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 09:29:35 -64.307900 7.7001 BFGS: 1 09:29:35 -65.351883 6.5203 BFGS: 2 09:29:35 -65.584512 4.3484 BFGS: 3 09:29:36 -65.764529 2.6177 BFGS: 4 09:29:36 -64.981258 11.9644 BFGS: 5 09:29:36 -65.781794 4.5015 BFGS: 6 09:29:36 -65.469603 4.2892 BFGS: 7 09:29:36 -65.680942 2.5665 BFGS: 8 09:29:36 -65.198177 6.7231 BFGS: 9 09:29:36 -65.825775 2.4890 BFGS: 10 09:29:36 -65.832256 3.5115 BFGS: 11 09:29:36 -65.825014 6.7553 BFGS: 12 09:29:36 -65.845609 1.8090 BFGS: 13 09:29:37 -65.846104 2.9360 BFGS: 14 09:29:37 -65.873935 1.2792 BFGS: 15 09:29:37 -65.879154 0.4409 BFGS: 16 09:29:37 -65.880677 0.3073 BFGS: 17 09:29:37 -65.882021 0.2578 BFGS: 18 09:29:37 -65.883157 0.4259 BFGS: 19 09:29:37 -65.865085 2.0697 BFGS: 20 09:29:37 -65.884660 0.4030 BFGS: 21 09:29:37 -65.886496 0.3435 BFGS: 22 09:29:37 -65.885939 0.9740 BFGS: 23 09:29:37 -65.889836 0.2909 BFGS: 24 09:29:38 -65.890621 0.3591 BFGS: 25 09:29:38 -65.888807 0.9606 BFGS: 26 09:29:38 -65.890899 0.1964 BFGS: 27 09:29:38 -65.890946 0.3270 BFGS: 28 09:29:38 -65.891051 0.0820 BFGS: 29 09:29:38 -65.891111 0.0788 BFGS: 30 09:29:38 -65.891202 0.1606 BFGS: 31 09:29:38 -65.891343 0.1990 BFGS: 32 09:29:38 -65.891474 0.1178 BFGS: 33 09:29:38 -65.891534 0.0247 BFGS: 34 09:29:39 -65.891544 0.0051 BFGS: 35 09:29:39 -65.891545 0.0027 BFGS: 36 09:29:39 -65.891545 0.0003 BFGS: 37 09:29:39 -65.891545 0.0000 BFGS: 38 09:29:39 -65.891545 0.0000 BFGS: 39 09:29:39 -65.891545 0.0000 BFGS: 40 09:29:39 -65.891545 0.0000 BFGS: 41 09:29:39 -65.891545 0.0000 BFGS: 42 09:29:39 -65.891545 0.0000 BFGS: 43 09:29:39 -65.891545 0.0000 BFGS: 44 09:29:39 -65.891545 0.0000 BFGS: 45 09:29:40 -65.891545 0.0000 BFGS: 46 09:29:40 -65.891545 0.0000 BFGS: 47 09:29:40 -65.891545 0.0000 BFGS: 48 09:29:40 -65.891545 0.0000 BFGS: 49 09:29:40 -65.891545 0.0000 BFGS: 50 09:29:41 -65.891545 0.0000 BFGS: 51 09:29:41 -65.891545 0.0000 BFGS: 52 09:29:41 -65.891545 0.0000 BFGS: 53 09:29:41 -65.891545 0.0000 BFGS: 54 09:29:42 -65.891545 0.0000 BFGS: 55 09:29:42 -65.891545 0.0000 BFGS: 56 09:29:42 -65.891545 0.0000 BFGS: 57 09:29:42 -65.891545 0.0000 BFGS: 58 09:29:42 -65.891545 0.0000 BFGS: 59 09:29:43 -65.891545 0.0000 BFGS: 60 09:29:43 -65.891545 0.0000 BFGS: 61 09:29:44 -65.891545 0.0000 BFGS: 62 09:29:44 -65.891545 0.0000 BFGS: 63 09:29:44 -65.891545 0.0000 BFGS: 64 09:29:45 -65.891545 0.0000 BFGS: 65 09:29:45 -65.891545 0.0000 BFGS: 66 09:29:45 -65.891545 0.0000 BFGS: 67 09:29:45 -65.891545 0.0000 BFGS: 68 09:29:46 -65.891545 0.0000 BFGS: 69 09:29:46 -65.891545 0.0000 BFGS: 70 09:29:46 -65.891545 0.0000 BFGS: 71 09:29:46 -65.891545 0.0000 BFGS: 72 09:29:46 -65.891545 0.0000 BFGS: 73 09:29:46 -65.891545 0.0000 BFGS: 74 09:29:46 -65.891545 0.0000 BFGS: 75 09:29:46 -65.891545 0.0000 BFGS: 76 09:29:47 -65.891545 0.0000 BFGS: 77 09:29:47 -65.891545 0.0000 BFGS: 78 09:29:47 -65.891545 0.0000 BFGS: 79 09:29:47 -65.891545 0.0000 BFGS: 80 09:29:47 -65.891545 0.0000 BFGS: 81 09:29:47 -65.891545 0.0000 BFGS: 82 09:29:47 -65.891545 0.0000 BFGS: 83 09:29:47 -65.891545 0.0000 BFGS: 84 09:29:47 -65.891545 0.0000 BFGS: 85 09:29:48 -65.891545 0.0000 BFGS: 86 09:29:48 -65.891545 0.0000 BFGS: 87 09:29:48 -65.891545 0.0000 BFGS: 88 09:29:48 -65.891545 0.0000 BFGS: 89 09:29:48 -65.891545 0.0000 BFGS: 90 09:29:48 -65.891545 0.0000 BFGS: 91 09:29:48 -65.891545 0.0000 BFGS: 92 09:29:48 -65.891545 0.0000 BFGS: 93 09:29:48 -65.891545 0.0000 BFGS: 94 09:29:48 -65.891545 0.0000 BFGS: 95 09:29:48 -65.891545 0.0000 BFGS: 96 09:29:49 -65.891545 0.0000 BFGS: 97 09:29:49 -65.891545 0.0000 BFGS: 98 09:29:49 -65.891545 0.0000 BFGS: 99 09:29:49 -65.891545 0.0000 BFGS: 100 09:29:50 -65.891545 0.0000 BFGS: 101 09:29:50 -65.891545 0.0000 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