element(s): ['Si'] AFLOW prototype label: A_oF16_69_gh Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.2787', '0.57961783', '0.52892108', '0.27623302', '0.77184474'] model name: Sim_LAMMPS_TersoffZBL_DevanathanDiazdelaRubiaWeber_1998_SiC__SM_578912636995_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si'] representative atom coordinates = [[0. 0.27623302 0. ] [0.22815526 0. 0. ]] spacegroup = 69 cell = [[5.3781, 0, 0], [0, 9.2787, 0], [0, 0, 4.9077]] ========================================= Step Time Energy fmax BFGS: 0 16:52:28 -64.217433 1.8150 BFGS: 1 16:52:28 -64.469405 1.2456 BFGS: 2 16:52:28 -64.519023 1.1274 BFGS: 3 16:52:28 -64.645428 1.3064 BFGS: 4 16:52:28 -64.837319 1.8498 BFGS: 5 16:52:28 -65.168819 2.6195 BFGS: 6 16:52:28 -65.600141 2.9716 BFGS: 7 16:52:28 -65.902423 2.4428 BFGS: 8 16:52:28 -66.075373 2.2891 BFGS: 9 16:52:28 -66.211362 2.6393 BFGS: 10 16:52:28 -66.352296 2.7456 BFGS: 11 16:52:28 -66.499924 2.6818 BFGS: 12 16:52:28 -66.647076 2.4665 BFGS: 13 16:52:28 -66.782987 2.1138 BFGS: 14 16:52:28 -66.895045 1.6437 BFGS: 15 16:52:28 -66.977240 1.0614 BFGS: 16 16:52:28 -67.024390 0.6719 BFGS: 17 16:52:28 -67.036295 0.6413 BFGS: 18 16:52:28 -67.040603 0.6239 BFGS: 19 16:52:28 -67.065075 0.5107 BFGS: 20 16:52:28 -67.083530 0.3981 BFGS: 21 16:52:28 -67.097033 0.2865 BFGS: 22 16:52:28 -67.106043 0.2417 BFGS: 23 16:52:28 -67.111087 0.2036 BFGS: 24 16:52:28 -67.116538 0.3180 BFGS: 25 16:52:28 -67.122057 0.3549 BFGS: 26 16:52:28 -67.124896 0.2602 BFGS: 27 16:52:28 -67.125722 0.1507 BFGS: 28 16:52:29 -67.125870 0.1492 BFGS: 29 16:52:29 -67.125938 0.1487 BFGS: 30 16:52:29 -67.125975 0.1484 BFGS: 31 16:52:29 -67.125990 0.1484 BFGS: 32 16:52:29 -67.126012 0.1482 BFGS: 33 16:52:29 -67.126024 0.1481 BFGS: 34 16:52:29 -67.126102 0.1474 BFGS: 35 16:52:29 -67.126261 0.1460 BFGS: 36 16:52:29 -67.126706 0.1643 BFGS: 37 16:52:29 -67.127744 0.2091 BFGS: 38 16:52:29 -67.130016 0.2535 BFGS: 39 16:52:29 -67.133748 0.2523 BFGS: 40 16:52:29 -67.137283 0.1594 BFGS: 41 16:52:29 -67.138755 0.0501 BFGS: 42 16:52:29 -67.138952 0.0059 BFGS: 43 16:52:29 -67.138961 0.0004 BFGS: 44 16:52:29 -67.138961 0.0000 BFGS: 45 16:52:29 -67.138961 0.0000 BFGS: 46 16:52:29 -67.138961 0.0000 BFGS: 47 16:52:29 -67.138961 0.0000 BFGS: 48 16:52:29 -67.138961 0.0000 Minimization converged after 48 steps. Maximum force component: 1.950420075447213e-09 eV/Angstrom Maximum stress component: 1.0807605610161085e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 2.87200046e-01 1.01076245e-32] [0.00000000e+00 7.12799954e-01 3.53766858e-32] [0.00000000e+00 7.87200046e-01 5.00000000e-01] [4.48415508e-44 2.12799954e-01 5.00000000e-01] [5.00000000e-01 2.87200046e-01 5.00000000e-01] [5.00000000e-01 7.12799954e-01 5.00000000e-01] [5.00000000e-01 7.87200046e-01 3.03228735e-32] [5.00000000e-01 2.12799954e-01 0.00000000e+00] [2.16517324e-01 1.00000000e+00 0.00000000e+00] [7.83482676e-01 1.00000000e+00 1.80555932e-35] [2.16517324e-01 5.00000000e-01 5.00000000e-01] [7.83482676e-01 5.00000000e-01 5.00000000e-01] [7.16517324e-01 1.00000000e+00 5.00000000e-01] [2.83482676e-01 1.00000000e+00 5.00000000e-01] [7.16517324e-01 5.00000000e-01 0.00000000e+00] [2.83482676e-01 5.00000000e-01 0.00000000e+00]] cellpar = Cell([[5.2466117934250835, -2.2389613582175363e-53, -4.756182435558451e-37], [-1.4081985402062739e-52, 9.75894285548275, 2.769524371539522e-16], [-7.161372090049658e-37, 1.4941700928269614e-16, 4.877882683660638]]) forces = [[ 6.46694833e-32 1.56907759e-09 4.45293992e-26] [ 2.26415199e-62 -1.56907759e-09 -4.45294143e-26] [-2.26415177e-62 1.56907759e-09 4.45293992e-26] [ 3.23347416e-32 -1.56907759e-09 -4.45293992e-26] [ 3.23347416e-32 1.56907759e-09 4.45293992e-26] [ 2.26415199e-62 -1.56907759e-09 -4.45294143e-26] [-2.26415174e-62 1.56907759e-09 4.45293974e-26] [ 2.26415188e-62 -1.56907759e-09 -4.45294068e-26] [-1.95042008e-09 -9.29621307e-50 -3.03485105e-33] [ 1.95042008e-09 -8.32330531e-63 -1.76810370e-46] [-1.95042008e-09 -1.50360322e-32 1.76383657e-46] [ 1.95042008e-09 3.00720644e-32 -1.75956944e-46] [-1.95042008e-09 -4.60426708e-49 -1.50311365e-32] [ 1.95042008e-09 -3.39132675e-49 -1.10713594e-32] [-1.95042008e-09 8.32330531e-63 1.76810370e-46] [ 1.95042008e-09 -8.32330531e-63 -1.76810370e-46]] stress = [ 3.30845909e-11 4.70060397e-11 -1.08076056e-10 2.53206241e-26 1.85723597e-47 -8.37341404e-64] energy per atom = -4.196185044943975 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0