element(s): ['B', 'N'] AFLOW prototype label: AB_hP4_194_c_d Parameter names: ['a', 'c/a'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['2.5126', '3.2197723'] Parameter values for parameter set 1: ['2.5123', '3.097759'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['B', 'N'] representative atom coordinates = [[0.33333333 0.66666667 0.25 ] [0.33333333 0.66666667 0.75 ]] spacegroup = 194 cell = [[2.5126, 0, 0], [-1.2563, 2.1759754295488, 0], [0, 0, 8.09]] ========================================= Step Time Energy fmax BFGS: 0 15:50:18 -32.412575 33.7748 BFGS: 1 15:50:18 -35.250639 23.3434 BFGS: 2 15:50:18 -37.159653 14.9726 BFGS: 3 15:50:18 -38.329200 8.3114 BFGS: 4 15:50:18 -38.918216 3.0382 BFGS: 5 15:50:18 -39.061293 1.1504 BFGS: 6 15:50:18 -39.093501 1.1954 BFGS: 7 15:50:18 -39.138027 1.2784 BFGS: 8 15:50:18 -39.184229 1.7201 BFGS: 9 15:50:18 -39.233003 2.1291 BFGS: 10 15:50:18 -39.279669 2.5617 BFGS: 11 15:50:18 -39.327011 2.9777 BFGS: 12 15:50:18 -39.375922 3.3770 BFGS: 13 15:50:18 -39.427359 3.7601 BFGS: 14 15:50:18 -39.482355 4.1270 BFGS: 15 15:50:18 -39.542019 4.4781 BFGS: 16 15:50:19 -39.607535 4.8137 BFGS: 17 15:50:19 -39.680168 5.1344 BFGS: 18 15:50:19 -39.761254 5.4408 BFGS: 19 15:50:19 -39.852218 5.7335 BFGS: 20 15:50:19 -39.954573 6.0132 BFGS: 21 15:50:19 -40.069942 6.2808 BFGS: 22 15:50:19 -40.200073 6.5372 BFGS: 23 15:50:19 -40.346862 6.7831 BFGS: 24 15:50:19 -40.512575 7.0196 BFGS: 25 15:50:19 -40.699802 7.2473 BFGS: 26 15:50:19 -40.910639 7.4673 BFGS: 27 15:50:19 -41.150872 7.7456 BFGS: 28 15:50:19 -41.424015 8.0095 BFGS: 29 15:50:19 -41.731713 8.2145 BFGS: 30 15:50:19 -42.076679 8.4157 BFGS: 31 15:50:19 -42.466844 9.3873 BFGS: 32 15:50:19 -42.911703 10.3584 BFGS: 33 15:50:19 -43.410574 11.4523 BFGS: 34 15:50:19 -43.971349 12.7354 BFGS: 35 15:50:19 -44.602335 14.1383 BFGS: 36 15:50:20 -45.311160 15.7268 BFGS: 37 15:50:20 -46.108017 17.5279 BFGS: 38 15:50:20 -47.004538 19.5719 BFGS: 39 15:50:20 -48.016843 22.0107 BFGS: 40 15:50:20 -49.160598 24.6561 BFGS: 41 15:50:20 -50.449781 27.6532 BFGS: 42 15:50:20 -51.907675 31.2783 BFGS: 43 15:50:20 -53.558881 35.1102 BFGS: 44 15:50:20 -55.418026 39.3783 BFGS: 45 15:50:20 -57.506971 44.0661 BFGS: 46 15:50:20 -59.848436 49.1690 BFGS: 47 15:50:20 -62.454725 54.4912 BFGS: 48 15:50:21 -65.333247 59.7062 BFGS: 49 15:50:21 -68.458716 63.8810 BFGS: 50 15:50:21 -71.754298 66.0108 BFGS: 51 15:50:21 -75.066182 63.8462 BFGS: 52 15:50:21 -78.101708 54.2159 BFGS: 53 15:50:21 -80.340642 29.4786 BFGS: 54 15:50:21 -80.824047 21.3910 BFGS: 55 15:50:21 -81.036612 16.3497 BFGS: 56 15:50:21 -81.147566 16.2360 BFGS: 57 15:50:21 -82.678197 14.3709 BFGS: 58 15:50:21 -84.001674 11.8806 BFGS: 59 15:50:21 -85.053684 8.7273 BFGS: 60 15:50:21 -85.737849 4.4902 BFGS: 61 15:50:21 -85.936040 0.9887 BFGS: 62 15:50:21 -85.943901 0.4231 BFGS: 63 15:50:21 -85.944035 0.1190 BFGS: 64 15:50:21 -85.944040 0.0087 BFGS: 65 15:50:21 -85.944040 0.0002 BFGS: 66 15:50:21 -85.944040 0.0000 BFGS: 67 15:50:21 -85.944040 0.0000 BFGS: 68 15:50:21 -85.944040 0.0000 Minimization converged after 68 steps. Maximum force component: 7.503247373921049e-30 eV/Angstrom Maximum stress component: 4.879074194030172e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['B', 'B', 'N', 'N'] basis = [[0.33333333 0.66666667 0.25 ] [0.66666666 0.33333334 0.75 ] [0.33333333 0.66666667 0.75 ] [0.66666666 0.33333334 0.25 ]] cellpar = Cell([[2.594044373785065, 5.028706880989359e-18, -2.1844769913859814e-30], [-1.2970221868925325, 2.2465083262419636, -4.369002222329354e-30], [-7.646774490395125e-30, -2.2074572905596412e-29, 3.009240539709653]]) forces = [[-1.36422680e-30 2.36291012e-30 3.95645369e-31] [ 1.36422680e-30 -2.36291012e-30 -3.95645369e-31] [ 6.13902058e-30 -1.18145506e-30 -2.29763929e-60] [ 7.50324737e-30 -3.54436518e-30 2.29774077e-60]] stress = [-5.24994603e-11 -5.24994603e-11 -4.87907419e-10 3.81664237e-39 1.32212876e-39 3.36815639e-26] energy per atom = -21.486010109608554 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['B', 'N'] representative atom coordinates = [[0.33333333 0.66666667 0.25 ] [0.33333333 0.66666667 0.75 ]] spacegroup = 194 cell = [[2.5123, 0, 0], [-1.25615, 2.1757156219276, 0], [0, 0, 7.7825]] ========================================= Step Time Energy fmax BFGS: 0 15:50:22 -32.567158 33.8479 BFGS: 1 15:50:22 -35.412238 23.3972 BFGS: 2 15:50:22 -37.329551 15.0100 BFGS: 3 15:50:22 -38.509830 8.3345 BFGS: 4 15:50:22 -39.114387 3.0482 BFGS: 5 15:50:22 -39.278257 1.4024 BFGS: 6 15:50:22 -39.327170 1.4763 BFGS: 7 15:50:22 -39.382467 1.5789 BFGS: 8 15:50:22 -39.440337 1.9688 BFGS: 9 15:50:22 -39.500756 2.4055 BFGS: 10 15:50:22 -39.580093 2.6165 BFGS: 11 15:50:22 -39.679114 2.6615 BFGS: 12 15:50:22 -39.793322 2.6164 BFGS: 13 15:50:22 -39.919755 2.5237 BFGS: 14 15:50:23 -40.057112 2.6373 BFGS: 15 15:50:23 -40.205123 2.8528 BFGS: 16 15:50:23 -40.364141 3.0892 BFGS: 17 15:50:23 -40.534935 3.3488 BFGS: 18 15:50:23 -40.718570 3.6341 BFGS: 19 15:50:23 -40.916357 3.9482 BFGS: 20 15:50:23 -41.131201 4.3684 BFGS: 21 15:50:23 -41.367796 4.7648 BFGS: 22 15:50:23 -41.627097 5.2712 BFGS: 23 15:50:23 -41.910007 5.7466 BFGS: 24 15:50:23 -42.216373 6.2728 BFGS: 25 15:50:23 -42.549434 6.8563 BFGS: 26 15:50:23 -42.912575 7.5049 BFGS: 27 15:50:23 -43.309461 8.2270 BFGS: 28 15:50:23 -43.747163 9.0986 BFGS: 29 15:50:23 -44.234009 10.1477 BFGS: 30 15:50:23 -44.770034 11.1815 BFGS: 31 15:50:23 -45.360684 12.3850 BFGS: 32 15:50:23 -46.015030 13.6939 BFGS: 33 15:50:23 -46.739538 15.1807 BFGS: 34 15:50:23 -47.542498 16.8411 BFGS: 35 15:50:23 -48.433659 18.7134 BFGS: 36 15:50:23 -49.428463 20.9445 BFGS: 37 15:50:23 -50.538096 23.3416 BFGS: 38 15:50:23 -51.775320 26.0448 BFGS: 39 15:50:23 -53.160223 29.3211 BFGS: 40 15:50:23 -54.715666 32.7646 BFGS: 41 15:50:23 -56.453720 36.6090 BFGS: 42 15:50:23 -58.394973 40.8654 BFGS: 43 15:50:23 -60.562152 45.6121 BFGS: 44 15:50:23 -62.977393 50.7856 BFGS: 45 15:50:23 -65.656049 56.0218 BFGS: 46 15:50:23 -68.595978 61.0552 BFGS: 47 15:50:23 -71.775170 65.4076 BFGS: 48 15:50:23 -75.141043 68.0302 BFGS: 49 15:50:24 -78.564585 67.1081 BFGS: 50 15:50:24 -81.826673 60.2692 BFGS: 51 15:50:24 -84.507577 41.3409 BFGS: 52 15:50:24 -85.843277 3.2381 BFGS: 53 15:50:24 -85.926949 2.7658 BFGS: 54 15:50:24 -85.943680 0.5528 BFGS: 55 15:50:24 -85.944040 0.0036 BFGS: 56 15:50:24 -85.944040 0.0004 BFGS: 57 15:50:24 -85.944040 0.0000 BFGS: 58 15:50:24 -85.944040 0.0000 BFGS: 59 15:50:24 -85.944040 0.0000 Minimization converged after 59 steps. Maximum force component: 1.909917513362454e-29 eV/Angstrom Maximum stress component: 3.2233401241096795e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['B', 'B', 'N', 'N'] basis = [[0.33333333 0.66666667 0.25 ] [0.66666666 0.33333334 0.75 ] [0.33333333 0.66666667 0.75 ] [0.66666666 0.33333334 0.25 ]] cellpar = Cell([[2.5940443737860592, -2.024996530379166e-18, 3.217222684624226e-32], [-1.2970221868930296, 2.246508326242827, 6.433495312532642e-32], [1.0877607457307984e-31, 3.1505402143633564e-31, 3.0092405397198387]]) forces = [[-5.45690718e-30 4.25984159e-48 -3.16516295e-30] [ 1.14412257e-61 3.31378401e-61 3.16516295e-30] [-8.18536077e-30 6.38976238e-48 -3.16516295e-30] [ 1.90991751e-29 -9.45164049e-30 3.16516295e-30]] stress = [-3.22334012e-11 -3.22334012e-11 2.99419096e-11 7.06574972e-42 2.44372780e-42 -8.27587340e-27] energy per atom = -21.486010109608483 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0