element(s): ['O', 'V'] AFLOW prototype label: A2B_tP6_136_f_a Parameter names: ['a', 'c/a', 'x2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.5143', '0.67108965', '0.29912182'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'V'] representative atom coordinates = [[0.29912182 0.29912182 0. ] [0. 0. 0. ]] spacegroup = 136 cell = [[4.5143, 0, 0], [0, 4.5143, 0], [0, 0, 3.0295]] ========================================= Step Time Energy fmax BFGS: 0 16:28:38 -44.268680 48.950619 BFGS: 1 16:28:38 -51.731041 43.671708 BFGS: 2 16:28:38 -55.761711 34.183086 BFGS: 3 16:28:38 -59.393490 28.796507 BFGS: 4 16:28:38 -62.217850 24.434050 BFGS: 5 16:28:38 -64.417631 20.850863 BFGS: 6 16:28:38 -66.136491 17.900549 BFGS: 7 16:28:38 -67.481038 15.444517 BFGS: 8 16:28:38 -68.543234 13.415710 BFGS: 9 16:28:38 -69.385491 11.708491 BFGS: 10 16:28:38 -70.063248 10.300338 BFGS: 11 16:28:38 -70.618297 9.119757 BFGS: 12 16:28:38 -71.083238 8.108338 BFGS: 13 16:28:38 -71.484284 7.244197 BFGS: 14 16:28:38 -71.841229 6.494644 BFGS: 15 16:28:39 -72.168974 5.831852 BFGS: 16 16:28:39 -72.478445 5.232386 BFGS: 17 16:28:39 -72.777402 4.676795 BFGS: 18 16:28:39 -73.071111 4.149205 BFGS: 19 16:28:39 -73.363791 3.673227 BFGS: 20 16:28:39 -73.656256 3.152112 BFGS: 21 16:28:39 -73.948156 2.627638 BFGS: 22 16:28:39 -74.239957 2.914047 BFGS: 23 16:28:39 -74.532744 3.546458 BFGS: 24 16:28:39 -74.825880 4.138939 BFGS: 25 16:28:39 -75.119270 4.720970 BFGS: 26 16:28:39 -75.412832 5.293283 BFGS: 27 16:28:39 -75.706730 5.856746 BFGS: 28 16:28:39 -76.001159 6.411946 BFGS: 29 16:28:39 -76.296564 6.958289 BFGS: 30 16:28:39 -76.592885 7.495884 BFGS: 31 16:28:39 -76.890829 8.059379 BFGS: 32 16:28:39 -77.191135 8.577038 BFGS: 33 16:28:39 -77.494546 9.098608 BFGS: 34 16:28:39 -77.802927 9.620942 BFGS: 35 16:28:39 -78.118632 10.146959 BFGS: 36 16:28:39 -78.444403 10.694313 BFGS: 37 16:28:39 -78.785154 11.223827 BFGS: 38 16:28:39 -79.143190 11.777425 BFGS: 39 16:28:39 -79.523513 12.345351 BFGS: 40 16:28:39 -79.932254 12.930715 BFGS: 41 16:28:39 -80.376988 13.536516 BFGS: 42 16:28:39 -80.867030 14.165167 BFGS: 43 16:28:39 -81.413667 14.817539 BFGS: 44 16:28:39 -82.030061 15.491039 BFGS: 45 16:28:39 -82.730108 16.175754 BFGS: 46 16:28:39 -83.524466 16.846864 BFGS: 47 16:28:40 -84.410456 17.449969 BFGS: 48 16:28:40 -85.347435 17.884855 BFGS: 49 16:28:40 -86.229868 17.995055 BFGS: 50 16:28:40 -86.923663 17.586831 BFGS: 51 16:28:40 -87.252213 16.502106 BFGS: 52 16:28:40 -87.375652 16.300867 BFGS: 53 16:28:40 -87.857238 15.976116 BFGS: 54 16:28:40 -88.376638 15.759276 BFGS: 55 16:28:40 -88.914104 15.573148 BFGS: 56 16:28:40 -89.450934 15.354526 BFGS: 57 16:28:40 -89.972253 15.060690 BFGS: 58 16:28:40 -90.466075 14.634589 BFGS: 59 16:28:40 -90.922576 14.042180 BFGS: 60 16:28:40 -91.332722 14.142291 BFGS: 61 16:28:40 -91.688388 14.367677 BFGS: 62 16:28:40 -91.984184 14.570763 BFGS: 63 16:28:40 -92.242503 14.732048 BFGS: 64 16:28:40 -92.658713 14.822072 BFGS: 65 16:28:40 -93.671753 14.895939 BFGS: 66 16:28:40 -94.476685 14.890766 BFGS: 67 16:28:40 -95.237769 14.829278 BFGS: 68 16:28:40 -95.980988 14.705302 BFGS: 69 16:28:40 -96.713963 14.530130 BFGS: 70 16:28:40 -97.438025 14.300412 BFGS: 71 16:28:40 -98.152196 14.011492 BFGS: 72 16:28:40 -98.854233 13.657725 BFGS: 73 16:28:40 -99.541057 13.232565 BFGS: 74 16:28:40 -100.210262 12.757884 BFGS: 75 16:28:40 -100.855771 12.167654 BFGS: 76 16:28:40 -101.473610 11.480656 BFGS: 77 16:28:40 -102.058084 10.686270 BFGS: 78 16:28:40 -102.603281 9.955588 BFGS: 79 16:28:40 -103.103302 9.082799 BFGS: 80 16:28:41 -103.547616 8.067160 BFGS: 81 16:28:41 -103.928225 6.860837 BFGS: 82 16:28:41 -104.234975 5.427618 BFGS: 83 16:28:41 -104.454516 3.734510 BFGS: 84 16:28:41 -104.572163 1.659156 BFGS: 85 16:28:41 -104.587185 0.279318 BFGS: 86 16:28:41 -104.587802 0.215423 BFGS: 87 16:28:41 -104.588348 0.021953 BFGS: 88 16:28:41 -104.588359 0.004700 BFGS: 89 16:28:41 -104.588359 0.000221 BFGS: 90 16:28:41 -104.588359 0.000013 BFGS: 91 16:28:41 -104.588359 0.000000 BFGS: 92 16:28:41 -104.588359 0.000000 Minimization converged after 92 steps. Maximum force component: 8.455720668040817e-09 eV/Angstrom Maximum stress component: 3.4201037293679003e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'V', 'V'] basis = [[3.81378458e-01 3.81378458e-01 4.53825373e-33] [6.18621542e-01 6.18621542e-01 0.00000000e+00] [1.18621542e-01 8.81378458e-01 5.00000000e-01] [8.81378458e-01 1.18621542e-01 5.00000000e-01] [0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01]] cellpar = Cell([[3.766425164887613, 1.2096708962513633e-35, -1.4631110178419285e-31], [2.1409222358833181e-35, 3.7664251648876266, -5.991349716127788e-17], [1.97977821102229e-32, -6.171656900745508e-17, 4.074018020518941]]) forces = [[-8.45572067e-09 -8.45572067e-09 1.34508134e-25] [ 8.45572067e-09 8.45572067e-09 -1.34506528e-25] [ 8.45572067e-09 -8.45572067e-09 1.34507331e-25] [-8.45572067e-09 8.45572067e-09 -1.34508938e-25] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [-1.91659239e-10 -1.91659239e-10 -3.42010373e-10 2.86087386e-26 6.42625801e-33 6.39723410e-49] energy per atom = -17.431393163215127 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0