element(s): ['C'] AFLOW prototype label: A_hR14_166_7c Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'x4', 'x5', 'x6', 'x7'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.5219588', '17.242372', '0.017784926', '0.172604', '0.20814845', '0.26813059', '0.30367798', '0.41047725', '0.44657679'] model name: EDIP_LAMMPS_JiangMorganSzlufarska_2012_SiC__MO_667792548433_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C'] representative atom coordinates = [[0. 0. 0.51778493] [0. 0. 0.672604 ] [0. 0. 0.70814845] [0. 0. 0.76813059] [0. 0. 0.80367798] [0. 0. 0.91047725] [0. 0. 0.94657679]] spacegroup = 166 cell = [[2.522, 0, 0], [-1.261, 2.1841160683444, 0], [0, 0, 43.4846]] ========================================= Step Time Energy fmax BFGS: 0 14:53:56 -309.635359 0.522457 BFGS: 1 14:53:56 -309.660917 0.330381 BFGS: 2 14:53:56 -309.673437 0.280978 BFGS: 3 14:53:56 -309.677003 0.266869 BFGS: 4 14:53:56 -309.680273 0.262181 BFGS: 5 14:53:56 -309.683926 0.246455 BFGS: 6 14:53:56 -309.691607 0.208537 BFGS: 7 14:53:56 -309.700480 0.195593 BFGS: 8 14:53:57 -309.708408 0.172849 BFGS: 9 14:53:57 -309.714100 0.119171 BFGS: 10 14:53:57 -309.716088 0.074441 BFGS: 11 14:53:57 -309.717347 0.059415 BFGS: 12 14:53:57 -309.719363 0.065736 BFGS: 13 14:53:57 -309.720414 0.048607 BFGS: 14 14:53:57 -309.720739 0.016611 BFGS: 15 14:53:57 -309.720780 0.017641 BFGS: 16 14:53:57 -309.720797 0.017723 BFGS: 17 14:53:57 -309.720841 0.017078 BFGS: 18 14:53:57 -309.720924 0.017292 BFGS: 19 14:53:57 -309.721052 0.019734 BFGS: 20 14:53:57 -309.721153 0.012798 BFGS: 21 14:53:57 -309.721186 0.003598 BFGS: 22 14:53:57 -309.721189 0.000272 BFGS: 23 14:53:57 -309.721189 0.000027 BFGS: 24 14:53:57 -309.721189 0.000003 BFGS: 25 14:53:57 -309.721189 0.000000 BFGS: 26 14:53:58 -309.721189 0.000000 BFGS: 27 14:53:58 -309.721189 0.000000 Minimization converged after 27 steps. Maximum force component: 4.617127360531821e-09 eV/Angstrom Maximum stress component: 1.661024025554422e-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', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[2.32135169e-31 5.42585861e-31 5.17857143e-01] [0.00000000e+00 1.01663372e-16 4.82142857e-01] [6.66666667e-01 3.33333333e-01 8.51190476e-01] [6.66666667e-01 3.33333333e-01 8.15476190e-01] [3.33333333e-01 6.66666667e-01 1.84523810e-01] [3.33333333e-01 6.66666667e-01 1.48809524e-01] [2.96929538e-31 6.33016837e-31 6.72619048e-01] [0.00000000e+00 2.93900675e-31 3.27380952e-01] [6.66666667e-01 3.33333333e-01 5.95238095e-03] [6.66666667e-01 3.33333333e-01 6.60714286e-01] [3.33333333e-01 6.66666667e-01 3.39285714e-01] [3.33333333e-01 6.66666667e-01 9.94047619e-01] [3.12776705e-31 7.23447814e-31 7.08333333e-01] [0.00000000e+00 3.16508419e-31 2.91666667e-01] [6.66666667e-01 3.33333333e-01 4.16666667e-02] [6.66666667e-01 3.33333333e-01 6.25000000e-01] [3.33333333e-01 6.66666667e-01 3.75000000e-01] [3.33333333e-01 6.66666667e-01 9.58333333e-01] [2.86437247e-31 7.68663303e-31 7.67857143e-01] [0.00000000e+00 2.93900675e-31 2.32142857e-01] [6.66666667e-01 3.33333333e-01 1.01190476e-01] [6.66666667e-01 3.33333333e-01 5.65476190e-01] [3.33333333e-01 6.66666667e-01 4.34523810e-01] [3.33333333e-01 6.66666667e-01 8.98809524e-01] [5.23006980e-31 1.08517172e-30 8.03571429e-01] [0.00000000e+00 1.58254209e-31 1.96428571e-01] [6.66666667e-01 3.33333333e-01 1.36904762e-01] [6.66666667e-01 3.33333333e-01 5.29761905e-01] [3.33333333e-01 6.66666667e-01 4.70238095e-01] [3.33333333e-01 6.66666667e-01 8.63095238e-01] [4.58212611e-31 9.94740745e-31 9.10714286e-01] [0.00000000e+00 1.07386785e-31 8.92857143e-02] [6.66666667e-01 3.33333333e-01 2.44047619e-01] [6.66666667e-01 3.33333333e-01 4.22619048e-01] [3.33333333e-01 6.66666667e-01 5.77380952e-01] [3.33333333e-01 6.66666667e-01 7.55952381e-01] [7.03868933e-31 1.44689563e-30 9.46428571e-01] [0.00000000e+00 6.78232326e-32 5.35714286e-02] [6.66666667e-01 3.33333333e-01 2.79761905e-01] [6.66666667e-01 3.33333333e-01 3.86904762e-01] [3.33333333e-01 6.66666667e-01 6.13095238e-01] [3.33333333e-01 6.66666667e-01 7.20238095e-01]] cellpar = Cell([[2.518213737173699, -2.356701750971776e-19, 1.8192912606477495e-17], [-1.2591068685868494, 2.1808370685513734, 4.86511986387215e-17], [3.1302615841664797e-16, 1.1469138049852829e-15, 43.17837103537027]]) forces = [[-3.34727660e-26 -1.22640863e-25 -4.61712736e-09] [ 3.34723797e-26 1.22641054e-25 4.61712736e-09] [-3.34726281e-26 -1.22641006e-25 -4.61712736e-09] [ 3.34724625e-26 1.22641006e-25 4.61712736e-09] [-3.34728488e-26 -1.22641101e-25 -4.61712736e-09] [ 3.34724073e-26 1.22641101e-25 4.61712736e-09] [-4.46220701e-27 -1.63508152e-26 -6.15548375e-10] [ 4.46209665e-27 1.63504328e-26 6.15548375e-10] [-4.46208631e-27 -1.63508390e-26 -6.15548375e-10] [ 4.46198629e-27 1.63504328e-26 6.15548375e-10] [-4.46285539e-27 -1.63501461e-26 -6.15548375e-10] [ 4.46193111e-27 1.63505523e-26 6.15548375e-10] [-1.74921235e-26 -6.40917602e-26 -2.41288363e-09] [ 1.74923994e-26 6.40916646e-26 2.41288363e-09] [-1.74925098e-26 -6.40914735e-26 -2.41288363e-09] [ 1.74921511e-26 6.40917124e-26 2.41288363e-09] [-1.74922615e-26 -6.40915213e-26 -2.41288363e-09] [ 1.74925649e-26 6.40915691e-26 2.41288363e-09] [-2.23840532e-26 -8.20115497e-26 -3.08753226e-09] [ 2.23833910e-26 8.20117409e-26 3.08753226e-09] [-2.23838325e-26 -8.20117409e-26 -3.08753226e-09] [ 2.23835566e-26 8.20116453e-26 3.08753226e-09] [-2.23837497e-26 -8.20116931e-26 -3.08753226e-09] [ 2.23836118e-26 8.20119320e-26 3.08753226e-09] [-1.36862490e-26 -5.01452069e-26 -1.88784597e-09] [ 1.36862490e-26 5.01453981e-26 1.88784597e-09] [-1.36862766e-26 -5.01453503e-26 -1.88784597e-09] [ 1.36861110e-26 5.01454459e-26 1.88784597e-09] [-1.36861938e-26 -5.01452069e-26 -1.88784597e-09] [ 1.36861938e-26 5.01453981e-26 1.88784597e-09] [-1.74800495e-26 -6.40451175e-26 -2.41114205e-09] [ 1.74791666e-26 6.40453086e-26 2.41114205e-09] [-1.74800495e-26 -6.40453086e-26 -2.41114205e-09] [ 1.74792770e-26 6.40452130e-26 2.41114205e-09] [-1.74802150e-26 -6.40450219e-26 -2.41114205e-09] [ 1.74800495e-26 6.40453086e-26 2.41114205e-09] [-1.58408258e-26 -5.80386601e-26 -2.18500709e-09] [ 1.58404396e-26 5.80386601e-26 2.18500709e-09] [-1.58404396e-26 -5.80386601e-26 -2.18500709e-09] [ 1.58403844e-26 5.80386601e-26 2.18500709e-09] [-1.58404947e-26 -5.80384690e-26 -2.18500709e-09] [ 1.58405499e-26 5.80386601e-26 2.18500709e-09]] stress = [-3.72176037e-12 -3.72176037e-12 1.66102403e-11 -1.38665372e-26 2.33339444e-26 -2.93559291e-28] energy per atom = -7.374314033582716 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0