element(s): ['C'] AFLOW prototype label: A_oC16_65_mn Parameter names: ['a', 'b/a', 'c/a', 'z1', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['4.883', '1.1391972', '0.87542494', '0.15709997', '0.85013575', '0.6807677'] Parameter values for parameter set 1: ['4.9133', '1.1162152', '1.3733336', '0.10134088', '0.12560938', '0.81864012'] model name: Tersoff_LAMMPS_Tersoff_1988_C__MO_579868029681_004 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C'] representative atom coordinates = [[0.25 0.25 0.15709997] [0. 0.85013575 0.6807677 ]] spacegroup = 65 cell = [[4.883, 0, 0], [0, 5.5627, 0], [0, 0, 4.2747]] ========================================= Step Time Energy fmax BFGS: 0 16:40:04 -110.773893 5.456998 BFGS: 1 16:40:05 -111.376830 2.413597 BFGS: 2 16:40:05 -111.709999 2.416507 BFGS: 3 16:40:05 -111.858057 2.326533 BFGS: 4 16:40:05 -111.988037 2.173588 BFGS: 5 16:40:06 -112.107253 2.004725 BFGS: 6 16:40:06 -112.219060 1.829164 BFGS: 7 16:40:06 -112.323364 1.650889 BFGS: 8 16:40:06 -112.419647 1.472078 BFGS: 9 16:40:06 -112.507488 1.293995 BFGS: 10 16:40:06 -112.586629 1.117399 BFGS: 11 16:40:06 -112.656936 0.942768 BFGS: 12 16:40:06 -112.718363 0.770421 BFGS: 13 16:40:06 -112.770929 0.616194 BFGS: 14 16:40:06 -112.814707 0.585125 BFGS: 15 16:40:06 -112.849831 0.551562 BFGS: 16 16:40:06 -112.876530 0.514981 BFGS: 17 16:40:06 -112.895232 0.474363 BFGS: 18 16:40:06 -112.906963 0.427208 BFGS: 19 16:40:07 -112.913597 0.390387 BFGS: 20 16:40:07 -112.924050 0.364507 BFGS: 21 16:40:07 -112.936687 0.397706 BFGS: 22 16:40:07 -112.951266 0.404093 BFGS: 23 16:40:07 -112.967103 0.389468 BFGS: 24 16:40:07 -112.983369 0.356974 BFGS: 25 16:40:07 -112.999104 0.308582 BFGS: 26 16:40:07 -113.013246 0.245590 BFGS: 27 16:40:07 -113.024678 0.168575 BFGS: 28 16:40:08 -113.032210 0.096143 BFGS: 29 16:40:08 -113.034467 0.057259 BFGS: 30 16:40:08 -113.034545 0.053076 BFGS: 31 16:40:08 -113.034748 0.035065 BFGS: 32 16:40:08 -113.034828 0.027119 BFGS: 33 16:40:08 -113.035037 0.013758 BFGS: 34 16:40:08 -113.035096 0.004995 BFGS: 35 16:40:09 -113.035108 0.001207 BFGS: 36 16:40:09 -113.035108 0.000155 BFGS: 37 16:40:09 -113.035108 0.000042 BFGS: 38 16:40:09 -113.035108 0.000025 BFGS: 39 16:40:09 -113.035108 0.000004 BFGS: 40 16:40:09 -113.035108 0.000001 BFGS: 41 16:40:10 -113.035108 0.000000 BFGS: 42 16:40:10 -113.035108 0.000000 BFGS: 43 16:40:10 -113.035108 0.000000 Minimization converged after 43 steps. Maximum force component: 3.2322625877906357e-09 eV/Angstrom Maximum stress component: 1.1132245401065136e-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'] basis = [[0.25 0.25 0.16348942] [0.75 0.75 0.16348942] [0.75 0.25 0.83651058] [0.25 0.75 0.83651058] [0.75 0.75 0.83651058] [0.25 0.25 0.83651058] [0.25 0.75 0.16348942] [0.75 0.25 0.16348942] [1. 0.84505907 0.67819812] [1. 0.15494093 0.67819812] [1. 0.84505907 0.32180188] [1. 0.15494093 0.32180188] [0.5 0.34505907 0.67819812] [0.5 0.65494093 0.67819812] [0.5 0.34505907 0.32180188] [0.5 0.65494093 0.32180188]] cellpar = Cell([[4.857513908117207, 5.956845737907839e-37, 0.0], [-8.280071947755428e-36, 5.2432909529329015, 0.0], [0.0, 0.0, 4.48800828636798]]) forces = [[-2.39493926e-31 -7.75542609e-31 -1.34165257e-09] [-5.98734815e-32 5.17028406e-31 -1.34165257e-09] [-5.71534692e-66 3.61919884e-30 1.34165257e-09] [-5.98734815e-32 2.06811362e-30 1.34165257e-09] [ 2.44943439e-66 -1.55108522e-30 1.34165257e-09] [-5.98734815e-32 -7.75542609e-31 1.34165257e-09] [-1.19746963e-31 -1.55108522e-30 -1.34165257e-09] [ 5.98734815e-32 -1.03405681e-30 -1.34165257e-09] [-1.19746963e-31 3.23226259e-09 3.44330772e-10] [ 5.10430701e-45 -3.23226259e-09 3.44330772e-10] [-2.39493926e-31 3.23226259e-09 -3.44330772e-10] [ 5.10430701e-45 -3.23226259e-09 -3.44330772e-10] [-5.10430701e-45 3.23226259e-09 3.44330772e-10] [ 5.10430701e-45 -3.23226259e-09 3.44330772e-10] [-1.19746963e-31 3.23226259e-09 -3.44330772e-10] [ 5.10430701e-45 -3.23226259e-09 -3.44330772e-10]] stress = [1.09515062e-10 9.76208546e-11 1.11322454e-10 0.00000000e+00 0.00000000e+00 3.87161743e-33] energy per atom = -7.064694244859678 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C'] representative atom coordinates = [[0.25 0.25 0.10134088] [0. 0.12560938 0.81864012]] spacegroup = 65 cell = [[4.9133, 0, 0], [0, 5.4843, 0], [0, 0, 6.7476]] ========================================= Step Time Energy fmax BFGS: 0 16:40:19 -101.125512 7.010692 BFGS: 1 16:40:19 -103.448776 3.954466 BFGS: 2 16:40:19 -104.853901 2.824991 BFGS: 3 16:40:19 -105.805265 1.579309 BFGS: 4 16:40:19 -106.232680 1.016738 BFGS: 5 16:40:20 -106.280757 0.979028 BFGS: 6 16:40:20 -106.323099 0.908351 BFGS: 7 16:40:20 -106.381994 0.790388 BFGS: 8 16:40:20 -106.438373 0.664255 BFGS: 9 16:40:20 -106.492298 0.540787 BFGS: 10 16:40:20 -106.542108 0.468234 BFGS: 11 16:40:20 -106.585578 0.396957 BFGS: 12 16:40:20 -106.620179 0.325914 BFGS: 13 16:40:20 -106.643078 0.253744 BFGS: 14 16:40:20 -106.650799 0.212788 BFGS: 15 16:40:21 -106.652260 0.214520 BFGS: 16 16:40:21 -106.663562 0.179440 BFGS: 17 16:40:21 -106.671442 0.198257 BFGS: 18 16:40:21 -106.679468 0.183173 BFGS: 19 16:40:21 -106.685460 0.110608 BFGS: 20 16:40:21 -106.687294 0.022337 BFGS: 21 16:40:21 -106.687386 0.004526 BFGS: 22 16:40:21 -106.687394 0.000557 BFGS: 23 16:40:21 -106.687394 0.000381 BFGS: 24 16:40:21 -106.687394 0.000052 BFGS: 25 16:40:21 -106.687394 0.000019 BFGS: 26 16:40:21 -106.687394 0.000001 BFGS: 27 16:40:21 -106.687394 0.000000 BFGS: 28 16:40:21 -106.687394 0.000000 BFGS: 29 16:40:21 -106.687394 0.000000 Minimization converged after 29 steps. Maximum force component: 8.544465690540903e-10 eV/Angstrom Maximum stress component: 2.0335724829015856e-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'] basis = [[2.50000000e-01 2.50000000e-01 1.08324349e-01] [7.50000000e-01 7.50000000e-01 1.08324349e-01] [7.50000000e-01 2.50000000e-01 8.91675651e-01] [2.50000000e-01 7.50000000e-01 8.91675651e-01] [7.50000000e-01 7.50000000e-01 8.91675651e-01] [2.50000000e-01 2.50000000e-01 8.91675651e-01] [2.50000000e-01 7.50000000e-01 1.08324349e-01] [7.50000000e-01 2.50000000e-01 1.08324349e-01] [9.03851199e-17 1.42672320e-01 7.91570434e-01] [9.03851199e-17 8.57327680e-01 7.91570434e-01] [9.03851199e-17 1.42672320e-01 2.08429566e-01] [9.03851199e-17 8.57327680e-01 2.08429566e-01] [5.00000000e-01 6.42672320e-01 7.91570434e-01] [5.00000000e-01 3.57327680e-01 7.91570434e-01] [5.00000000e-01 6.42672320e-01 2.08429566e-01] [5.00000000e-01 3.57327680e-01 2.08429566e-01]] cellpar = Cell([[4.8027973457282895, -1.576907615355185e-36, 0.0], [1.5397779430303354e-35, 5.26449859445636, 0.0], [0.0, 0.0, 6.8022577672100635]]) forces = [[-9.47184765e-31 -1.68713883e-30 7.60451229e-10] [-3.31514668e-30 -9.08459371e-31 7.60451229e-10] [ 1.18398096e-30 -3.24449776e-31 -7.60451229e-10] [ 5.20951621e-30 2.59559820e-30 -7.60451229e-10] [ 1.89436953e-30 -4.41251695e-30 -7.60451229e-10] [-9.47184765e-31 2.07647856e-30 -7.60451229e-10] [-2.84155430e-30 5.19119641e-31 7.60451229e-10] [-3.55194287e-30 -1.68713883e-30 7.60451229e-10] [ 2.36796191e-31 8.54446569e-10 8.68627253e-11] [-2.95995239e-31 -8.54446569e-10 8.68627253e-11] [ 2.49911356e-45 8.54446569e-10 -8.68627253e-11] [-2.49911356e-45 -8.54446569e-10 -8.68627253e-11] [ 4.90242115e-31 8.54446569e-10 8.68627253e-11] [-2.49911356e-45 -8.54446569e-10 8.68627253e-11] [ 2.49911356e-45 8.54446569e-10 -8.68627253e-11] [-2.49911356e-45 -8.54446569e-10 -8.68627253e-11]] stress = [-9.86804426e-12 -1.82201214e-11 -2.03357248e-11 0.00000000e+00 0.00000000e+00 -1.94997559e-33] energy per atom = -6.667962127953843 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0 Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 1