element(s): ['C'] AFLOW prototype label: A_cF240_202_h2i Parameter names: ['a', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['14.9028', '0.54695135', '0.26622863', '0.59565647', '0.79644753', '0.57883118', '0.67452263', '0.34523288', '0.048719901'] model name: EDIP_LAMMPS_LucasBertolusPizzagalli_2009_SiC__MO_634310164305_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C'] representative atom coordinates = [[0. 0.04695135 0.76622863] [0.59565647 0.79644753 0.57883118] [0.67452263 0.34523288 0.0487199 ]] spacegroup = 202 cell = [[14.9028, 0, 0], [0, 14.9028, 0], [0, 0, 14.9028]] ========================================= Step Time Energy fmax BFGS: 0 16:07:59 -1675.249213 2.068026 BFGS: 1 16:08:01 -1685.489866 1.828802 BFGS: 2 16:08:03 -1699.226599 1.399190 BFGS: 3 16:08:05 -1709.223818 0.967807 BFGS: 4 16:08:08 -1715.479255 0.536087 BFGS: 5 16:08:09 -1718.036415 0.352930 BFGS: 6 16:08:11 -1718.141619 0.324776 BFGS: 7 16:08:12 -1718.222172 0.007440 BFGS: 8 16:08:15 -1718.222253 0.005458 BFGS: 9 16:08:16 -1718.222311 0.006222 BFGS: 10 16:08:18 -1718.223451 0.018549 BFGS: 11 16:08:20 -1718.205963 0.251148 BFGS: 12 16:08:21 -1718.229479 0.061633 BFGS: 13 16:08:24 -1718.243293 0.098576 BFGS: 14 16:08:27 -1718.327536 0.172622 BFGS: 15 16:08:28 -1717.720655 0.559365 BFGS: 16 16:08:32 -1718.350948 0.172493 BFGS: 17 16:08:34 -1718.368493 0.172228 BFGS: 18 16:08:35 -1718.387871 0.235066 BFGS: 19 16:08:36 -1718.465438 0.127586 BFGS: 20 16:08:38 -1718.489122 0.099144 BFGS: 21 16:08:40 -1718.521823 0.021771 BFGS: 22 16:08:42 -1718.522390 0.014235 BFGS: 23 16:08:43 -1718.522890 0.005605 BFGS: 24 16:08:45 -1718.523053 0.003980 BFGS: 25 16:08:47 -1718.523118 0.001685 BFGS: 26 16:08:49 -1718.523125 0.000787 BFGS: 27 16:08:51 -1718.523126 0.000304 BFGS: 28 16:08:53 -1718.523127 0.000064 BFGS: 29 16:08:56 -1718.523127 0.000015 BFGS: 30 16:08:58 -1718.523127 0.000005 BFGS: 31 16:09:00 -1718.523127 0.000002 BFGS: 32 16:09:03 -1718.523127 0.000001 BFGS: 33 16:09:06 -1718.523127 0.000000 BFGS: 34 16:09:09 -1718.523127 0.000000 BFGS: 35 16:09:11 -1718.523127 0.000000 BFGS: 36 16:09:14 -1718.523127 0.000000 Minimization converged after 36 steps. Maximum force component: 6.980912887577348e-09 eV/Angstrom Maximum stress component: 3.8138732442207617e-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', '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', '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', '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', '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', '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 = [[0.00000000e+00 5.01789403e-02 7.48766289e-01] [0.00000000e+00 9.49821060e-01 7.48766289e-01] [2.17165277e-38 5.01789403e-02 2.51233711e-01] [1.19771090e-36 9.49821060e-01 2.51233711e-01] [7.48766289e-01 1.00000000e+00 5.01789403e-02] [7.48766289e-01 1.00000000e+00 9.49821060e-01] [2.51233711e-01 1.00000000e+00 5.01789403e-02] [2.51233711e-01 1.00000000e+00 9.49821060e-01] [5.01789403e-02 7.48766289e-01 0.00000000e+00] [9.49821060e-01 7.48766289e-01 0.00000000e+00] [5.01789403e-02 2.51233711e-01 0.00000000e+00] [9.49821060e-01 2.51233711e-01 3.52457383e-36] [0.00000000e+00 5.50178940e-01 2.48766289e-01] [0.00000000e+00 4.49821060e-01 2.48766289e-01] [0.00000000e+00 5.50178940e-01 7.51233711e-01] [9.76634965e-36 4.49821060e-01 7.51233711e-01] [7.48766289e-01 5.00000000e-01 5.50178940e-01] [7.48766289e-01 5.00000000e-01 4.49821060e-01] [2.51233711e-01 5.00000000e-01 5.50178940e-01] [2.51233711e-01 5.00000000e-01 4.49821060e-01] [5.01789403e-02 2.48766289e-01 5.00000000e-01] [9.49821060e-01 2.48766289e-01 5.00000000e-01] [5.01789403e-02 7.51233711e-01 5.00000000e-01] [9.49821060e-01 7.51233711e-01 5.00000000e-01] [5.00000000e-01 5.01789403e-02 2.48766289e-01] [5.00000000e-01 9.49821060e-01 2.48766289e-01] [5.00000000e-01 5.01789403e-02 7.51233711e-01] [5.00000000e-01 9.49821060e-01 7.51233711e-01] [2.48766289e-01 1.00000000e+00 5.50178940e-01] [2.48766289e-01 1.00000000e+00 4.49821060e-01] [7.51233711e-01 1.00000000e+00 5.50178940e-01] [7.51233711e-01 1.00000000e+00 4.49821060e-01] [5.50178940e-01 7.48766289e-01 5.00000000e-01] [4.49821060e-01 7.48766289e-01 5.00000000e-01] [5.50178940e-01 2.51233711e-01 5.00000000e-01] [4.49821060e-01 2.51233711e-01 5.00000000e-01] [5.00000000e-01 5.50178940e-01 7.48766289e-01] [5.00000000e-01 4.49821060e-01 7.48766289e-01] [5.00000000e-01 5.50178940e-01 2.51233711e-01] [5.00000000e-01 4.49821060e-01 2.51233711e-01] [2.48766289e-01 5.00000000e-01 5.01789403e-02] [2.48766289e-01 5.00000000e-01 9.49821060e-01] [7.51233711e-01 5.00000000e-01 5.01789403e-02] [7.51233711e-01 5.00000000e-01 9.49821060e-01] [5.50178940e-01 2.48766289e-01 0.00000000e+00] [4.49821060e-01 2.48766289e-01 0.00000000e+00] [5.50178940e-01 7.51233711e-01 0.00000000e+00] [4.49821060e-01 7.51233711e-01 3.14247228e-36] [6.01588775e-01 7.86625927e-01 5.79895245e-01] [3.98411225e-01 2.13374073e-01 5.79895245e-01] [3.98411225e-01 7.86625927e-01 4.20104755e-01] [6.01588775e-01 2.13374073e-01 4.20104755e-01] [5.79895245e-01 6.01588775e-01 7.86625927e-01] [5.79895245e-01 3.98411225e-01 2.13374073e-01] [4.20104755e-01 3.98411225e-01 7.86625927e-01] [4.20104755e-01 6.01588775e-01 2.13374073e-01] [7.86625927e-01 5.79895245e-01 6.01588775e-01] [2.13374073e-01 5.79895245e-01 3.98411225e-01] [7.86625927e-01 4.20104755e-01 3.98411225e-01] [2.13374073e-01 4.20104755e-01 6.01588775e-01] [6.01588775e-01 2.86625927e-01 7.98952453e-02] [3.98411225e-01 7.13374073e-01 7.98952453e-02] [3.98411225e-01 2.86625927e-01 9.20104755e-01] [6.01588775e-01 7.13374073e-01 9.20104755e-01] [5.79895245e-01 1.01588775e-01 2.86625927e-01] [5.79895245e-01 8.98411225e-01 7.13374073e-01] [4.20104755e-01 8.98411225e-01 2.86625927e-01] [4.20104755e-01 1.01588775e-01 7.13374073e-01] [7.86625927e-01 7.98952453e-02 1.01588775e-01] [2.13374073e-01 7.98952453e-02 8.98411225e-01] [7.86625927e-01 9.20104755e-01 8.98411225e-01] [2.13374073e-01 9.20104755e-01 1.01588775e-01] [1.01588775e-01 7.86625927e-01 7.98952453e-02] [8.98411225e-01 2.13374073e-01 7.98952453e-02] [8.98411225e-01 7.86625927e-01 9.20104755e-01] [1.01588775e-01 2.13374073e-01 9.20104755e-01] [7.98952453e-02 6.01588775e-01 2.86625927e-01] [7.98952453e-02 3.98411225e-01 7.13374073e-01] [9.20104755e-01 3.98411225e-01 2.86625927e-01] [9.20104755e-01 6.01588775e-01 7.13374073e-01] [2.86625927e-01 5.79895245e-01 1.01588775e-01] [7.13374073e-01 5.79895245e-01 8.98411225e-01] [2.86625927e-01 4.20104755e-01 8.98411225e-01] [7.13374073e-01 4.20104755e-01 1.01588775e-01] [1.01588775e-01 2.86625927e-01 5.79895245e-01] [8.98411225e-01 7.13374073e-01 5.79895245e-01] [8.98411225e-01 2.86625927e-01 4.20104755e-01] [1.01588775e-01 7.13374073e-01 4.20104755e-01] [7.98952453e-02 1.01588775e-01 7.86625927e-01] [7.98952453e-02 8.98411225e-01 2.13374073e-01] [9.20104755e-01 8.98411225e-01 7.86625927e-01] [9.20104755e-01 1.01588775e-01 2.13374073e-01] [2.86625927e-01 7.98952453e-02 6.01588775e-01] [7.13374073e-01 7.98952453e-02 3.98411225e-01] [2.86625927e-01 9.20104755e-01 3.98411225e-01] [7.13374073e-01 9.20104755e-01 6.01588775e-01] [3.98411225e-01 2.13374073e-01 4.20104755e-01] [6.01588775e-01 7.86625927e-01 4.20104755e-01] [6.01588775e-01 2.13374073e-01 5.79895245e-01] [3.98411225e-01 7.86625927e-01 5.79895245e-01] [4.20104755e-01 3.98411225e-01 2.13374073e-01] [4.20104755e-01 6.01588775e-01 7.86625927e-01] [5.79895245e-01 6.01588775e-01 2.13374073e-01] [5.79895245e-01 3.98411225e-01 7.86625927e-01] [2.13374073e-01 4.20104755e-01 3.98411225e-01] [7.86625927e-01 4.20104755e-01 6.01588775e-01] [2.13374073e-01 5.79895245e-01 6.01588775e-01] [7.86625927e-01 5.79895245e-01 3.98411225e-01] [3.98411225e-01 7.13374073e-01 9.20104755e-01] [6.01588775e-01 2.86625927e-01 9.20104755e-01] [6.01588775e-01 7.13374073e-01 7.98952453e-02] [3.98411225e-01 2.86625927e-01 7.98952453e-02] [4.20104755e-01 8.98411225e-01 7.13374073e-01] [4.20104755e-01 1.01588775e-01 2.86625927e-01] [5.79895245e-01 1.01588775e-01 7.13374073e-01] [5.79895245e-01 8.98411225e-01 2.86625927e-01] [2.13374073e-01 9.20104755e-01 8.98411225e-01] [7.86625927e-01 9.20104755e-01 1.01588775e-01] [2.13374073e-01 7.98952453e-02 1.01588775e-01] [7.86625927e-01 7.98952453e-02 8.98411225e-01] [8.98411225e-01 2.13374073e-01 9.20104755e-01] [1.01588775e-01 7.86625927e-01 9.20104755e-01] [1.01588775e-01 2.13374073e-01 7.98952453e-02] [8.98411225e-01 7.86625927e-01 7.98952453e-02] [9.20104755e-01 3.98411225e-01 7.13374073e-01] [9.20104755e-01 6.01588775e-01 2.86625927e-01] [7.98952453e-02 6.01588775e-01 7.13374073e-01] [7.98952453e-02 3.98411225e-01 2.86625927e-01] [7.13374073e-01 4.20104755e-01 8.98411225e-01] [2.86625927e-01 4.20104755e-01 1.01588775e-01] [7.13374073e-01 5.79895245e-01 1.01588775e-01] [2.86625927e-01 5.79895245e-01 8.98411225e-01] [8.98411225e-01 7.13374073e-01 4.20104755e-01] [1.01588775e-01 2.86625927e-01 4.20104755e-01] [1.01588775e-01 7.13374073e-01 5.79895245e-01] [8.98411225e-01 2.86625927e-01 5.79895245e-01] [9.20104755e-01 8.98411225e-01 2.13374073e-01] [9.20104755e-01 1.01588775e-01 7.86625927e-01] [7.98952453e-02 1.01588775e-01 2.13374073e-01] [7.98952453e-02 8.98411225e-01 7.86625927e-01] [7.13374073e-01 9.20104755e-01 3.98411225e-01] [2.86625927e-01 9.20104755e-01 6.01588775e-01] [7.13374073e-01 7.98952453e-02 6.01588775e-01] [2.86625927e-01 7.98952453e-02 3.98411225e-01] [6.85254208e-01 3.37740615e-01 5.14627760e-02] [3.14745792e-01 6.62259385e-01 5.14627760e-02] [3.14745792e-01 3.37740615e-01 9.48537224e-01] [6.85254208e-01 6.62259385e-01 9.48537224e-01] [5.14627760e-02 6.85254208e-01 3.37740615e-01] [5.14627760e-02 3.14745792e-01 6.62259385e-01] [9.48537224e-01 3.14745792e-01 3.37740615e-01] [9.48537224e-01 6.85254208e-01 6.62259385e-01] [3.37740615e-01 5.14627760e-02 6.85254208e-01] [6.62259385e-01 5.14627760e-02 3.14745792e-01] [3.37740615e-01 9.48537224e-01 3.14745792e-01] [6.62259385e-01 9.48537224e-01 6.85254208e-01] [6.85254208e-01 8.37740615e-01 5.51462776e-01] [3.14745792e-01 1.62259385e-01 5.51462776e-01] [3.14745792e-01 8.37740615e-01 4.48537224e-01] [6.85254208e-01 1.62259385e-01 4.48537224e-01] [5.14627760e-02 1.85254208e-01 8.37740615e-01] [5.14627760e-02 8.14745792e-01 1.62259385e-01] [9.48537224e-01 8.14745792e-01 8.37740615e-01] [9.48537224e-01 1.85254208e-01 1.62259385e-01] [3.37740615e-01 5.51462776e-01 1.85254208e-01] [6.62259385e-01 5.51462776e-01 8.14745792e-01] [3.37740615e-01 4.48537224e-01 8.14745792e-01] [6.62259385e-01 4.48537224e-01 1.85254208e-01] [1.85254208e-01 3.37740615e-01 5.51462776e-01] [8.14745792e-01 6.62259385e-01 5.51462776e-01] [8.14745792e-01 3.37740615e-01 4.48537224e-01] [1.85254208e-01 6.62259385e-01 4.48537224e-01] [5.51462776e-01 6.85254208e-01 8.37740615e-01] [5.51462776e-01 3.14745792e-01 1.62259385e-01] [4.48537224e-01 3.14745792e-01 8.37740615e-01] [4.48537224e-01 6.85254208e-01 1.62259385e-01] [8.37740615e-01 5.14627760e-02 1.85254208e-01] [1.62259385e-01 5.14627760e-02 8.14745792e-01] [8.37740615e-01 9.48537224e-01 8.14745792e-01] [1.62259385e-01 9.48537224e-01 1.85254208e-01] [1.85254208e-01 8.37740615e-01 5.14627760e-02] 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[6.62259385e-01 5.14627760e-02 6.85254208e-01] [3.37740615e-01 5.14627760e-02 3.14745792e-01] [3.14745792e-01 1.62259385e-01 4.48537224e-01] [6.85254208e-01 8.37740615e-01 4.48537224e-01] [6.85254208e-01 1.62259385e-01 5.51462776e-01] [3.14745792e-01 8.37740615e-01 5.51462776e-01] [9.48537224e-01 8.14745792e-01 1.62259385e-01] [9.48537224e-01 1.85254208e-01 8.37740615e-01] [5.14627760e-02 1.85254208e-01 1.62259385e-01] [5.14627760e-02 8.14745792e-01 8.37740615e-01] [6.62259385e-01 4.48537224e-01 8.14745792e-01] [3.37740615e-01 4.48537224e-01 1.85254208e-01] [6.62259385e-01 5.51462776e-01 1.85254208e-01] [3.37740615e-01 5.51462776e-01 8.14745792e-01] [8.14745792e-01 6.62259385e-01 4.48537224e-01] [1.85254208e-01 3.37740615e-01 4.48537224e-01] [1.85254208e-01 6.62259385e-01 5.51462776e-01] [8.14745792e-01 3.37740615e-01 5.51462776e-01] [4.48537224e-01 3.14745792e-01 1.62259385e-01] [4.48537224e-01 6.85254208e-01 8.37740615e-01] [5.51462776e-01 6.85254208e-01 1.62259385e-01] 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-8.12979219e-10] [ 8.12979219e-10 -3.65500398e-10 -3.84108011e-10] [ 8.12979219e-10 3.65500398e-10 3.84108011e-10] [-8.12979219e-10 3.65500398e-10 -3.84108011e-10] [-8.12979219e-10 -3.65500398e-10 3.84108011e-10] [-3.84108011e-10 8.12979219e-10 -3.65500398e-10] [ 3.84108011e-10 8.12979219e-10 3.65500398e-10] [-3.84108011e-10 -8.12979219e-10 3.65500398e-10] [ 3.84108011e-10 -8.12979219e-10 -3.65500398e-10] [ 3.65500398e-10 3.84108011e-10 -8.12979219e-10] [-3.65500398e-10 -3.84108011e-10 -8.12979219e-10] [-3.65500398e-10 3.84108011e-10 8.12979219e-10] [ 3.65500398e-10 -3.84108011e-10 8.12979219e-10] [-8.12979219e-10 3.65500398e-10 3.84108011e-10] [-8.12979219e-10 -3.65500398e-10 -3.84108011e-10] [ 8.12979219e-10 -3.65500398e-10 3.84108011e-10] [ 8.12979219e-10 3.65500398e-10 -3.84108011e-10] [ 3.84108011e-10 -8.12979219e-10 3.65500398e-10] [-3.84108011e-10 -8.12979219e-10 -3.65500398e-10] [ 3.84108011e-10 8.12979219e-10 -3.65500398e-10] [-3.84108011e-10 8.12979219e-10 3.65500398e-10] [ 3.65500398e-10 3.84108011e-10 -8.12979219e-10] [-3.65500398e-10 -3.84108011e-10 -8.12979219e-10] [-3.65500398e-10 3.84108011e-10 8.12979219e-10] [ 3.65500398e-10 -3.84108011e-10 8.12979219e-10] [-8.12979219e-10 3.65500398e-10 3.84108011e-10] [-8.12979219e-10 -3.65500398e-10 -3.84108011e-10] [ 8.12979219e-10 -3.65500398e-10 3.84108011e-10] [ 8.12979219e-10 3.65500398e-10 -3.84108011e-10] [ 3.84108011e-10 -8.12979219e-10 3.65500398e-10] [-3.84108011e-10 -8.12979219e-10 -3.65500398e-10] [ 3.84108011e-10 8.12979219e-10 -3.65500398e-10] [-3.84108011e-10 8.12979219e-10 3.65500398e-10] [ 3.65500398e-10 3.84108011e-10 -8.12979219e-10] [-3.65500398e-10 -3.84108011e-10 -8.12979219e-10] [-3.65500398e-10 3.84108011e-10 8.12979219e-10] [ 3.65500398e-10 -3.84108011e-10 8.12979219e-10] [-8.12979219e-10 3.65500398e-10 3.84108011e-10] [-8.12979219e-10 -3.65500398e-10 -3.84108011e-10] [ 8.12979219e-10 -3.65500398e-10 3.84108011e-10] [ 8.12979219e-10 3.65500398e-10 -3.84108011e-10] [ 3.84108011e-10 -8.12979219e-10 3.65500398e-10] [-3.84108011e-10 -8.12979219e-10 -3.65500398e-10] [ 3.84108011e-10 8.12979219e-10 -3.65500398e-10] [-3.84108011e-10 8.12979219e-10 3.65500398e-10] [ 3.65500398e-10 3.84108011e-10 -8.12979219e-10] [-3.65500398e-10 -3.84108011e-10 -8.12979219e-10] [-3.65500398e-10 3.84108011e-10 8.12979219e-10] [ 3.65500398e-10 -3.84108011e-10 8.12979219e-10] [-8.12979219e-10 3.65500398e-10 3.84108011e-10] [-8.12979219e-10 -3.65500398e-10 -3.84108011e-10] [ 8.12979219e-10 -3.65500398e-10 3.84108011e-10] [ 8.12979219e-10 3.65500398e-10 -3.84108011e-10] [ 3.84108011e-10 -8.12979219e-10 3.65500398e-10] [-3.84108011e-10 -8.12979219e-10 -3.65500398e-10] [ 3.84108011e-10 8.12979219e-10 -3.65500398e-10] [-3.84108011e-10 8.12979219e-10 3.65500398e-10]] stress = [-3.81387324e-11 -3.81387324e-11 -3.81387324e-11 0.00000000e+00 0.00000000e+00 -1.47705169e-34] energy per atom = -7.160513028244625 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0