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 12:49:02 -32.412575 33.774764 BFGS: 1 12:49:02 -35.250639 23.343404 BFGS: 2 12:49:02 -37.159653 14.972570 BFGS: 3 12:49:03 -38.329200 8.311410 BFGS: 4 12:49:03 -38.918216 3.038244 BFGS: 5 12:49:03 -39.061293 1.150430 BFGS: 6 12:49:03 -39.093501 1.195433 BFGS: 7 12:49:03 -39.138027 1.278403 BFGS: 8 12:49:04 -39.184229 1.720129 BFGS: 9 12:49:04 -39.233003 2.129081 BFGS: 10 12:49:04 -39.279669 2.561709 BFGS: 11 12:49:04 -39.327011 2.977664 BFGS: 12 12:49:05 -39.375922 3.377042 BFGS: 13 12:49:05 -39.427359 3.760060 BFGS: 14 12:49:05 -39.482355 4.126966 BFGS: 15 12:49:05 -39.542019 4.478062 BFGS: 16 12:49:06 -39.607535 4.813729 BFGS: 17 12:49:06 -39.680168 5.134448 BFGS: 18 12:49:06 -39.761254 5.440802 BFGS: 19 12:49:06 -39.852218 5.733471 BFGS: 20 12:49:07 -39.954573 6.013207 BFGS: 21 12:49:07 -40.069942 6.280822 BFGS: 22 12:49:07 -40.200073 6.537168 BFGS: 23 12:49:08 -40.346862 6.783123 BFGS: 24 12:49:08 -40.512575 7.019581 BFGS: 25 12:49:08 -40.699802 7.247264 BFGS: 26 12:49:09 -40.910639 7.467274 BFGS: 27 12:49:09 -41.150872 7.745628 BFGS: 28 12:49:09 -41.424015 8.009517 BFGS: 29 12:49:09 -41.731713 8.214468 BFGS: 30 12:49:10 -42.076679 8.415739 BFGS: 31 12:49:10 -42.466844 9.387251 BFGS: 32 12:49:10 -42.911703 10.358427 BFGS: 33 12:49:11 -43.410574 11.452314 BFGS: 34 12:49:11 -43.971349 12.735434 BFGS: 35 12:49:11 -44.602335 14.138260 BFGS: 36 12:49:12 -45.311160 15.726779 BFGS: 37 12:49:12 -46.108017 17.527885 BFGS: 38 12:49:13 -47.004538 19.571870 BFGS: 39 12:49:13 -48.016843 22.010697 BFGS: 40 12:49:13 -49.160598 24.656069 BFGS: 41 12:49:14 -50.449781 27.653239 BFGS: 42 12:49:14 -51.907675 31.278258 BFGS: 43 12:49:14 -53.558881 35.110156 BFGS: 44 12:49:15 -55.418026 39.378278 BFGS: 45 12:49:15 -57.506971 44.066101 BFGS: 46 12:49:15 -59.848436 49.168985 BFGS: 47 12:49:16 -62.454725 54.491215 BFGS: 48 12:49:16 -65.333247 59.706228 BFGS: 49 12:49:17 -68.458716 63.880975 BFGS: 50 12:49:17 -71.754298 66.010776 BFGS: 51 12:49:18 -75.066182 63.846235 BFGS: 52 12:49:18 -78.101708 54.215892 BFGS: 53 12:49:19 -80.340642 29.478579 BFGS: 54 12:49:20 -80.824047 21.390957 BFGS: 55 12:49:20 -81.036612 16.349674 BFGS: 56 12:49:21 -81.147566 16.235977 BFGS: 57 12:49:21 -82.678197 14.370937 BFGS: 58 12:49:22 -84.001674 11.880569 BFGS: 59 12:49:22 -85.053684 8.727276 BFGS: 60 12:49:23 -85.737849 4.490155 BFGS: 61 12:49:23 -85.936040 0.988674 BFGS: 62 12:49:24 -85.943901 0.423131 BFGS: 63 12:49:24 -85.944035 0.118993 BFGS: 64 12:49:25 -85.944040 0.008722 BFGS: 65 12:49:26 -85.944040 0.000179 BFGS: 66 12:49:26 -85.944040 0.000010 BFGS: 67 12:49:27 -85.944040 0.000000 BFGS: 68 12:49:27 -85.944040 0.000000 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 12:49:35 -32.567158 33.847865 BFGS: 1 12:49:35 -35.412238 23.397229 BFGS: 2 12:49:36 -37.329551 15.009976 BFGS: 3 12:49:36 -38.509830 8.334509 BFGS: 4 12:49:36 -39.114387 3.048244 BFGS: 5 12:49:36 -39.278257 1.402406 BFGS: 6 12:49:36 -39.327170 1.476298 BFGS: 7 12:49:37 -39.382467 1.578871 BFGS: 8 12:49:37 -39.440337 1.968771 BFGS: 9 12:49:37 -39.500756 2.405484 BFGS: 10 12:49:37 -39.580093 2.616454 BFGS: 11 12:49:38 -39.679114 2.661507 BFGS: 12 12:49:38 -39.793322 2.616372 BFGS: 13 12:49:38 -39.919755 2.523708 BFGS: 14 12:49:39 -40.057112 2.637332 BFGS: 15 12:49:39 -40.205123 2.852830 BFGS: 16 12:49:39 -40.364141 3.089222 BFGS: 17 12:49:39 -40.534935 3.348792 BFGS: 18 12:49:40 -40.718570 3.634141 BFGS: 19 12:49:40 -40.916357 3.948224 BFGS: 20 12:49:40 -41.131201 4.368396 BFGS: 21 12:49:40 -41.367796 4.764753 BFGS: 22 12:49:41 -41.627097 5.271248 BFGS: 23 12:49:41 -41.910007 5.746622 BFGS: 24 12:49:41 -42.216373 6.272756 BFGS: 25 12:49:42 -42.549434 6.856313 BFGS: 26 12:49:42 -42.912575 7.504851 BFGS: 27 12:49:42 -43.309461 8.226983 BFGS: 28 12:49:43 -43.747163 9.098613 BFGS: 29 12:49:43 -44.234009 10.147721 BFGS: 30 12:49:43 -44.770034 11.181473 BFGS: 31 12:49:44 -45.360684 12.384973 BFGS: 32 12:49:44 -46.015030 13.693949 BFGS: 33 12:49:44 -46.739538 15.180742 BFGS: 34 12:49:45 -47.542498 16.841087 BFGS: 35 12:49:45 -48.433659 18.713419 BFGS: 36 12:49:45 -49.428463 20.944472 BFGS: 37 12:49:46 -50.538096 23.341574 BFGS: 38 12:49:46 -51.775320 26.044783 BFGS: 39 12:49:47 -53.160223 29.321107 BFGS: 40 12:49:47 -54.715666 32.764612 BFGS: 41 12:49:47 -56.453720 36.609001 BFGS: 42 12:49:48 -58.394973 40.865377 BFGS: 43 12:49:48 -60.562152 45.612054 BFGS: 44 12:49:49 -62.977393 50.785601 BFGS: 45 12:49:49 -65.656049 56.021813 BFGS: 46 12:49:49 -68.595978 61.055236 BFGS: 47 12:49:50 -71.775170 65.407560 BFGS: 48 12:49:50 -75.141043 68.030180 BFGS: 49 12:49:51 -78.564585 67.108091 BFGS: 50 12:49:51 -81.826673 60.269226 BFGS: 51 12:49:52 -84.507577 41.340906 BFGS: 52 12:49:52 -85.843277 3.238076 BFGS: 53 12:49:53 -85.926949 2.765750 BFGS: 54 12:49:53 -85.943680 0.552817 BFGS: 55 12:49:54 -85.944040 0.003619 BFGS: 56 12:49:54 -85.944040 0.000388 BFGS: 57 12:49:55 -85.944040 0.000019 BFGS: 58 12:49:55 -85.944040 0.000000 BFGS: 59 12:49:56 -85.944040 0.000000 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