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: Sim_LAMMPS_EDIP_LucasBertolusPizzagalli_2009_SiC__SM_435704953434_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 15:00:54 -1675.249213 2.068026 BFGS: 1 15:00:55 -1685.489866 1.828802 BFGS: 2 15:00:55 -1699.226600 1.399190 BFGS: 3 15:00:56 -1709.223819 0.967807 BFGS: 4 15:00:56 -1715.479256 0.536087 BFGS: 5 15:00:56 -1718.036415 0.352930 BFGS: 6 15:00:57 -1718.141619 0.324776 BFGS: 7 15:00:57 -1718.222172 0.007440 BFGS: 8 15:00:58 -1718.222253 0.005458 BFGS: 9 15:01:00 -1718.222311 0.006222 BFGS: 10 15:01:02 -1718.223451 0.018549 BFGS: 11 15:01:04 -1718.205965 0.251144 BFGS: 12 15:01:06 -1718.229479 0.061634 BFGS: 13 15:01:08 -1718.243294 0.098578 BFGS: 14 15:01:10 -1718.327538 0.172624 BFGS: 15 15:01:12 -1717.720654 0.559330 BFGS: 16 15:01:14 -1718.350958 0.172490 BFGS: 17 15:01:15 -1718.368511 0.172220 BFGS: 18 15:01:17 -1718.387880 0.234994 BFGS: 19 15:01:18 -1718.465495 0.127525 BFGS: 20 15:01:19 -1718.489174 0.099073 BFGS: 21 15:01:20 -1718.521824 0.021759 BFGS: 22 15:01:22 -1718.522391 0.014227 BFGS: 23 15:01:23 -1718.522890 0.005603 BFGS: 24 15:01:25 -1718.523053 0.003978 BFGS: 25 15:01:26 -1718.523118 0.001683 BFGS: 26 15:01:27 -1718.523125 0.000786 BFGS: 27 15:01:29 -1718.523126 0.000304 BFGS: 28 15:01:30 -1718.523127 0.000064 BFGS: 29 15:01:31 -1718.523127 0.000015 BFGS: 30 15:01:33 -1718.523127 0.000005 BFGS: 31 15:01:35 -1718.523127 0.000002 BFGS: 32 15:01:37 -1718.523127 0.000001 BFGS: 33 15:01:39 -1718.523127 0.000000 BFGS: 34 15:01:40 -1718.523127 0.000000 BFGS: 35 15:01:41 -1718.523127 0.000000 BFGS: 36 15:01:43 -1718.523127 0.000000 Minimization converged after 36 steps. Maximum force component: 7.009789643164756e-09 eV/Angstrom Maximum stress component: 3.818424628740213e-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 = [[3.76937080e-35 5.01789403e-02 7.48766289e-01] [1.44111284e-35 9.49821060e-01 7.48766289e-01] [0.00000000e+00 5.01789403e-02 2.51233711e-01] [0.00000000e+00 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 3.46447502e-35] [9.49821060e-01 7.48766289e-01 1.69610327e-35] [5.01789403e-02 2.51233711e-01 0.00000000e+00] [9.49821060e-01 2.51233711e-01 0.00000000e+00] [3.76615534e-35 5.50178940e-01 2.48766289e-01] [1.10014275e-35 4.49821060e-01 2.48766289e-01] [0.00000000e+00 5.50178940e-01 7.51233711e-01] [4.47056378e-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 3.45076164e-35] [4.49821060e-01 2.48766289e-01 1.69226619e-35] [5.50178940e-01 7.51233711e-01 0.00000000e+00] [4.49821060e-01 7.51233711e-01 0.00000000e+00] [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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-8.17090645e-10] [ 8.17090645e-10 -3.68052473e-10 -3.86874279e-10] [ 8.17090645e-10 3.68052473e-10 3.86874279e-10] [-8.17090645e-10 3.68052473e-10 -3.86874279e-10] [-8.17090645e-10 -3.68052473e-10 3.86874279e-10] [-3.86874279e-10 8.17090645e-10 -3.68052473e-10] [ 3.86874279e-10 8.17090645e-10 3.68052473e-10] [-3.86874279e-10 -8.17090645e-10 3.68052473e-10] [ 3.86874279e-10 -8.17090645e-10 -3.68052473e-10] [ 3.68052473e-10 3.86874279e-10 -8.17090645e-10] [-3.68052473e-10 -3.86874279e-10 -8.17090645e-10] [-3.68052473e-10 3.86874279e-10 8.17090645e-10] [ 3.68052473e-10 -3.86874279e-10 8.17090645e-10] [-8.17090645e-10 3.68052473e-10 3.86874279e-10] [-8.17090645e-10 -3.68052473e-10 -3.86874279e-10] [ 8.17090645e-10 -3.68052473e-10 3.86874279e-10] [ 8.17090645e-10 3.68052473e-10 -3.86874279e-10] [ 3.86874279e-10 -8.17090645e-10 3.68052473e-10] [-3.86874279e-10 -8.17090645e-10 -3.68052473e-10] [ 3.86874279e-10 8.17090645e-10 -3.68052473e-10] [-3.86874279e-10 8.17090645e-10 3.68052473e-10] [ 3.68052473e-10 3.86874279e-10 -8.17090645e-10] [-3.68052473e-10 -3.86874279e-10 -8.17090645e-10] [-3.68052473e-10 3.86874279e-10 8.17090645e-10] [ 3.68052473e-10 -3.86874279e-10 8.17090645e-10] [-8.17090645e-10 3.68052473e-10 3.86874279e-10] [-8.17090645e-10 -3.68052473e-10 -3.86874279e-10] [ 8.17090645e-10 -3.68052473e-10 3.86874279e-10] [ 8.17090645e-10 3.68052473e-10 -3.86874279e-10] [ 3.86874279e-10 -8.17090645e-10 3.68052473e-10] [-3.86874279e-10 -8.17090645e-10 -3.68052473e-10] [ 3.86874279e-10 8.17090645e-10 -3.68052473e-10] [-3.86874279e-10 8.17090645e-10 3.68052473e-10] [ 3.68052473e-10 3.86874279e-10 -8.17090645e-10] [-3.68052473e-10 -3.86874279e-10 -8.17090645e-10] [-3.68052473e-10 3.86874279e-10 8.17090645e-10] [ 3.68052473e-10 -3.86874279e-10 8.17090645e-10] [-8.17090645e-10 3.68052473e-10 3.86874279e-10] [-8.17090645e-10 -3.68052473e-10 -3.86874279e-10] [ 8.17090645e-10 -3.68052473e-10 3.86874279e-10] [ 8.17090645e-10 3.68052473e-10 -3.86874279e-10] [ 3.86874279e-10 -8.17090645e-10 3.68052473e-10] [-3.86874279e-10 -8.17090645e-10 -3.68052473e-10] [ 3.86874279e-10 8.17090645e-10 -3.68052473e-10] [-3.86874279e-10 8.17090645e-10 3.68052473e-10] [ 3.68052473e-10 3.86874279e-10 -8.17090645e-10] [-3.68052473e-10 -3.86874279e-10 -8.17090645e-10] [-3.68052473e-10 3.86874279e-10 8.17090645e-10] [ 3.68052473e-10 -3.86874279e-10 8.17090645e-10] [-8.17090645e-10 3.68052473e-10 3.86874279e-10] [-8.17090645e-10 -3.68052473e-10 -3.86874279e-10] [ 8.17090645e-10 -3.68052473e-10 3.86874279e-10] [ 8.17090645e-10 3.68052473e-10 -3.86874279e-10] [ 3.86874279e-10 -8.17090645e-10 3.68052473e-10] [-3.86874279e-10 -8.17090645e-10 -3.68052473e-10] [ 3.86874279e-10 8.17090645e-10 -3.68052473e-10] [-3.86874279e-10 8.17090645e-10 3.68052473e-10]] stress = [-3.81842463e-11 -3.81842463e-11 -3.81842463e-11 0.00000000e+00 0.00000000e+00 2.46787986e-64] energy per atom = -7.1605130282445995 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0