element(s): ['B', 'N'] AFLOW prototype label: AB_mC16_9_2a_2a Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'y1', 'z1', 'x2', 'y2', '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: ['3.2838', '2.8721603', '1.8649431', '136.8992', '0.49953374', '0.68410777', '0.99985522', '0.86300444', '0.55621542', '0.491823', '0.42266774', '0.5537845', '0.84067158', '0.76743865', '0.68400723', '0.32132022'] model name: Sim_LAMMPS_ExTeP_LosKroesAlbe_2017_BN__SM_692329995993_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['B', 'B', 'N', 'N'] representative atom coordinates = [[0.99953374 0.18410777 0.99985522] [0.36300444 0.05621542 0.491823 ] [0.92266774 0.0537845 0.84067158] [0.26743865 0.18400723 0.32132022]] spacegroup = 9 cell = [[3.2838, 0, 0], [0, 9.4316, 0], [-4.471528372056, 0, 4.1844993521206]] ========================================= Step Time Energy fmax BFGS: 0 16:08:03 -106.295280 1.6267 BFGS: 1 16:08:03 -106.401435 0.8383 BFGS: 2 16:08:03 -106.436658 0.4153 BFGS: 3 16:08:03 -106.462812 0.4069 BFGS: 4 16:08:03 -106.474963 0.3775 BFGS: 5 16:08:03 -106.489980 0.3470 BFGS: 6 16:08:03 -106.504699 0.2828 BFGS: 7 16:08:03 -106.517546 0.2033 BFGS: 8 16:08:03 -106.526020 0.1478 BFGS: 9 16:08:03 -106.531833 0.1204 BFGS: 10 16:08:03 -106.535268 0.1124 BFGS: 11 16:08:03 -106.536839 0.1112 BFGS: 12 16:08:03 -106.537588 0.1129 BFGS: 13 16:08:03 -106.538482 0.1146 BFGS: 14 16:08:03 -106.540197 0.1164 BFGS: 15 16:08:03 -106.543257 0.1620 BFGS: 16 16:08:03 -106.547143 0.1877 BFGS: 17 16:08:03 -106.551109 0.1760 BFGS: 18 16:08:03 -106.555064 0.1438 BFGS: 19 16:08:03 -106.558835 0.1456 BFGS: 20 16:08:03 -106.562327 0.1540 BFGS: 21 16:08:03 -106.565529 0.1597 BFGS: 22 16:08:03 -106.568501 0.1731 BFGS: 23 16:08:03 -106.571363 0.1913 BFGS: 24 16:08:03 -106.574267 0.2043 BFGS: 25 16:08:03 -106.577340 0.2132 BFGS: 26 16:08:03 -106.580644 0.2191 BFGS: 27 16:08:03 -106.584179 0.2230 BFGS: 28 16:08:03 -106.587921 0.2258 BFGS: 29 16:08:03 -106.591836 0.2277 BFGS: 30 16:08:03 -106.595895 0.2292 BFGS: 31 16:08:03 -106.600071 0.2302 BFGS: 32 16:08:03 -106.604342 0.2309 BFGS: 33 16:08:03 -106.608687 0.2314 BFGS: 34 16:08:03 -106.613092 0.2317 BFGS: 35 16:08:03 -106.617543 0.2318 BFGS: 36 16:08:03 -106.622027 0.2318 BFGS: 37 16:08:03 -106.626535 0.2316 BFGS: 38 16:08:03 -106.631059 0.2312 BFGS: 39 16:08:03 -106.635591 0.2308 BFGS: 40 16:08:03 -106.640125 0.2302 BFGS: 41 16:08:03 -106.644655 0.2296 BFGS: 42 16:08:03 -106.649177 0.2288 BFGS: 43 16:08:03 -106.653688 0.2280 BFGS: 44 16:08:03 -106.658183 0.2271 BFGS: 45 16:08:03 -106.662660 0.2261 BFGS: 46 16:08:03 -106.667117 0.2250 BFGS: 47 16:08:03 -106.671552 0.2239 BFGS: 48 16:08:03 -106.675963 0.2227 BFGS: 49 16:08:03 -106.680348 0.2215 BFGS: 50 16:08:03 -106.684706 0.2203 BFGS: 51 16:08:03 -106.689036 0.2189 BFGS: 52 16:08:03 -106.693337 0.2176 BFGS: 53 16:08:03 -106.697608 0.2162 BFGS: 54 16:08:03 -106.701848 0.2148 BFGS: 55 16:08:03 -106.706057 0.2134 BFGS: 56 16:08:04 -106.710234 0.2119 BFGS: 57 16:08:04 -106.714379 0.2104 BFGS: 58 16:08:04 -106.718491 0.2089 BFGS: 59 16:08:04 -106.722570 0.2074 BFGS: 60 16:08:04 -106.726615 0.2059 BFGS: 61 16:08:04 -106.730626 0.2043 BFGS: 62 16:08:04 -106.734603 0.2027 BFGS: 63 16:08:04 -106.738545 0.2012 BFGS: 64 16:08:04 -106.742452 0.1996 BFGS: 65 16:08:04 -106.746324 0.1980 BFGS: 66 16:08:04 -106.750162 0.1964 BFGS: 67 16:08:04 -106.753964 0.1948 BFGS: 68 16:08:04 -106.757730 0.1932 BFGS: 69 16:08:04 -106.761461 0.1916 BFGS: 70 16:08:04 -106.765156 0.1901 BFGS: 71 16:08:04 -106.768816 0.1885 BFGS: 72 16:08:04 -106.772439 0.1869 BFGS: 73 16:08:04 -106.776027 0.1853 BFGS: 74 16:08:04 -106.779579 0.1838 BFGS: 75 16:08:04 -106.783095 0.1822 BFGS: 76 16:08:04 -106.786576 0.1806 BFGS: 77 16:08:04 -106.790020 0.1791 BFGS: 78 16:08:04 -106.793429 0.1776 BFGS: 79 16:08:04 -106.796802 0.1760 BFGS: 80 16:08:04 -106.800139 0.1745 BFGS: 81 16:08:04 -106.803441 0.1730 BFGS: 82 16:08:04 -106.806707 0.1716 BFGS: 83 16:08:04 -106.809938 0.1701 BFGS: 84 16:08:04 -106.813133 0.1686 BFGS: 85 16:08:04 -106.816293 0.1672 BFGS: 86 16:08:04 -106.819419 0.1658 BFGS: 87 16:08:04 -106.822509 0.1644 BFGS: 88 16:08:04 -106.825565 0.1630 BFGS: 89 16:08:04 -106.828586 0.1616 BFGS: 90 16:08:04 -106.831573 0.1603 BFGS: 91 16:08:04 -106.834525 0.1589 BFGS: 92 16:08:04 -106.837444 0.1576 BFGS: 93 16:08:04 -106.840328 0.1563 BFGS: 94 16:08:04 -106.843179 0.1550 BFGS: 95 16:08:04 -106.845997 0.1538 BFGS: 96 16:08:04 -106.848781 0.1525 BFGS: 97 16:08:04 -106.851533 0.1513 BFGS: 98 16:08:04 -106.854251 0.1501 BFGS: 99 16:08:04 -106.856938 0.1489 BFGS: 100 16:08:04 -106.859592 0.1478 BFGS: 101 16:08:04 -106.862213 0.1466 BFGS: 102 16:08:04 -106.864803 0.1455 BFGS: 103 16:08:04 -106.867362 0.1444 BFGS: 104 16:08:04 -106.869889 0.1433 BFGS: 105 16:08:04 -106.872385 0.1423 BFGS: 106 16:08:04 -106.874851 0.1412 BFGS: 107 16:08:04 -106.877286 0.1402 BFGS: 108 16:08:04 -106.879690 0.1392 BFGS: 109 16:08:04 -106.882065 0.1382 BFGS: 110 16:08:04 -106.882943 0.3377 BFGS: 111 16:08:04 -106.889958 0.1762 BFGS: 112 16:08:04 -106.894726 0.1779 BFGS: 113 16:08:04 -106.898288 0.1370 BFGS: 114 16:08:04 -106.900200 0.1632 BFGS: 115 16:08:04 -106.902430 0.0648 BFGS: 116 16:08:04 -106.903514 0.0723 BFGS: 117 16:08:04 -106.904144 0.0759 BFGS: 118 16:08:04 -106.905141 0.0686 BFGS: 119 16:08:04 -106.906493 0.0716 BFGS: 120 16:08:04 -106.908157 0.0884 BFGS: 121 16:08:04 -106.909512 0.0649 BFGS: 122 16:08:04 -106.910256 0.0406 BFGS: 123 16:08:04 -106.910565 0.0439 BFGS: 124 16:08:04 -106.910738 0.0437 BFGS: 125 16:08:04 -106.910900 0.0410 BFGS: 126 16:08:04 -106.911102 0.0368 BFGS: 127 16:08:04 -106.911360 0.0317 BFGS: 128 16:08:04 -106.911672 0.0355 BFGS: 129 16:08:04 -106.912063 0.0435 BFGS: 130 16:08:04 -106.912576 0.0446 BFGS: 131 16:08:04 -106.913143 0.0351 BFGS: 132 16:08:04 -106.913517 0.0244 BFGS: 133 16:08:04 -106.913626 0.0057 BFGS: 134 16:08:04 -106.913637 0.0019 BFGS: 135 16:08:04 -106.913638 0.0008 BFGS: 136 16:08:04 -106.913638 0.0001 BFGS: 137 16:08:04 -106.913638 0.0000 BFGS: 138 16:08:04 -106.913638 0.0000 BFGS: 139 16:08:04 -106.913638 0.0000 BFGS: 140 16:08:04 -106.913638 0.0000 BFGS: 141 16:08:04 -106.913638 0.0000 BFGS: 142 16:08:04 -106.913638 0.0000 Minimization converged after 142 steps. Maximum force component: 5.179401273790887e-09 eV/Angstrom Maximum stress component: 6.542139191001499e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N'] basis = [[0.99610676 0.18525855 0.9991333 ] [0.99610676 0.81474145 0.4991333 ] [0.49610676 0.68525855 0.9991333 ] [0.49610676 0.31474145 0.4991333 ] [0.36581847 0.05957782 0.4943659 ] [0.36581847 0.94042218 0.9943659 ] [0.86581847 0.55957782 0.4943659 ] [0.86581847 0.44042218 0.9943659 ] [0.91050381 0.05957782 0.83246911] [0.91050381 0.94042218 0.33246911] [0.41050381 0.55957782 0.83246911] [0.41050381 0.44042218 0.33246911] [0.28021553 0.18525855 0.32770171] [0.28021553 0.81474145 0.82770171] [0.78021553 0.68525855 0.32770171] [0.78021553 0.31474145 0.82770171]] cellpar = Cell([[2.265623954609295, -1.3746708250419884e-19, -0.007526027179583013], [-8.036543069779839e-19, 9.694044612168307, -8.441438196447138e-18], [-3.116263254521483, -3.6807387366374835e-18, 4.255815864731588]]) forces = [[-1.61482955e-09 5.23752680e-10 2.99754179e-09] [-1.61482955e-09 -5.23752680e-10 2.99754179e-09] [-1.61482955e-09 5.23752680e-10 2.99754179e-09] [-1.61482955e-09 -5.23752680e-10 2.99754179e-09] [-5.17940127e-09 3.91241692e-10 4.59535136e-09] [-5.17940127e-09 -3.91241692e-10 4.59535136e-09] [-5.17940127e-09 3.91241692e-10 4.59535136e-09] [-5.17940127e-09 -3.91241692e-10 4.59535136e-09] [ 4.17935644e-09 2.54747418e-10 -4.05128384e-09] [ 4.17935644e-09 -2.54747418e-10 -4.05128384e-09] [ 4.17935644e-09 2.54747418e-10 -4.05128384e-09] [ 4.17935644e-09 -2.54747418e-10 -4.05128384e-09] [ 2.61489025e-09 -6.16955057e-10 -3.54155993e-09] [ 2.61489025e-09 6.16955057e-10 -3.54155993e-09] [ 2.61489025e-09 -6.16955057e-10 -3.54155993e-09] [ 2.61489025e-09 6.16955057e-10 -3.54155993e-09]] stress = [-2.54382918e-10 -6.53886943e-10 6.54213919e-10 2.50715864e-28 1.39767187e-10 5.56860685e-28] energy per atom = -6.682102365193376 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0