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 16:01:24 -56.174876 11.426006 BFGS: 1 16:01:25 -57.896954 10.188737 BFGS: 2 16:01:25 -59.183483 8.259796 BFGS: 3 16:01:25 -60.099653 6.263713 BFGS: 4 16:01:25 -60.609082 3.718016 BFGS: 5 16:01:25 -60.945398 3.324567 BFGS: 6 16:01:25 -61.234256 6.128006 BFGS: 7 16:01:25 -61.560227 8.741514 BFGS: 8 16:01:25 -62.011854 7.967713 BFGS: 9 16:01:25 -62.463910 7.188647 BFGS: 10 16:01:25 -62.902518 6.234733 BFGS: 11 16:01:26 -63.309072 5.894054 BFGS: 12 16:01:26 -63.662129 7.826588 BFGS: 13 16:01:26 -63.960058 9.136436 BFGS: 14 16:01:26 -64.243349 10.095202 BFGS: 15 16:01:27 -64.509095 11.420895 BFGS: 16 16:01:27 -64.765496 12.414781 BFGS: 17 16:01:27 -65.012536 13.629025 BFGS: 18 16:01:27 -65.253263 14.682774 BFGS: 19 16:01:27 -65.482745 15.801148 BFGS: 20 16:01:27 -65.706238 16.951921 BFGS: 21 16:01:27 -65.928243 17.905842 BFGS: 22 16:01:27 -66.141843 18.928580 BFGS: 23 16:01:27 -66.351703 19.869544 BFGS: 24 16:01:27 -66.554462 20.832676 BFGS: 25 16:01:27 -66.748773 21.709345 BFGS: 26 16:01:27 -66.932394 22.577102 BFGS: 27 16:01:27 -67.162631 23.073078 BFGS: 28 16:01:28 -67.515295 23.856408 BFGS: 29 16:01:28 -68.048883 24.434571 BFGS: 30 16:01:28 -68.815121 25.275539 BFGS: 31 16:01:28 -69.830605 25.930719 BFGS: 32 16:01:28 -71.164430 26.905554 BFGS: 33 16:01:28 -72.837553 27.683895 BFGS: 34 16:01:28 -74.948956 28.740465 BFGS: 35 16:01:29 -77.510771 30.421468 BFGS: 36 16:01:29 -80.341090 32.392069 BFGS: 37 16:01:29 -83.457921 34.418685 BFGS: 38 16:01:29 -86.825653 36.380401 BFGS: 39 16:01:29 -90.455977 38.271124 BFGS: 40 16:01:30 -94.289399 39.795858 BFGS: 41 16:01:30 -98.301149 40.748238 BFGS: 42 16:01:30 -102.372348 40.807451 BFGS: 43 16:01:31 -106.405843 39.478686 BFGS: 44 16:01:31 -110.259536 36.210090 BFGS: 45 16:01:31 -113.698557 30.529223 BFGS: 46 16:01:32 -116.436030 25.409885 BFGS: 47 16:01:32 -118.008720 16.505834 BFGS: 48 16:01:32 -118.535141 17.163360 BFGS: 49 16:01:32 -119.361007 15.596175 BFGS: 50 16:01:32 -120.136765 13.749532 BFGS: 51 16:01:33 -120.732225 11.038478 BFGS: 52 16:01:33 -121.259699 8.009144 BFGS: 53 16:01:33 -121.644808 5.631854 BFGS: 54 16:01:33 -121.856407 2.188106 BFGS: 55 16:01:34 -121.876041 0.538565 BFGS: 56 16:01:34 -121.876627 0.510286 BFGS: 57 16:01:34 -121.876872 0.010156 BFGS: 58 16:01:35 -121.876872 0.000149 BFGS: 59 16:01:35 -121.876872 0.000001 BFGS: 60 16:01:35 -121.876872 0.000000 Minimization converged after 60 steps. Maximum force component: 2.768275661165551e-09 eV/Angstrom Maximum stress component: 1.0675797098486684e-09 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['B', 'B', 'C', 'N'] basis = [[0.00000000e+00 5.00000000e-01 2.54651898e-01] [5.00000000e-01 0.00000000e+00 7.45348102e-01] [4.99350919e-35 0.00000000e+00 1.74396684e-68] [5.00000000e-01 5.00000000e-01 5.00000000e-01]] cellpar = Cell([[1.5267984460622026, -1.3433776400516781e-35, 8.126527435735313e-36], [-1.7858442806060803e-35, 1.5267984460622035, 8.075991416807528e-18], [1.285344044475541e-35, 2.6620622375586516e-17, 5.31719706537517]]) forces = [[-6.69184646e-45 -1.38594113e-26 -2.76827566e-09] [ 6.69184646e-45 1.38594113e-26 2.76827566e-09] [ 7.04391368e-66 -6.02215802e-31 -3.18541695e-48] [-7.04391368e-66 6.02215802e-31 3.18541695e-48]] stress = [ 2.55021741e-11 2.55021741e-11 -1.06757971e-09 1.11413205e-24 -4.85854212e-32 5.09617197e-47] energy per atom = -30.469218080115088 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0