element(s): ['C'] AFLOW prototype label: A_hP16_194_e3f Parameter names: ['a', 'c/a', 'z1', 'z2', 'z3', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.5225', '6.564004', '0.046707512', '0.57788125', '0.67123739', '0.29740429'] model name: Sim_LAMMPS_ReaxFF_ChenowethVanDuinGoddard_2008_CHO__SM_584143153761_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C'] representative atom coordinates = [[0. 0. 0.04670751] [0.33333333 0.66666667 0.07788125] [0.33333333 0.66666667 0.17123739] [0.33333333 0.66666667 0.79740429]] spacegroup = 194 cell = [[2.5225, 0, 0], [-1.26125, 2.1845490810462, 0], [0, 0, 16.5577]] ========================================= Step Time Energy fmax BFGS: 0 14:34:44 -130.040736 14.1517 BFGS: 1 14:34:45 -132.171534 14.1480 BFGS: 2 14:34:45 -134.271395 14.5544 BFGS: 3 14:34:45 -136.269316 11.1854 BFGS: 4 14:34:45 -137.621651 2.9405 BFGS: 5 14:34:45 -136.662844 10.4958 BFGS: 6 14:34:46 -136.555376 6.3177 BFGS: 7 14:34:46 -137.207531 3.7077 BFGS: 8 14:34:46 -137.608898 3.8037 BFGS: 9 14:34:46 -136.930405 4.0328 BFGS: 10 14:34:46 -137.718200 3.5814 BFGS: 11 14:34:46 -136.972739 4.6050 BFGS: 12 14:34:47 -137.537369 3.8228 BFGS: 13 14:34:47 -137.291719 4.8243 BFGS: 14 14:34:47 -137.771662 2.2813 BFGS: 15 14:34:47 -137.789246 3.5034 BFGS: 16 14:34:47 -137.856431 1.5321 BFGS: 17 14:34:47 -137.875399 1.4428 BFGS: 18 14:34:47 -137.892201 0.8113 BFGS: 19 14:34:48 -137.896557 0.1304 BFGS: 20 14:34:48 -137.896739 0.0773 BFGS: 21 14:34:48 -137.896818 0.0379 BFGS: 22 14:34:48 -137.897055 0.1001 BFGS: 23 14:34:48 -137.897253 0.1002 BFGS: 24 14:34:48 -137.897357 0.0459 BFGS: 25 14:34:49 -137.897386 0.0327 BFGS: 26 14:34:49 -137.897415 0.0551 BFGS: 27 14:34:49 -137.897419 0.0531 BFGS: 28 14:34:49 -137.897441 0.0486 BFGS: 29 14:34:49 -137.897459 0.0665 BFGS: 30 14:34:49 -137.897513 0.0899 BFGS: 31 14:34:50 -137.897564 0.0765 BFGS: 32 14:34:50 -137.897594 0.0319 BFGS: 33 14:34:50 -137.897599 0.0050 BFGS: 34 14:34:50 -137.897599 0.0003 BFGS: 35 14:34:50 -137.897599 0.0000 BFGS: 36 14:34:50 -137.897599 0.0000 BFGS: 37 14:34:50 -137.897599 0.0000 BFGS: 38 14:34:51 -137.897599 0.0000 Minimization converged after 38 steps. Maximum force component: 5.583965627001498e-10 eV/Angstrom Maximum stress component: 3.077608163045091e-11 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 = [[0.00000000e+00 0.00000000e+00 4.68349333e-02] [0.00000000e+00 0.00000000e+00 5.46834933e-01] [4.23299390e-34 7.10535571e-34 9.53165067e-01] [4.51247025e-34 0.00000000e+00 4.53165067e-01] [3.33333333e-01 6.66666667e-01 7.81526312e-02] [6.66666667e-01 3.33333333e-01 5.78152631e-01] [6.66666667e-01 3.33333333e-01 9.21847369e-01] [3.33333333e-01 6.66666667e-01 4.21847369e-01] [3.33333333e-01 6.66666667e-01 1.71813056e-01] [6.66666667e-01 3.33333333e-01 6.71813056e-01] [6.66666667e-01 3.33333333e-01 8.28186944e-01] [3.33333333e-01 6.66666667e-01 3.28186944e-01] [3.33333333e-01 6.66666667e-01 7.96812081e-01] [6.66666667e-01 3.33333333e-01 2.96812081e-01] [6.66666667e-01 3.33333333e-01 2.03187919e-01] [3.33333333e-01 6.66666667e-01 7.03187919e-01]] cellpar = Cell([[2.557561175319401, -2.033518431967261e-18, -9.403602781916975e-35], [-1.2787805876597005, 2.2149129495593884, -1.8878412255307403e-34], [-6.008207643912908e-34, -1.7137762878716392e-33, 16.733817647878134]]) forces = [[-1.41859689e-31 2.45708189e-31 1.96879056e-10] [ 5.88455007e-31 -4.36814559e-31 1.96879056e-10] [ 4.83373756e-31 -2.54808493e-31 -1.96879056e-10] [-1.57621877e-31 -1.82006066e-32 -1.96879056e-10] [ 2.15416565e-31 -8.19027297e-32 1.71674311e-10] [-2.94227503e-31 2.18407279e-31 1.71674311e-10] [-2.15416565e-31 8.19027297e-32 -1.71674311e-10] [ 2.20670628e-31 -9.10030330e-32 -1.71674311e-10] [ 4.20325005e-31 1.45604853e-31 5.58396563e-10] [-6.30487507e-32 4.73215772e-31 5.58396563e-10] [-7.56585009e-31 1.45604853e-31 -5.58396563e-10] [ 3.23124848e-31 -4.86866227e-31 -5.58396563e-10] [-4.62357505e-31 5.09616985e-31 -2.68177438e-10] [ 3.88800630e-31 -9.10030330e-32 -2.68177438e-10] [ 2.94227503e-31 -2.18407279e-31 2.68177438e-10] [-5.55617116e-31 3.79937663e-31 2.68177438e-10]] stress = [-3.07760816e-11 -3.07760816e-11 -2.50498691e-11 2.87525002e-34 1.14001812e-34 -5.53609856e-27] energy per atom = -8.51036390680322 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0