element(s): ['C'] AFLOW prototype label: A_oP16_62_4c Parameter names: ['a', 'b/a', 'c/a', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.0838', '0.27794535', '0.45742971', '0.80509054', '0.074368855', '0.18951676', '0.70009446', '0.5207376', '0.90843723', '0.46345886', '0.56850299'] model name: Sim_LAMMPS_TersoffZBL_DevanathanDiazdelaRubiaWeber_1998_SiC__SM_578912636995_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C'] representative atom coordinates = [[0.80509054 0.25 0.07436885] [0.18951676 0.25 0.70009446] [0.5207376 0.25 0.90843723] [0.46345886 0.25 0.56850299]] spacegroup = 62 cell = [[9.0838, 0, 0], [0, 2.5248, 0], [0, 0, 4.1552]] ========================================= Step Time Energy fmax BFGS: 0 16:59:34 -113.366827 2.0482 BFGS: 1 16:59:34 -113.468292 1.0548 BFGS: 2 16:59:34 -113.519171 0.2399 BFGS: 3 16:59:34 -113.521780 0.1549 BFGS: 4 16:59:34 -113.523300 0.1459 BFGS: 5 16:59:34 -113.524823 0.1282 BFGS: 6 16:59:34 -113.526606 0.1076 BFGS: 7 16:59:34 -113.529399 0.1399 BFGS: 8 16:59:34 -113.530967 0.0727 BFGS: 9 16:59:34 -113.531381 0.0351 BFGS: 10 16:59:35 -113.531450 0.0363 BFGS: 11 16:59:35 -113.531493 0.0344 BFGS: 12 16:59:35 -113.531593 0.0290 BFGS: 13 16:59:35 -113.531692 0.0220 BFGS: 14 16:59:35 -113.531762 0.0153 BFGS: 15 16:59:35 -113.531793 0.0117 BFGS: 16 16:59:35 -113.531815 0.0092 BFGS: 17 16:59:35 -113.531844 0.0116 BFGS: 18 16:59:35 -113.531875 0.0114 BFGS: 19 16:59:35 -113.531894 0.0061 BFGS: 20 16:59:35 -113.531898 0.0013 BFGS: 21 16:59:35 -113.531898 0.0012 BFGS: 22 16:59:35 -113.531898 0.0011 BFGS: 23 16:59:35 -113.531898 0.0010 BFGS: 24 16:59:35 -113.531899 0.0009 BFGS: 25 16:59:35 -113.531899 0.0008 BFGS: 26 16:59:35 -113.531899 0.0004 BFGS: 27 16:59:35 -113.531899 0.0001 BFGS: 28 16:59:35 -113.531899 0.0000 BFGS: 29 16:59:35 -113.531899 0.0000 BFGS: 30 16:59:35 -113.531899 0.0000 BFGS: 31 16:59:35 -113.531899 0.0000 BFGS: 32 16:59:35 -113.531899 0.0000 Minimization converged after 32 steps. Maximum force component: 9.550998880669683e-09 eV/Angstrom Maximum stress component: 1.2713909495365607e-09 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[0.80457795 0.25 0.07739584] [0.69542205 0.75 0.57739584] [0.19542205 0.75 0.92260416] [0.30457795 0.25 0.42260416] [0.18948373 0.25 0.70201371] [0.31051627 0.75 0.20201371] [0.81051627 0.75 0.29798629] [0.68948373 0.25 0.79798629] [0.52321708 0.25 0.91145863] [0.97678292 0.75 0.41145863] [0.47678292 0.75 0.08854137] [0.02321708 0.25 0.58854137] [0.46323466 0.25 0.56783113] [0.03676534 0.75 0.06783113] [0.53676534 0.75 0.43216887] [0.96323466 0.25 0.93216887]] cellpar = Cell([[9.075586300035342, -1.2574631662090127e-36, 0.0], [2.638180530558225e-38, 2.5353175123992138, 0.0], [0.0, 0.0, 4.174690656286209]]) forces = [[ 2.53920537e-10 -2.00001287e-30 -9.55099888e-09] [-2.53920537e-10 5.00003217e-31 -9.55099888e-09] [-2.53920537e-10 -1.50000965e-30 9.55099888e-09] [ 2.53920537e-10 -1.00000643e-30 9.55099888e-09] [-1.14499513e-09 -5.00003217e-31 -8.22881541e-10] [ 1.14499513e-09 1.00000643e-30 -8.22881541e-10] [ 1.14499513e-09 2.00001287e-30 8.22881541e-10] [-1.14499513e-09 -5.00003217e-31 8.22881541e-10] [-7.39666972e-09 -2.00001287e-30 1.51814683e-09] [ 7.39666972e-09 2.00001287e-30 1.51814683e-09] [ 7.39666972e-09 2.00001287e-30 -1.51814683e-09] [-7.39666972e-09 2.00001287e-30 -1.51814683e-09] [-7.12708714e-09 9.87489873e-46 4.52416238e-09] [ 7.12708714e-09 -5.00003217e-31 4.52416238e-09] [ 7.12708714e-09 -9.87489873e-46 -4.52416238e-09] [-7.12708714e-09 5.00003217e-31 -4.52416238e-09]] stress = [-1.14449945e-10 1.27139095e-09 1.22942249e-10 0.00000000e+00 0.00000000e+00 2.22337836e-48] energy per atom = -7.095743683675383 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0