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_MEAM_LiyanageKimHouze_2014_FeC__SM_652425777808_001 ==== 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 15:48:36 -309.320453 2.1344 BFGS: 1 15:48:36 -309.096979 4.0932 BFGS: 2 15:48:36 -309.501539 0.4499 BFGS: 3 15:48:36 -309.508259 0.3643 BFGS: 4 15:48:36 -309.514122 0.2005 BFGS: 5 15:48:36 -309.515435 0.1705 BFGS: 6 15:48:36 -309.517355 0.2200 BFGS: 7 15:48:36 -309.519955 0.2305 BFGS: 8 15:48:36 -309.523875 0.2025 BFGS: 9 15:48:36 -309.527617 0.1605 BFGS: 10 15:48:36 -309.532341 0.1197 BFGS: 11 15:48:36 -309.535793 0.0602 BFGS: 12 15:48:36 -309.537113 0.0552 BFGS: 13 15:48:36 -309.538104 0.0451 BFGS: 14 15:48:37 -309.539347 0.0364 BFGS: 15 15:48:37 -309.539869 0.0169 BFGS: 16 15:48:37 -309.539962 0.0063 BFGS: 17 15:48:38 -309.539968 0.0060 BFGS: 18 15:48:38 -309.539969 0.0057 BFGS: 19 15:48:38 -309.539973 0.0050 BFGS: 20 15:48:38 -309.539980 0.0037 BFGS: 21 15:48:38 -309.539990 0.0040 BFGS: 22 15:48:38 -309.539998 0.0026 BFGS: 23 15:48:39 -309.540000 0.0008 BFGS: 24 15:48:39 -309.540000 0.0001 BFGS: 25 15:48:39 -309.540000 0.0000 BFGS: 26 15:48:39 -309.540000 0.0000 BFGS: 27 15:48:39 -309.540000 0.0000 BFGS: 28 15:48:39 -309.540000 0.0000 BFGS: 29 15:48:39 -309.540000 0.0000 Minimization converged after 29 steps. Maximum force component: 4.053857202470278e-09 eV/Angstrom Maximum stress component: 2.38293820674978e-10 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 = [[3.44040964e-31 7.22290141e-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] [4.90931580e-31 9.81863161e-31 6.72619048e-01] [0.00000000e+00 4.28859771e-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] [4.94131028e-31 9.93148944e-31 7.08333333e-01] [0.00000000e+00 3.72430854e-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] [5.30431822e-31 1.06086364e-30 7.67857143e-01] [0.00000000e+00 3.13180491e-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] [5.23101491e-31 1.06086364e-30 8.03571429e-01] [0.00000000e+00 2.73680249e-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] [6.15831203e-31 1.24143618e-30 9.10714286e-01] [0.00000000e+00 1.24143618e-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] [6.15655771e-31 1.27529353e-30 9.46428571e-01] [0.00000000e+00 7.12415081e-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([[2.5222498826411455, -5.1554485410123805e-20, -2.922594809181226e-18], [-1.2611249413205727, 2.1843324730595506, -7.657080255867871e-18], [-5.027377182525866e-17, -1.8104589047584103e-16, 43.24757651621048]]) forces = [[-9.61632615e-28 -3.46261783e-27 8.27045942e-10] [ 9.60720667e-28 3.46142120e-27 -8.27045942e-10] [-9.60969380e-28 -3.46223491e-27 8.27045942e-10] [ 9.61853693e-28 3.46070323e-27 -8.27045942e-10] [-9.61687884e-28 -3.46271356e-27 8.27045942e-10] [ 9.61300997e-28 3.46089469e-27 -8.27045942e-10] [ 5.96565858e-28 2.14617094e-27 -5.12715157e-10] [-5.96109884e-28 -2.14696071e-27 5.12715157e-10] [ 5.96234240e-28 2.14674532e-27 -5.12715157e-10] [-5.96123701e-28 -2.14693678e-27 5.12715157e-10] [ 5.96151336e-28 2.14664959e-27 -5.12715157e-10] [-5.96455319e-28 -2.14712824e-27 5.12715157e-10] [ 2.23049884e-28 8.02193447e-28 -1.91722208e-10] [-2.24196727e-28 -8.01834460e-28 1.91722208e-10] [ 2.23312414e-28 8.01834460e-28 -1.91722208e-10] [-2.23533492e-28 -8.02217379e-28 1.91722208e-10] [ 2.23091336e-28 8.02217379e-28 -1.91722208e-10] [-2.23726936e-28 -8.02552433e-28 1.91722208e-10] [-3.33897351e-27 -1.20152001e-26 2.87042122e-09] [ 3.33786812e-27 1.20163488e-26 -2.87042122e-09] [-3.33919459e-27 -1.20155830e-26 2.87042122e-09] [ 3.33864189e-27 1.20157744e-26 -2.87042122e-09] [-3.33897351e-27 -1.20155830e-26 2.87042122e-09] [ 3.33795102e-27 1.20163488e-26 -2.87042122e-09] [-4.71113856e-27 -1.69712933e-26 4.05385720e-09] [ 4.71102802e-27 1.69709104e-26 -4.05385720e-09] [-4.71135964e-27 -1.69716763e-26 4.05385720e-09] [ 4.71113856e-27 1.69712933e-26 -4.05385720e-09] [-4.71122147e-27 -1.69713412e-26 4.05385720e-09] [ 4.71091748e-27 1.69709104e-26 -4.05385720e-09] [ 3.28243479e-27 1.18186499e-26 -2.82324852e-09] [-3.28236829e-27 -1.18181055e-26 2.82324852e-09] [ 3.28281045e-27 1.18188713e-26 -2.82324852e-09] [-3.28281045e-27 -1.18181055e-26 2.82324852e-09] [ 3.28292099e-27 1.18186799e-26 -2.82324852e-09] [-3.28242356e-27 -1.18185841e-26 2.82324852e-09] [-2.11044496e-27 -7.60498667e-27 1.81635969e-09] [ 2.11145363e-27 7.60376612e-27 -1.81635969e-09] [-2.11079040e-27 -7.60453196e-27 1.81635969e-09] [ 2.11167471e-27 7.60338320e-27 -1.81635969e-09] [-2.11112201e-27 -7.60434050e-27 1.81635969e-09] [ 2.11100284e-27 7.60348791e-27 -1.81635969e-09]] stress = [-2.38293821e-10 -2.38293821e-10 -4.49390435e-11 -7.05395098e-27 9.83598835e-27 5.46184985e-26] energy per atom = -7.369999999987207 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0