element(s): ['B', 'C', 'N'] AFLOW prototype label: A2BC_tP4_115_g_a_c Parameter names: ['a', 'c/a', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.5275', '1.5676756', '0.26956069'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['B', 'C', 'N'] representative atom coordinates = [[0. 0.5 0.26956069] [0. 0. 0. ] [0.5 0.5 0.5 ]] spacegroup = 115 cell = [[2.5275, 0, 0], [0, 2.5275, 0], [0, 0, 3.9623]] ========================================= Step Time Energy fmax BFGS: 0 16:06:57 -56.174876 11.4260 BFGS: 1 16:06:57 -57.896954 10.1887 BFGS: 2 16:06:57 -59.183483 8.2598 BFGS: 3 16:06:57 -60.099653 6.2637 BFGS: 4 16:06:58 -60.609082 3.7180 BFGS: 5 16:06:58 -60.945398 3.3246 BFGS: 6 16:06:58 -61.234256 6.1280 BFGS: 7 16:06:59 -61.560227 8.7415 BFGS: 8 16:06:59 -62.011854 7.9677 BFGS: 9 16:06:59 -62.463910 7.1886 BFGS: 10 16:07:00 -62.902518 6.2347 BFGS: 11 16:07:00 -63.309072 5.8941 BFGS: 12 16:07:00 -63.662129 7.8266 BFGS: 13 16:07:00 -63.960058 9.1364 BFGS: 14 16:07:00 -64.243349 10.0952 BFGS: 15 16:07:00 -64.509095 11.4209 BFGS: 16 16:07:00 -64.765496 12.4148 BFGS: 17 16:07:00 -65.012536 13.6290 BFGS: 18 16:07:01 -65.253263 14.6828 BFGS: 19 16:07:01 -65.482745 15.8011 BFGS: 20 16:07:01 -65.706238 16.9519 BFGS: 21 16:07:01 -65.928243 17.9058 BFGS: 22 16:07:01 -66.141843 18.9286 BFGS: 23 16:07:01 -66.351703 19.8695 BFGS: 24 16:07:02 -66.554462 20.8327 BFGS: 25 16:07:02 -66.748773 21.7093 BFGS: 26 16:07:02 -66.932394 22.5771 BFGS: 27 16:07:03 -67.162631 23.0731 BFGS: 28 16:07:03 -67.515295 23.8564 BFGS: 29 16:07:03 -68.048883 24.4346 BFGS: 30 16:07:04 -68.815121 25.2755 BFGS: 31 16:07:04 -69.830605 25.9307 BFGS: 32 16:07:04 -71.164430 26.9056 BFGS: 33 16:07:04 -72.837553 27.6839 BFGS: 34 16:07:05 -74.948956 28.7405 BFGS: 35 16:07:05 -77.510771 30.4215 BFGS: 36 16:07:05 -80.341090 32.3921 BFGS: 37 16:07:05 -83.457921 34.4187 BFGS: 38 16:07:05 -86.825653 36.3804 BFGS: 39 16:07:06 -90.455977 38.2711 BFGS: 40 16:07:06 -94.289400 39.7959 BFGS: 41 16:07:06 -98.301149 40.7482 BFGS: 42 16:07:06 -102.372348 40.8075 BFGS: 43 16:07:06 -106.405843 39.4787 BFGS: 44 16:07:06 -110.259536 36.2101 BFGS: 45 16:07:07 -113.698557 30.5292 BFGS: 46 16:07:07 -116.436030 25.4099 BFGS: 47 16:07:07 -118.008721 16.5058 BFGS: 48 16:07:07 -118.535141 17.1634 BFGS: 49 16:07:08 -119.361007 15.5962 BFGS: 50 16:07:08 -120.136765 13.7495 BFGS: 51 16:07:08 -120.732225 11.0385 BFGS: 52 16:07:08 -121.259700 8.0091 BFGS: 53 16:07:08 -121.644808 5.6319 BFGS: 54 16:07:08 -121.856407 2.1881 BFGS: 55 16:07:09 -121.876041 0.5386 BFGS: 56 16:07:09 -121.876627 0.5103 BFGS: 57 16:07:09 -121.876872 0.0102 BFGS: 58 16:07:09 -121.876872 0.0001 BFGS: 59 16:07:10 -121.876872 0.0000 BFGS: 60 16:07:10 -121.876872 0.0000 Minimization converged after 60 steps. Maximum force component: 2.7675236761569998e-09 eV/Angstrom Maximum stress component: 1.0677711519611984e-09 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['B', 'B', 'C', 'N'] basis = [[1.40045451e-50 5.00000000e-01 2.54651898e-01] [5.00000000e-01 8.07307060e-32 7.45348102e-01] [3.71691314e-35 0.00000000e+00 1.11613878e-67] [5.00000000e-01 5.00000000e-01 5.00000000e-01]] cellpar = Cell([[1.5267984460622048, 1.3409520844355125e-35, 4.258898069071992e-34], [-4.159294122519238e-35, 1.526798446062201, -5.570342869356621e-17], [3.7383324056059364e-50, 1.6847531607031783e-16, 5.317197065375165]]) forces = [[-1.94574678e-59 -8.76892508e-26 -2.76752368e-09] [ 1.94574904e-59 8.76884228e-26 2.76752368e-09] [-8.20276132e-66 3.01107901e-31 -1.09855643e-47] [ 8.20276132e-66 -3.01107901e-31 1.09855643e-47]] stress = [ 2.54528714e-11 2.54528714e-11 -1.06777115e-09 -5.34219559e-25 -9.12280038e-59 -2.59173897e-62] energy per atom = -30.469218080115073 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0