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_1989_SiC__MO_171585019474_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 16:40:02 -110.773893 5.456998 BFGS: 1 16:40:02 -111.376830 2.413597 BFGS: 2 16:40:02 -111.709999 2.416507 BFGS: 3 16:40:02 -111.858057 2.326533 BFGS: 4 16:40:02 -111.988037 2.173588 BFGS: 5 16:40:02 -112.107253 2.004725 BFGS: 6 16:40:02 -112.219060 1.829164 BFGS: 7 16:40:02 -112.323364 1.650889 BFGS: 8 16:40:02 -112.419647 1.472078 BFGS: 9 16:40:02 -112.507488 1.293995 BFGS: 10 16:40:03 -112.586629 1.117399 BFGS: 11 16:40:03 -112.656936 0.942768 BFGS: 12 16:40:03 -112.718363 0.770421 BFGS: 13 16:40:03 -112.770929 0.616194 BFGS: 14 16:40:03 -112.814707 0.585125 BFGS: 15 16:40:03 -112.849831 0.551562 BFGS: 16 16:40:03 -112.876530 0.514981 BFGS: 17 16:40:03 -112.895232 0.474363 BFGS: 18 16:40:03 -112.906963 0.427208 BFGS: 19 16:40:04 -112.913597 0.390387 BFGS: 20 16:40:04 -112.924050 0.364507 BFGS: 21 16:40:04 -112.936687 0.397706 BFGS: 22 16:40:04 -112.951266 0.404093 BFGS: 23 16:40:04 -112.967103 0.389468 BFGS: 24 16:40:04 -112.983369 0.356974 BFGS: 25 16:40:04 -112.999104 0.308582 BFGS: 26 16:40:04 -113.013246 0.245590 BFGS: 27 16:40:04 -113.024678 0.168575 BFGS: 28 16:40:04 -113.032210 0.096143 BFGS: 29 16:40:04 -113.034467 0.057259 BFGS: 30 16:40:04 -113.034545 0.053076 BFGS: 31 16:40:04 -113.034748 0.035065 BFGS: 32 16:40:04 -113.034828 0.027119 BFGS: 33 16:40:04 -113.035037 0.013758 BFGS: 34 16:40:04 -113.035096 0.004995 BFGS: 35 16:40:04 -113.035108 0.001207 BFGS: 36 16:40:04 -113.035108 0.000155 BFGS: 37 16:40:04 -113.035108 0.000042 BFGS: 38 16:40:04 -113.035108 0.000025 BFGS: 39 16:40:04 -113.035108 0.000004 BFGS: 40 16:40:04 -113.035108 0.000001 BFGS: 41 16:40:05 -113.035108 0.000000 BFGS: 42 16:40:05 -113.035108 0.000000 BFGS: 43 16:40:05 -113.035108 0.000000 Minimization converged after 43 steps. Maximum force component: 3.2322580895889187e-09 eV/Angstrom Maximum stress component: 1.1132147885872694e-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([[4.857513908117208, 1.858198636674888e-36, 0.0], [-5.68380251458871e-36, 5.2432909529329, 0.0], [0.0, 0.0, 4.488008286367979]]) forces = [[ 1.91595141e-30 7.32930129e-67 -1.34164837e-09] [-7.18481779e-31 -2.74848798e-67 -1.34164837e-09] [-2.39493926e-31 2.58514203e-31 1.34164837e-09] [-9.57975705e-31 2.58514203e-31 1.34164837e-09] [-5.60466200e-67 5.17028406e-31 1.34164837e-09] [-2.80233100e-67 2.58514203e-31 1.34164837e-09] [-9.57975705e-31 -3.66465065e-67 -1.34164837e-09] [-1.19746963e-30 -4.58081331e-67 -1.34164837e-09] [-2.39493926e-31 3.23225809e-09 3.44339470e-10] [ 3.50381408e-45 -3.23225809e-09 3.44339470e-10] [ 4.78987852e-31 3.23225809e-09 -3.44339470e-10] [-2.39493926e-31 -3.23225809e-09 -3.44339470e-10] [-3.50381408e-45 3.23225809e-09 3.44339470e-10] [ 3.50381408e-45 -3.23225809e-09 3.44339470e-10] [ 4.78987852e-31 3.23225809e-09 -3.44339470e-10] [-4.78987852e-31 -3.23225809e-09 -3.44339470e-10]] stress = [1.09516290e-10 9.76205011e-11 1.11321479e-10 0.00000000e+00 0.00000000e+00 7.74323486e-33] energy per atom = -7.064694244859679 =============================================== ==== 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 16:40:13 -101.125512 7.010692 BFGS: 1 16:40:13 -103.448776 3.954466 BFGS: 2 16:40:13 -104.853901 2.824991 BFGS: 3 16:40:13 -105.805265 1.579309 BFGS: 4 16:40:13 -106.232680 1.016738 BFGS: 5 16:40:14 -106.280757 0.979028 BFGS: 6 16:40:14 -106.323099 0.908351 BFGS: 7 16:40:14 -106.381994 0.790388 BFGS: 8 16:40:14 -106.438373 0.664255 BFGS: 9 16:40:14 -106.492298 0.540787 BFGS: 10 16:40:14 -106.542108 0.468234 BFGS: 11 16:40:14 -106.585578 0.396957 BFGS: 12 16:40:14 -106.620179 0.325914 BFGS: 13 16:40:14 -106.643078 0.253744 BFGS: 14 16:40:14 -106.650799 0.212788 BFGS: 15 16:40:14 -106.652260 0.214520 BFGS: 16 16:40:14 -106.663562 0.179440 BFGS: 17 16:40:14 -106.671442 0.198257 BFGS: 18 16:40:15 -106.679468 0.183173 BFGS: 19 16:40:15 -106.685460 0.110608 BFGS: 20 16:40:15 -106.687294 0.022337 BFGS: 21 16:40:15 -106.687386 0.004526 BFGS: 22 16:40:15 -106.687394 0.000557 BFGS: 23 16:40:15 -106.687394 0.000381 BFGS: 24 16:40:15 -106.687394 0.000052 BFGS: 25 16:40:15 -106.687394 0.000019 BFGS: 26 16:40:15 -106.687394 0.000001 BFGS: 27 16:40:15 -106.687394 0.000000 BFGS: 28 16:40:16 -106.687394 0.000000 BFGS: 29 16:40:16 -106.687394 0.000000 Minimization converged after 29 steps. Maximum force component: 8.545413255486182e-10 eV/Angstrom Maximum stress component: 2.0336060496452563e-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([[4.802797345728297, 1.1291411103699087e-36, 0.0], [-5.796686125066611e-36, 5.264498594456368, 0.0], [0.0, 0.0, 6.8022577672100635]]) forces = [[-9.47184765e-31 -2.59559820e-31 7.60248970e-10] [-1.42899346e-66 1.29779910e-30 7.60248970e-10] [ 4.73592383e-31 -5.19119641e-31 -7.60248970e-10] [ 1.89436953e-30 5.19119641e-31 -7.60248970e-10] [ 9.47184765e-31 1.03823928e-30 -7.60248970e-10] [ 0.00000000e+00 0.00000000e+00 -7.60248970e-10] [ 3.31514668e-30 2.59559820e-31 7.60248970e-10] [-1.42077715e-30 -3.89339731e-31 7.60248970e-10] [-9.40926806e-46 8.54541326e-10 8.67455066e-11] [ 4.73592383e-31 -8.54541326e-10 8.67455066e-11] [ 1.42077715e-30 8.54541326e-10 -8.67455066e-11] [ 9.47184765e-31 -8.54541326e-10 -8.67455066e-11] [-5.91990478e-31 8.54541326e-10 8.67455066e-11] [ 3.55194287e-31 -8.54541326e-10 8.67455066e-11] [ 1.89436953e-30 8.54541326e-10 -8.67455066e-11] [ 9.47184765e-31 -8.54541326e-10 -8.67455066e-11]] stress = [-9.86068023e-12 -1.82190318e-11 -2.03360605e-11 0.00000000e+00 0.00000000e+00 3.89995118e-33] energy per atom = -6.6679621279538415 =============================================== 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