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: Sim_LAMMPS_EDIP_LucasBertolusPizzagalli_2009_SiC__SM_435704953434_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 15:56:15 -309.635359 0.522457 BFGS: 1 15:56:16 -309.660917 0.330381 BFGS: 2 15:56:16 -309.673437 0.280978 BFGS: 3 15:56:16 -309.677003 0.266869 BFGS: 4 15:56:17 -309.680273 0.262181 BFGS: 5 15:56:17 -309.683926 0.246455 BFGS: 6 15:56:18 -309.691607 0.208537 BFGS: 7 15:56:18 -309.700480 0.195593 BFGS: 8 15:56:19 -309.708408 0.172849 BFGS: 9 15:56:19 -309.714100 0.119171 BFGS: 10 15:56:19 -309.716088 0.074441 BFGS: 11 15:56:20 -309.717347 0.059415 BFGS: 12 15:56:20 -309.719363 0.065736 BFGS: 13 15:56:21 -309.720414 0.048607 BFGS: 14 15:56:21 -309.720739 0.016611 BFGS: 15 15:56:21 -309.720780 0.017641 BFGS: 16 15:56:22 -309.720797 0.017723 BFGS: 17 15:56:22 -309.720841 0.017078 BFGS: 18 15:56:22 -309.720924 0.017292 BFGS: 19 15:56:23 -309.721052 0.019734 BFGS: 20 15:56:23 -309.721153 0.012798 BFGS: 21 15:56:24 -309.721186 0.003598 BFGS: 22 15:56:24 -309.721189 0.000272 BFGS: 23 15:56:24 -309.721189 0.000027 BFGS: 24 15:56:25 -309.721189 0.000003 BFGS: 25 15:56:25 -309.721189 0.000000 BFGS: 26 15:56:25 -309.721189 0.000000 BFGS: 27 15:56:26 -309.721189 0.000000 Minimization converged after 27 steps. Maximum force component: 4.617296331896173e-09 eV/Angstrom Maximum stress component: 1.661189158519872e-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 = [[4.33278853e-31 7.68663303e-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] [3.51934467e-31 7.23447814e-31 6.72619048e-01] [0.00000000e+00 3.61723907e-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] [5.81743622e-31 1.08517172e-30 7.08333333e-01] [0.00000000e+00 4.06939396e-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] [4.49126020e-31 8.59094279e-31 7.67857143e-01] [0.00000000e+00 4.29547140e-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] [5.36528134e-31 9.94740745e-31 8.03571429e-01] [0.00000000e+00 3.16508419e-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] [9.96146445e-31 1.71818856e-30 9.10714286e-01] [0.00000000e+00 1.35646465e-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] [7.05274634e-31 1.17560270e-30 9.46428571e-01] [0.00000000e+00 6.21712965e-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([[2.5182137371736992, -3.620648396324156e-19, 1.8192906257897582e-17], [-1.2591068685868496, 2.1808370685513743, 4.8651183729039216e-17], [3.1302604929239527e-16, 1.1469134461211385e-15, 43.17837103537027]]) forces = [[-3.34736758e-26 -1.22645456e-25 -4.61729633e-09] [ 3.34733999e-26 1.22645742e-25 4.61729633e-09] [-3.34737310e-26 -1.22645360e-25 -4.61729633e-09] [ 3.34734551e-26 1.22645647e-25 4.61729633e-09] [-3.34736482e-26 -1.22645408e-25 -4.61729633e-09] [ 3.34733723e-26 1.22645599e-25 4.61729633e-09] [-4.46192259e-27 -1.63465828e-26 -6.15418018e-10] [ 4.46208813e-27 1.63468696e-26 6.15418018e-10] [-4.46203295e-27 -1.63463917e-26 -6.15418018e-10] [ 4.46225368e-27 1.63467740e-26 6.15418018e-10] [-4.46197777e-27 -1.63464873e-26 -6.15418018e-10] [ 4.46197777e-27 1.63468696e-26 6.15418018e-10] [-1.74917713e-26 -6.40926851e-26 -2.41291201e-09] [ 1.74928750e-26 6.40923028e-26 2.41291201e-09] [-1.74922128e-26 -6.40926851e-26 -2.41291201e-09] [ 1.74924887e-26 6.40925896e-26 2.41291201e-09] [-1.74919369e-26 -6.40923984e-26 -2.41291201e-09] [ 1.74926266e-26 6.40922551e-26 2.41291201e-09] [-2.23836270e-26 -8.20123953e-26 -3.08755067e-09] [ 2.23840133e-26 8.20124908e-26 3.08755067e-09] [-2.23832408e-26 -8.20122997e-26 -3.08755067e-09] [ 2.23843444e-26 8.20119174e-26 3.08755067e-09] [-2.23835443e-26 -8.20125386e-26 -3.08755067e-09] [ 2.23840409e-26 8.20123475e-26 3.08755067e-09] [-1.36862891e-26 -5.01476754e-26 -1.88793589e-09] [ 1.36867030e-26 5.01476276e-26 1.88793589e-09] [-1.36869237e-26 -5.01475320e-26 -1.88793589e-09] [ 1.36869513e-26 5.01474842e-26 1.88793589e-09] [-1.36863443e-26 -5.01475798e-26 -1.88793589e-09] [ 1.36871720e-26 5.01474842e-26 1.88793589e-09] [-1.74808848e-26 -6.40447542e-26 -2.41113632e-09] [ 1.74800019e-26 6.40451365e-26 2.41113632e-09] [-1.74806641e-26 -6.40447542e-26 -2.41113632e-09] [ 1.74801674e-26 6.40448498e-26 2.41113632e-09] [-1.74806917e-26 -6.40450887e-26 -2.41113632e-09] [ 1.74799743e-26 6.40450887e-26 2.41113632e-09] [-1.58409691e-26 -5.80400068e-26 -2.18506567e-09] [ 1.58413002e-26 5.80401979e-26 2.18506567e-09] [-1.58409691e-26 -5.80400068e-26 -2.18506567e-09] [ 1.58413002e-26 5.80401979e-26 2.18506567e-09] [-1.58408863e-26 -5.80401501e-26 -2.18506567e-09] [ 1.58412726e-26 5.80401501e-26 2.18506567e-09]] stress = [-3.72059366e-12 -3.72059366e-12 1.66118916e-11 -1.38679522e-26 2.33362441e-26 4.78256629e-28] energy per atom = -7.374314033582722 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0