element(s): ['B'] AFLOW prototype label: A_tP48_134_2m2n Parameter names: ['a', 'c/a', 'x1', 'z1', 'x2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.6368', '0.58008753', '0.62458439', '0.13261251', '0.49453239', '0.66973562', '0.57898652', '0.83369612', '0.65429097', '0.47700353', '0.83295245', '0.34095524'] model name: Tersoff_LAMMPS_DawLawsonBauschlicher_2011_HfB__MO_328263916986_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['B', 'B', 'B', 'B'] representative atom coordinates = [[0.87458439 0.87458439 0.38261251] [0.74453239 0.74453239 0.91973562] [0.32898652 0.08369612 0.40429097] [0.22700353 0.08295245 0.09095524]] spacegroup = 134 cell = [[8.6368, 0, 0], [0, 8.6368, 0], [0, 0, 5.0101]] ========================================= Step Time Energy fmax BFGS: 0 17:43:36 -250.474379 1.1249 BFGS: 1 17:43:37 -250.867256 1.1672 BFGS: 2 17:43:37 -251.066222 1.2180 BFGS: 3 17:43:37 -251.173632 1.2023 BFGS: 4 17:43:37 -251.297349 1.1594 BFGS: 5 17:43:37 -251.400780 1.1108 BFGS: 6 17:43:37 -251.492859 1.0630 BFGS: 7 17:43:37 -251.579503 1.0172 BFGS: 8 17:43:38 -251.663769 0.9737 BFGS: 9 17:43:38 -251.747027 0.9321 BFGS: 10 17:43:38 -251.829816 0.8922 BFGS: 11 17:43:38 -251.912270 0.8537 BFGS: 12 17:43:38 -251.994329 0.8165 BFGS: 13 17:43:38 -252.075834 0.7804 BFGS: 14 17:43:38 -252.156571 0.7453 BFGS: 15 17:43:38 -252.236302 0.7110 BFGS: 16 17:43:38 -252.314776 0.6776 BFGS: 17 17:43:39 -252.391739 0.6450 BFGS: 18 17:43:39 -252.466943 0.6130 BFGS: 19 17:43:39 -252.540144 0.5817 BFGS: 20 17:43:39 -252.611114 0.5510 BFGS: 21 17:43:39 -252.679637 0.5209 BFGS: 22 17:43:39 -252.745515 0.4914 BFGS: 23 17:43:39 -252.808563 0.4623 BFGS: 24 17:43:39 -252.868617 0.4338 BFGS: 25 17:43:39 -252.925530 0.4058 BFGS: 26 17:43:40 -252.979171 0.3838 BFGS: 27 17:43:40 -253.029424 0.3610 BFGS: 28 17:43:40 -253.076193 0.3373 BFGS: 29 17:43:40 -253.119393 0.3126 BFGS: 30 17:43:40 -253.158955 0.2872 BFGS: 31 17:43:40 -253.194820 0.2612 BFGS: 32 17:43:40 -253.226945 0.2345 BFGS: 33 17:43:41 -253.255305 0.2073 BFGS: 34 17:43:41 -253.279971 0.1794 BFGS: 35 17:43:41 -253.301133 0.1569 BFGS: 36 17:43:41 -253.319018 0.1377 BFGS: 37 17:43:41 -253.333876 0.1195 BFGS: 38 17:43:42 -253.345977 0.1225 BFGS: 39 17:43:42 -253.355614 0.1303 BFGS: 40 17:43:42 -253.363117 0.1341 BFGS: 41 17:43:42 -253.368868 0.1335 BFGS: 42 17:43:42 -253.373328 0.1278 BFGS: 43 17:43:42 -253.377064 0.1157 BFGS: 44 17:43:42 -253.380735 0.0954 BFGS: 45 17:43:42 -253.384987 0.0786 BFGS: 46 17:43:43 -253.389959 0.0687 BFGS: 47 17:43:43 -253.392754 0.0441 BFGS: 48 17:43:43 -253.393904 0.0222 BFGS: 49 17:43:43 -253.394199 0.0194 BFGS: 50 17:43:43 -253.394475 0.0186 BFGS: 51 17:43:43 -253.394838 0.0186 BFGS: 52 17:43:43 -253.395280 0.0270 BFGS: 53 17:43:44 -253.395837 0.0329 BFGS: 54 17:43:44 -253.396770 0.0351 BFGS: 55 17:43:44 -253.398629 0.0360 BFGS: 56 17:43:44 -253.402082 0.0442 BFGS: 57 17:43:44 -253.407391 0.0583 BFGS: 58 17:43:44 -253.411932 0.0563 BFGS: 59 17:43:44 -253.415585 0.0514 BFGS: 60 17:43:44 -253.418202 0.0466 BFGS: 61 17:43:44 -253.419885 0.0366 BFGS: 62 17:43:44 -253.420617 0.0352 BFGS: 63 17:43:44 -253.420921 0.0361 BFGS: 64 17:43:44 -253.421122 0.0380 BFGS: 65 17:43:44 -253.421227 0.0392 BFGS: 66 17:43:44 -253.421409 0.0407 BFGS: 67 17:43:45 -253.421822 0.0429 BFGS: 68 17:43:45 -253.422937 0.0467 BFGS: 69 17:43:45 -253.425552 0.0532 BFGS: 70 17:43:45 -253.428444 0.0644 BFGS: 71 17:43:45 -253.431302 0.0718 BFGS: 72 17:43:45 -253.434197 0.0777 BFGS: 73 17:43:46 -253.437131 0.0825 BFGS: 74 17:43:46 -253.440099 0.0868 BFGS: 75 17:43:46 -253.443093 0.0906 BFGS: 76 17:43:46 -253.446110 0.0941 BFGS: 77 17:43:46 -253.449146 0.0973 BFGS: 78 17:43:46 -253.452197 0.1021 BFGS: 79 17:43:46 -253.455263 0.1066 BFGS: 80 17:43:46 -253.458342 0.1110 BFGS: 81 17:43:46 -253.461432 0.1151 BFGS: 82 17:43:46 -253.464533 0.1190 BFGS: 83 17:43:46 -253.467645 0.1228 BFGS: 84 17:43:46 -253.470767 0.1263 BFGS: 85 17:43:46 -253.473898 0.1297 BFGS: 86 17:43:46 -253.477039 0.1329 BFGS: 87 17:43:47 -253.480191 0.1360 BFGS: 88 17:43:47 -253.483351 0.1389 BFGS: 89 17:43:47 -253.486525 0.1416 BFGS: 90 17:43:47 -253.489702 0.1443 BFGS: 91 17:43:47 -253.492905 0.1467 BFGS: 92 17:43:47 -253.496080 0.1491 BFGS: 93 17:43:47 -253.499326 0.1511 BFGS: 94 17:43:47 -253.502490 0.1534 BFGS: 95 17:43:47 -253.505718 0.1552 BFGS: 96 17:43:47 -253.508927 0.1571 BFGS: 97 17:43:47 -253.512163 0.1587 BFGS: 98 17:43:47 -253.515407 0.1602 BFGS: 99 17:43:47 -253.518668 0.1616 BFGS: 100 17:43:47 -253.521942 0.1629 BFGS: 101 17:43:47 -253.525232 0.1640 BFGS: 102 17:43:48 -253.528535 0.1649 BFGS: 103 17:43:48 -253.531854 0.1658 BFGS: 104 17:43:48 -253.535187 0.1665 BFGS: 105 17:43:48 -253.538535 0.1670 BFGS: 106 17:43:48 -253.541897 0.1675 BFGS: 107 17:43:48 -253.545273 0.1678 BFGS: 108 17:43:48 -253.548663 0.1680 BFGS: 109 17:43:48 -253.552067 0.1680 BFGS: 110 17:43:48 -253.555483 0.1679 BFGS: 111 17:43:48 -253.558912 0.1677 BFGS: 112 17:43:49 -253.562353 0.1674 BFGS: 113 17:43:49 -253.565806 0.1669 BFGS: 114 17:43:49 -253.569268 0.1664 BFGS: 115 17:43:49 -253.572740 0.1657 BFGS: 116 17:43:49 -253.572099 0.1945 BFGS: 117 17:43:49 -253.577199 0.1491 BFGS: 118 17:43:49 -253.584279 0.1268 BFGS: 119 17:43:49 -253.588419 0.1125 BFGS: 120 17:43:49 -253.593769 0.0942 BFGS: 121 17:43:49 -253.597005 0.0811 BFGS: 122 17:43:49 -253.600827 0.0672 BFGS: 123 17:43:49 -253.603261 0.0333 BFGS: 124 17:43:49 -253.604426 0.0262 BFGS: 125 17:43:49 -253.604883 0.0177 BFGS: 126 17:43:50 -253.605037 0.0089 BFGS: 127 17:43:50 -253.605107 0.0048 BFGS: 128 17:43:50 -253.605118 0.0026 BFGS: 129 17:43:50 -253.605122 0.0018 BFGS: 130 17:43:50 -253.605123 0.0013 BFGS: 131 17:43:50 -253.605123 0.0004 BFGS: 132 17:43:50 -253.605123 0.0002 BFGS: 133 17:43:50 -253.605123 0.0001 BFGS: 134 17:43:50 -253.605123 0.0001 BFGS: 135 17:43:50 -253.605123 0.0000 BFGS: 136 17:43:50 -253.605123 0.0000 BFGS: 137 17:43:50 -253.605123 0.0000 BFGS: 138 17:43:50 -253.605123 0.0000 BFGS: 139 17:43:50 -253.605123 0.0000 BFGS: 140 17:43:50 -253.605123 0.0000 BFGS: 141 17:43:50 -253.605123 0.0000 BFGS: 142 17:43:50 -253.605123 0.0000 Minimization converged after 142 steps. Maximum force component: 4.823303938542023e-09 eV/Angstrom Maximum stress component: 1.742827287270767e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B'] basis = [[0.8810364 0.8810364 0.32437948] [0.1189636 0.1189636 0.32437948] [0.6189636 0.3810364 0.82437948] [0.3810364 0.6189636 0.82437948] [0.1189636 0.8810364 0.67562052] [0.8810364 0.1189636 0.67562052] [0.3810364 0.3810364 0.17562052] [0.6189636 0.6189636 0.17562052] [0.71563959 0.71563959 0.91182354] [0.28436041 0.28436041 0.91182354] [0.78436041 0.21563959 0.41182354] [0.21563959 0.78436041 0.41182354] [0.28436041 0.71563959 0.08817646] [0.71563959 0.28436041 0.08817646] [0.21563959 0.21563959 0.58817646] [0.78436041 0.78436041 0.58817646] [0.31546856 0.07888891 0.37989019] [0.68453144 0.92111109 0.37989019] [0.42111109 0.81546856 0.87989019] [0.57888891 0.18453144 0.87989019] [0.68453144 0.07888891 0.62010981] [0.31546856 0.92111109 0.62010981] [0.57888891 0.81546856 0.12010981] [0.42111109 0.18453144 0.12010981] [0.18453144 0.42111109 0.12010981] [0.81546856 0.57888891 0.12010981] [0.07888891 0.68453144 0.62010981] [0.92111109 0.31546856 0.62010981] [0.81546856 0.42111109 0.87989019] [0.18453144 0.57888891 0.87989019] [0.92111109 0.68453144 0.37989019] [0.07888891 0.31546856 0.37989019] [0.24222343 0.09861657 0.0403189 ] [0.75777657 0.90138343 0.0403189 ] [0.40138343 0.74222343 0.5403189 ] [0.59861657 0.25777657 0.5403189 ] [0.75777657 0.09861657 0.9596811 ] [0.24222343 0.90138343 0.9596811 ] [0.59861657 0.74222343 0.4596811 ] [0.40138343 0.25777657 0.4596811 ] [0.25777657 0.40138343 0.4596811 ] [0.74222343 0.59861657 0.4596811 ] [0.09861657 0.75777657 0.9596811 ] [0.90138343 0.24222343 0.9596811 ] [0.74222343 0.40138343 0.5403189 ] [0.25777657 0.59861657 0.5403189 ] [0.90138343 0.75777657 0.0403189 ] [0.09861657 0.24222343 0.0403189 ]] cellpar = Cell([[8.96814084907038, -8.406109033560538e-37, -6.551266384348653e-41], [-8.460972329231838e-37, 8.968140849070377, 2.658508680023397e-20], [1.0193045897118285e-39, 1.5480278837694732e-20, 4.988012494731739]]) forces = [[ 3.09836779e-09 3.09836779e-09 -1.18641777e-09] [-3.09836779e-09 -3.09836779e-09 -1.18641777e-09] [-3.09836779e-09 3.09836779e-09 -1.18641777e-09] [ 3.09836779e-09 -3.09836779e-09 -1.18641777e-09] [-3.09836779e-09 3.09836779e-09 1.18641777e-09] [ 3.09836779e-09 -3.09836779e-09 1.18641777e-09] [ 3.09836779e-09 3.09836779e-09 1.18641777e-09] [-3.09836779e-09 -3.09836779e-09 1.18641777e-09] [ 2.56771771e-09 2.56771771e-09 -4.82330394e-09] [-2.56771771e-09 -2.56771771e-09 -4.82330394e-09] [-2.56771771e-09 2.56771771e-09 -4.82330394e-09] [ 2.56771771e-09 -2.56771771e-09 -4.82330394e-09] [-2.56771771e-09 2.56771771e-09 4.82330394e-09] [ 2.56771771e-09 -2.56771771e-09 4.82330394e-09] [ 2.56771771e-09 2.56771771e-09 4.82330394e-09] [-2.56771771e-09 -2.56771771e-09 4.82330394e-09] [ 2.00396934e-09 -1.06617602e-09 -1.73766910e-09] [-2.00396934e-09 1.06617602e-09 -1.73766910e-09] [ 1.06617602e-09 2.00396934e-09 -1.73766910e-09] [-1.06617602e-09 -2.00396934e-09 -1.73766910e-09] [-2.00396934e-09 -1.06617602e-09 1.73766910e-09] [ 2.00396934e-09 1.06617602e-09 1.73766910e-09] [-1.06617602e-09 2.00396934e-09 1.73766910e-09] [ 1.06617602e-09 -2.00396934e-09 1.73766910e-09] [-2.00396934e-09 1.06617602e-09 1.73766910e-09] [ 2.00396934e-09 -1.06617602e-09 1.73766910e-09] [-1.06617602e-09 -2.00396934e-09 1.73766910e-09] [ 1.06617602e-09 2.00396934e-09 1.73766910e-09] [ 2.00396934e-09 1.06617602e-09 -1.73766910e-09] [-2.00396934e-09 -1.06617602e-09 -1.73766910e-09] [ 1.06617602e-09 -2.00396934e-09 -1.73766910e-09] [-1.06617602e-09 2.00396934e-09 -1.73766910e-09] [ 8.69361529e-10 -2.93383063e-09 7.83129227e-10] [-8.69361529e-10 2.93383063e-09 7.83129227e-10] [ 2.93383063e-09 8.69361529e-10 7.83129227e-10] [-2.93383063e-09 -8.69361529e-10 7.83129227e-10] [-8.69361529e-10 -2.93383063e-09 -7.83129227e-10] [ 8.69361529e-10 2.93383063e-09 -7.83129227e-10] [-2.93383063e-09 8.69361529e-10 -7.83129227e-10] [ 2.93383063e-09 -8.69361529e-10 -7.83129227e-10] [-8.69361529e-10 2.93383063e-09 -7.83129227e-10] [ 8.69361529e-10 -2.93383063e-09 -7.83129227e-10] [-2.93383063e-09 -8.69361529e-10 -7.83129227e-10] [ 2.93383063e-09 8.69361529e-10 -7.83129227e-10] [ 8.69361529e-10 2.93383063e-09 7.83129227e-10] [-8.69361529e-10 -2.93383063e-09 7.83129227e-10] [ 2.93383063e-09 -8.69361529e-10 7.83129227e-10] [-2.93383063e-09 8.69361529e-10 7.83129227e-10]] stress = [-1.74282729e-10 -1.74282729e-10 -1.05080646e-10 -1.58415667e-30 -5.51087426e-34 -8.30798868e-54] energy per atom = -5.283440068598356 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0