element(s): ['B', 'C'] AFLOW prototype label: AB7_hP8_156_b_4ab2c Parameter names: ['a', 'c/a', 'z1', 'z2', 'z3', 'z4', 'z5', 'z6', 'z7', 'z8'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.5356', '3.3601514', '0.24492455', '0.42631664', '0.93646395', '0.76101855', '0.67747628', '0.48775727', '8.8222396e-05', '0.18348453'] model name: Sim_LAMMPS_ReaxFF_AnGoddard_2015_BC__SM_389039364091_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['B', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] representative atom coordinates = [[3.3333333e-01 6.6666667e-01 6.7747628e-01] [0.0000000e+00 0.0000000e+00 2.4492455e-01] [0.0000000e+00 0.0000000e+00 4.2631664e-01] [0.0000000e+00 0.0000000e+00 9.3646395e-01] [0.0000000e+00 0.0000000e+00 7.6101855e-01] [3.3333333e-01 6.6666667e-01 4.8775727e-01] [6.6666667e-01 3.3333333e-01 8.8222396e-05] [6.6666667e-01 3.3333333e-01 1.8348453e-01]] spacegroup = 156 cell = [[2.5356, 0, 0], [-1.2678, 2.1958940138358, 0], [0, 0, 8.52]] ========================================= Step Time Energy fmax BFGS: 0 14:47:31 -64.307900 7.700077 BFGS: 1 14:47:31 -65.351883 6.520298 BFGS: 2 14:47:31 -65.584512 4.348428 BFGS: 3 14:47:31 -65.764529 2.617653 BFGS: 4 14:47:32 -64.981258 11.964372 BFGS: 5 14:47:32 -65.781794 4.501481 BFGS: 6 14:47:32 -65.469603 4.289240 BFGS: 7 14:47:32 -65.680942 2.566476 BFGS: 8 14:47:32 -65.198177 6.723083 BFGS: 9 14:47:32 -65.825775 2.488996 BFGS: 10 14:47:32 -65.832256 3.511495 BFGS: 11 14:47:32 -65.825014 6.755255 BFGS: 12 14:47:32 -65.845609 1.809047 BFGS: 13 14:47:33 -65.846104 2.936046 BFGS: 14 14:47:33 -65.873935 1.279167 BFGS: 15 14:47:33 -65.879154 0.440923 BFGS: 16 14:47:33 -65.880677 0.307316 BFGS: 17 14:47:33 -65.882021 0.257825 BFGS: 18 14:47:33 -65.883157 0.425861 BFGS: 19 14:47:33 -65.865085 2.069726 BFGS: 20 14:47:34 -65.884660 0.403002 BFGS: 21 14:47:34 -65.886496 0.343456 BFGS: 22 14:47:34 -65.885939 0.973965 BFGS: 23 14:47:34 -65.889836 0.290876 BFGS: 24 14:47:34 -65.890621 0.359078 BFGS: 25 14:47:34 -65.888807 0.960571 BFGS: 26 14:47:34 -65.890899 0.196415 BFGS: 27 14:47:34 -65.890946 0.326973 BFGS: 28 14:47:34 -65.891051 0.081962 BFGS: 29 14:47:34 -65.891111 0.078806 BFGS: 30 14:47:35 -65.891202 0.160615 BFGS: 31 14:47:35 -65.891343 0.198990 BFGS: 32 14:47:35 -65.891474 0.117814 BFGS: 33 14:47:35 -65.891534 0.024667 BFGS: 34 14:47:35 -65.891544 0.005150 BFGS: 35 14:47:35 -65.891545 0.002700 BFGS: 36 14:47:35 -65.891545 0.000294 BFGS: 37 14:47:35 -65.891545 0.000043 BFGS: 38 14:47:35 -65.891545 0.000005 BFGS: 39 14:47:36 -65.891545 0.000001 BFGS: 40 14:47:36 -65.891545 0.000000 BFGS: 41 14:47:36 -65.891545 0.000000 BFGS: 42 14:47:36 -65.891545 0.000000 BFGS: 43 14:47:36 -65.891545 0.000000 BFGS: 44 14:47:36 -65.891545 0.000000 BFGS: 45 14:47:36 -65.891545 0.000000 BFGS: 46 14:47:36 -65.891545 0.000000 BFGS: 47 14:47:36 -65.891545 0.000000 BFGS: 48 14:47:36 -65.891545 0.000000 BFGS: 49 14:47:37 -65.891545 0.000000 BFGS: 50 14:47:37 -65.891545 0.000000 BFGS: 51 14:47:37 -65.891545 0.000000 BFGS: 52 14:47:37 -65.891545 0.000000 BFGS: 53 14:47:37 -65.891545 0.000000 BFGS: 54 14:47:37 -65.891545 0.000000 BFGS: 55 14:47:37 -65.891545 0.000000 BFGS: 56 14:47:37 -65.891545 0.000000 BFGS: 57 14:47:37 -65.891545 0.000000 BFGS: 58 14:47:38 -65.891545 0.000000 BFGS: 59 14:47:38 -65.891545 0.000000 BFGS: 60 14:47:38 -65.891545 0.000000 BFGS: 61 14:47:38 -65.891545 0.000000 BFGS: 62 14:47:38 -65.891545 0.000000 BFGS: 63 14:47:38 -65.891545 0.000000 BFGS: 64 14:47:38 -65.891545 0.000000 BFGS: 65 14:47:38 -65.891545 0.000000 BFGS: 66 14:47:38 -65.891545 0.000000 BFGS: 67 14:47:39 -65.891545 0.000000 BFGS: 68 14:47:39 -65.891545 0.000000 BFGS: 69 14:47:39 -65.891545 0.000000 BFGS: 70 14:47:39 -65.891545 0.000000 BFGS: 71 14:47:39 -65.891545 0.000000 BFGS: 72 14:47:39 -65.891545 0.000000 BFGS: 73 14:47:39 -65.891545 0.000000 BFGS: 74 14:47:39 -65.891545 0.000000 BFGS: 75 14:47:39 -65.891545 0.000000 BFGS: 76 14:47:39 -65.891545 0.000000 BFGS: 77 14:47:39 -65.891545 0.000000 BFGS: 78 14:47:40 -65.891545 0.000000 BFGS: 79 14:47:40 -65.891545 0.000000 BFGS: 80 14:47:40 -65.891545 0.000000 BFGS: 81 14:47:40 -65.891545 0.000000 BFGS: 82 14:47:40 -65.891545 0.000000 BFGS: 83 14:47:40 -65.891545 0.000000 BFGS: 84 14:47:40 -65.891545 0.000000 BFGS: 85 14:47:40 -65.891545 0.000000 BFGS: 86 14:47:40 -65.891545 0.000000 BFGS: 87 14:47:40 -65.891545 0.000000 BFGS: 88 14:47:41 -65.891545 0.000000 BFGS: 89 14:47:41 -65.891545 0.000000 BFGS: 90 14:47:41 -65.891545 0.000000 BFGS: 91 14:47:41 -65.891545 0.000000 BFGS: 92 14:47:41 -65.891545 0.000000 BFGS: 93 14:47:41 -65.891545 0.000000 BFGS: 94 14:47:41 -65.891545 0.000000 BFGS: 95 14:47:41 -65.891545 0.000000 BFGS: 96 14:47:41 -65.891545 0.000000 BFGS: 97 14:47:41 -65.891545 0.000000 BFGS: 98 14:47:42 -65.891545 0.000000 BFGS: 99 14:47:42 -65.891545 0.000000 BFGS: 100 14:47:42 -65.891545 0.000000 BFGS: 101 14:47:42 -65.891545 0.000000 Minimization converged after 101 steps. Maximum force component: 8.71456365893923e-09 eV/Angstrom Maximum stress component: 1.2378289123895767e-09 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['B', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[3.33333330e-01 6.66666670e-01 6.77942738e-01] [9.99999997e-01 3.33333341e-09 2.43455049e-01] [9.99999997e-01 3.33333341e-09 4.32690511e-01] [9.99999997e-01 3.33333341e-09 9.27158866e-01] [9.99999997e-01 3.33333341e-09 7.68091178e-01] [3.33333330e-01 6.66666670e-01 4.89682614e-01] [6.66666663e-01 3.33333337e-01 9.95568568e-01] [6.66666663e-01 3.33333337e-01 1.82940469e-01]] cellpar = Cell([[2.55464881906215, 2.11573324684406e-18, -1.1926783035879146e-38], [-1.277324409531075, 2.2123907750557383, -2.31483268302144e-38], [-3.9998819829331024e-38, 1.6956344935018663e-36, 8.53314575937509]]) forces = [[ 1.67938548e-31 -1.45439049e-31 8.71456366e-09] [-1.08730876e-47 4.60933158e-46 2.31960947e-09] [ 3.28174451e-48 -1.39120084e-46 -7.00110762e-10] [ 3.61008632e-47 -1.53039187e-45 -7.70157541e-09] [ 2.93892460e-31 -2.90878098e-31 -6.01923915e-09] [ 9.15672517e-48 -3.88172929e-46 -1.95344940e-09] [ 6.71754193e-31 -5.81756197e-31 8.10849882e-10] [-2.12311523e-47 9.00033407e-46 4.52934656e-09]] stress = [9.57681019e-10 9.57681019e-10 1.23782891e-09 6.98376615e-45 2.48979598e-45 3.09840325e-25] energy per atom = -8.064631853295943 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0