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 18:17:11 -44.268680 48.9506 BFGS: 1 18:17:11 -51.731041 43.6717 BFGS: 2 18:17:11 -55.761711 34.1831 BFGS: 3 18:17:11 -59.393490 28.7965 BFGS: 4 18:17:11 -62.217850 24.4341 BFGS: 5 18:17:11 -64.417631 20.8509 BFGS: 6 18:17:11 -66.136491 17.9005 BFGS: 7 18:17:11 -67.481038 15.4445 BFGS: 8 18:17:11 -68.543234 13.4157 BFGS: 9 18:17:11 -69.385491 11.7085 BFGS: 10 18:17:11 -70.063248 10.3003 BFGS: 11 18:17:11 -70.618297 9.1198 BFGS: 12 18:17:11 -71.083238 8.1083 BFGS: 13 18:17:11 -71.484284 7.2442 BFGS: 14 18:17:11 -71.841229 6.4946 BFGS: 15 18:17:11 -72.168974 5.8319 BFGS: 16 18:17:11 -72.478445 5.2324 BFGS: 17 18:17:11 -72.777402 4.6768 BFGS: 18 18:17:11 -73.071111 4.1492 BFGS: 19 18:17:11 -73.363791 3.6732 BFGS: 20 18:17:11 -73.656256 3.1521 BFGS: 21 18:17:11 -73.948156 2.6276 BFGS: 22 18:17:11 -74.239957 2.9140 BFGS: 23 18:17:11 -74.532744 3.5465 BFGS: 24 18:17:11 -74.825880 4.1389 BFGS: 25 18:17:11 -75.119270 4.7210 BFGS: 26 18:17:11 -75.412832 5.2933 BFGS: 27 18:17:11 -75.706730 5.8567 BFGS: 28 18:17:11 -76.001159 6.4119 BFGS: 29 18:17:11 -76.296564 6.9583 BFGS: 30 18:17:11 -76.592885 7.4959 BFGS: 31 18:17:11 -76.890829 8.0594 BFGS: 32 18:17:11 -77.191135 8.5770 BFGS: 33 18:17:11 -77.494546 9.0986 BFGS: 34 18:17:11 -77.802927 9.6209 BFGS: 35 18:17:11 -78.118632 10.1470 BFGS: 36 18:17:11 -78.444403 10.6943 BFGS: 37 18:17:11 -78.785154 11.2238 BFGS: 38 18:17:11 -79.143190 11.7774 BFGS: 39 18:17:11 -79.523513 12.3454 BFGS: 40 18:17:12 -79.932254 12.9307 BFGS: 41 18:17:12 -80.376988 13.5365 BFGS: 42 18:17:12 -80.867030 14.1652 BFGS: 43 18:17:12 -81.413667 14.8175 BFGS: 44 18:17:12 -82.030061 15.4910 BFGS: 45 18:17:12 -82.730108 16.1758 BFGS: 46 18:17:12 -83.524466 16.8469 BFGS: 47 18:17:12 -84.410456 17.4500 BFGS: 48 18:17:12 -85.347435 17.8849 BFGS: 49 18:17:12 -86.229868 17.9951 BFGS: 50 18:17:12 -86.923663 17.5868 BFGS: 51 18:17:12 -87.252213 16.5021 BFGS: 52 18:17:12 -87.375652 16.3009 BFGS: 53 18:17:12 -87.857238 15.9761 BFGS: 54 18:17:12 -88.376638 15.7593 BFGS: 55 18:17:12 -88.914104 15.5731 BFGS: 56 18:17:12 -89.450934 15.3545 BFGS: 57 18:17:12 -89.972253 15.0607 BFGS: 58 18:17:12 -90.466075 14.6346 BFGS: 59 18:17:12 -90.922576 14.0422 BFGS: 60 18:17:12 -91.332722 14.1423 BFGS: 61 18:17:12 -91.688388 14.3677 BFGS: 62 18:17:12 -91.984184 14.5708 BFGS: 63 18:17:12 -92.242503 14.7320 BFGS: 64 18:17:12 -92.658713 14.8221 BFGS: 65 18:17:12 -93.671753 14.8959 BFGS: 66 18:17:12 -94.476685 14.8908 BFGS: 67 18:17:12 -95.237769 14.8293 BFGS: 68 18:17:12 -95.980988 14.7053 BFGS: 69 18:17:12 -96.713963 14.5301 BFGS: 70 18:17:12 -97.438025 14.3004 BFGS: 71 18:17:12 -98.152196 14.0115 BFGS: 72 18:17:12 -98.854233 13.6577 BFGS: 73 18:17:12 -99.541057 13.2326 BFGS: 74 18:17:12 -100.210262 12.7579 BFGS: 75 18:17:12 -100.855771 12.1677 BFGS: 76 18:17:12 -101.473611 11.4807 BFGS: 77 18:17:12 -102.058084 10.6863 BFGS: 78 18:17:12 -102.603281 9.9556 BFGS: 79 18:17:12 -103.103302 9.0828 BFGS: 80 18:17:12 -103.547616 8.0672 BFGS: 81 18:17:12 -103.928225 6.8608 BFGS: 82 18:17:12 -104.234975 5.4276 BFGS: 83 18:17:12 -104.454516 3.7345 BFGS: 84 18:17:12 -104.572163 1.6592 BFGS: 85 18:17:12 -104.587185 0.2793 BFGS: 86 18:17:12 -104.587802 0.2154 BFGS: 87 18:17:12 -104.588348 0.0220 BFGS: 88 18:17:12 -104.588359 0.0047 BFGS: 89 18:17:12 -104.588359 0.0002 BFGS: 90 18:17:12 -104.588359 0.0000 BFGS: 91 18:17:12 -104.588359 0.0000 BFGS: 92 18:17:12 -104.588359 0.0000 Minimization converged after 92 steps. Maximum force component: 8.455664692664708e-09 eV/Angstrom Maximum stress component: 3.4196163695332236e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'V', 'V'] basis = [[3.81378458e-01 3.81378458e-01 0.00000000e+00] [6.18621542e-01 6.18621542e-01 4.53825373e-33] [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([[3.766425164887612, -4.6598656522519586e-35, 1.3650683745333447e-31], [-1.1700580124334132e-34, 3.766425164887627, -8.648317731809803e-17], [-5.295114666090968e-32, -5.969136145466713e-17, 4.074018020518945]]) forces = [[-8.45566469e-09 -8.45566469e-09 1.94155656e-25] [ 8.45566469e-09 8.45566469e-09 -1.94155656e-25] [ 8.45566469e-09 -8.45566469e-09 1.94155656e-25] [-8.45566469e-09 8.45566469e-09 -1.94155656e-25] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [-1.91662290e-10 -1.91662290e-10 -3.41961637e-10 4.11807773e-26 2.70907556e-42 -6.50809831e-58] energy per atom = -17.431393163215137 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0