54 14:12:01 -120.708803 40.9931 BFGS: 55 14:12:01 -122.906483 39.8938 BFGS: 56 14:12:01 -125.380994 38.8061 BFGS: 57 14:12:02 -128.128303 37.7674 BFGS: 58 14:12:02 -131.121888 36.6769 BFGS: 59 14:12:02 -134.308876 35.5210 BFGS: 60 14:12:02 -137.599469 34.8483 BFGS: 61 14:12:02 -140.862094 34.6187 BFGS: 62 14:12:03 -143.962689 33.9887 BFGS: 63 14:12:03 -146.791703 31.1458 BFGS: 64 14:12:03 -149.115078 24.7043 BFGS: 65 14:12:03 -150.575220 12.1088 BFGS: 66 14:12:04 -150.784965 11.3334 BFGS: 67 14:12:04 -150.827263 8.9075 BFGS: 68 14:12:04 -150.875344 8.6416 BFGS: 69 14:12:04 -151.052857 10.5040 BFGS: 70 14:12:05 -151.335922 16.9560 BFGS: 71 14:12:05 -151.928462 26.6410 BFGS: 72 14:12:05 -153.064711 36.0706 BFGS: 73 14:12:05 -155.009047 42.5625 BFGS: 74 14:12:06 -157.910662 47.8779 BFGS: 75 14:12:06 -161.309426 50.2171 BFGS: 76 14:12:06 -164.814412 51.1664 BFGS: 77 14:12:07 -168.439442 50.8321 BFGS: 78 14:12:07 -171.977792 49.8855 BFGS: 79 14:12:07 -175.427701 48.1392 BFGS: 80 14:12:07 -178.508788 46.3943 BFGS: 81 14:12:08 -181.726176 42.3553 BFGS: 82 14:12:08 -184.105258 39.9301 BFGS: 83 14:12:08 -186.794795 31.9007 BFGS: 84 14:12:08 -188.347240 27.2580 BFGS: 85 14:12:09 -189.585075 16.7020 BFGS: 86 14:12:09 -189.891809 10.3598 BFGS: 87 14:12:09 -190.006384 8.9920 BFGS: 88 14:12:10 -190.376223 8.5989 BFGS: 89 14:12:10 -190.619678 5.1581 BFGS: 90 14:12:10 -190.651141 1.9744 BFGS: 91 14:12:11 -190.655804 0.2462 BFGS: 92 14:12:11 -190.655897 0.0884 BFGS: 93 14:12:11 -190.655906 0.0071 BFGS: 94 14:12:12 -190.655906 0.0014 BFGS: 95 14:12:12 -190.655906 0.0005 BFGS: 96 14:12:12 -190.655906 0.0000 BFGS: 97 14:12:13 -190.655906 0.0000 BFGS: 98 14:12:13 -190.655906 0.0000 BFGS: 99 14:12:13 -190.655906 0.0000 BFGS: 100 14:12:13 -190.655906 0.0000 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