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 09:44:46 -113.366827 2.048194 BFGS: 1 09:44:46 -113.468292 1.054756 BFGS: 2 09:44:46 -113.519171 0.239854 BFGS: 3 09:44:46 -113.521780 0.154857 BFGS: 4 09:44:46 -113.523300 0.145888 BFGS: 5 09:44:46 -113.524823 0.128222 BFGS: 6 09:44:46 -113.526606 0.107598 BFGS: 7 09:44:46 -113.529399 0.139934 BFGS: 8 09:44:46 -113.530967 0.072710 BFGS: 9 09:44:46 -113.531381 0.035126 BFGS: 10 09:44:46 -113.531450 0.036302 BFGS: 11 09:44:46 -113.531493 0.034404 BFGS: 12 09:44:46 -113.531593 0.029050 BFGS: 13 09:44:46 -113.531692 0.022043 BFGS: 14 09:44:46 -113.531762 0.015314 BFGS: 15 09:44:46 -113.531793 0.011704 BFGS: 16 09:44:46 -113.531815 0.009197 BFGS: 17 09:44:46 -113.531844 0.011631 BFGS: 18 09:44:46 -113.531875 0.011434 BFGS: 19 09:44:46 -113.531894 0.006058 BFGS: 20 09:44:46 -113.531898 0.001289 BFGS: 21 09:44:46 -113.531898 0.001172 BFGS: 22 09:44:46 -113.531898 0.001113 BFGS: 23 09:44:46 -113.531898 0.001029 BFGS: 24 09:44:46 -113.531899 0.000885 BFGS: 25 09:44:46 -113.531899 0.000780 BFGS: 26 09:44:46 -113.531899 0.000434 BFGS: 27 09:44:46 -113.531899 0.000097 BFGS: 28 09:44:46 -113.531899 0.000012 BFGS: 29 09:44:46 -113.531899 0.000001 BFGS: 30 09:44:46 -113.531899 0.000000 BFGS: 31 09:44:46 -113.531899 0.000000 BFGS: 32 09:44:46 -113.531899 0.000000 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