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 16:30:58 -110.773893 5.4570 BFGS: 1 16:30:58 -111.376830 2.4136 BFGS: 2 16:30:58 -111.709999 2.4165 BFGS: 3 16:30:58 -111.858057 2.3265 BFGS: 4 16:30:58 -111.988037 2.1736 BFGS: 5 16:30:58 -112.107253 2.0047 BFGS: 6 16:30:58 -112.219060 1.8292 BFGS: 7 16:30:58 -112.323364 1.6509 BFGS: 8 16:30:58 -112.419647 1.4721 BFGS: 9 16:30:58 -112.507488 1.2940 BFGS: 10 16:30:58 -112.586629 1.1174 BFGS: 11 16:30:58 -112.656936 0.9428 BFGS: 12 16:30:58 -112.718363 0.7704 BFGS: 13 16:30:58 -112.770929 0.6162 BFGS: 14 16:30:58 -112.814707 0.5851 BFGS: 15 16:30:58 -112.849831 0.5516 BFGS: 16 16:30:58 -112.876530 0.5150 BFGS: 17 16:30:58 -112.895232 0.4744 BFGS: 18 16:30:58 -112.906963 0.4272 BFGS: 19 16:30:58 -112.913597 0.3904 BFGS: 20 16:30:58 -112.924050 0.3645 BFGS: 21 16:30:58 -112.936687 0.3977 BFGS: 22 16:30:58 -112.951266 0.4041 BFGS: 23 16:30:58 -112.967103 0.3895 BFGS: 24 16:30:58 -112.983369 0.3570 BFGS: 25 16:30:58 -112.999104 0.3086 BFGS: 26 16:30:58 -113.013246 0.2456 BFGS: 27 16:30:58 -113.024678 0.1686 BFGS: 28 16:30:58 -113.032210 0.0961 BFGS: 29 16:30:58 -113.034467 0.0573 BFGS: 30 16:30:58 -113.034545 0.0531 BFGS: 31 16:30:58 -113.034748 0.0351 BFGS: 32 16:30:58 -113.034828 0.0271 BFGS: 33 16:30:58 -113.035037 0.0138 BFGS: 34 16:30:58 -113.035096 0.0050 BFGS: 35 16:30:58 -113.035108 0.0012 BFGS: 36 16:30:58 -113.035108 0.0002 BFGS: 37 16:30:58 -113.035108 0.0000 BFGS: 38 16:30:58 -113.035108 0.0000 BFGS: 39 16:30:58 -113.035108 0.0000 BFGS: 40 16:30:58 -113.035108 0.0000 BFGS: 41 16:30:58 -113.035108 0.0000 BFGS: 42 16:30:58 -113.035108 0.0000 BFGS: 43 16:30:58 -113.035108 0.0000 Minimization converged after 43 steps. Maximum force component: 3.2322848304150446e-09 eV/Angstrom Maximum stress component: 1.1132034830410542e-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, -1.1963685891663405e-37, 0.0], [2.600602112136812e-37, 5.243290952932902, 0.0], [0.0, 0.0, 4.488008286367979]]) forces = [[-2.39493926e-31 5.89855255e-69 -1.34165684e-09] [ 4.78987852e-31 1.29257101e-31 -1.34165684e-09] [-2.39493926e-31 -3.23142754e-32 1.34165684e-09] [-6.41097918e-69 -1.29257101e-31 1.34165684e-09] [-6.41097918e-69 -1.29257101e-31 1.34165684e-09] [-4.78987852e-31 1.17971051e-68 1.34165684e-09] [ 1.49683704e-31 1.29257101e-31 -1.34165684e-09] [ 8.98102223e-32 3.23142754e-32 -1.34165684e-09] [ 1.79620445e-31 3.23228483e-09 3.44353497e-10] [-3.59240889e-31 -3.23228483e-09 3.44353497e-10] [ 1.19746963e-31 3.23228483e-09 -3.44353497e-10] [ 2.69430667e-31 -3.23228483e-09 -3.44353497e-10] [-2.39493926e-31 3.23228483e-09 3.44353497e-10] [-1.19746963e-31 -3.23228483e-09 3.44353497e-10] [ 2.39493926e-31 3.23228483e-09 -3.44353497e-10] [ 2.39493926e-31 -3.23228483e-09 -3.44353497e-10]] stress = [1.09514410e-10 9.76217288e-11 1.11320348e-10 0.00000000e+00 0.00000000e+00 2.09753530e-49] 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 16:31:03 -101.125512 7.0107 BFGS: 1 16:31:03 -103.448776 3.9545 BFGS: 2 16:31:03 -104.853901 2.8250 BFGS: 3 16:31:03 -105.805265 1.5793 BFGS: 4 16:31:03 -106.232680 1.0167 BFGS: 5 16:31:03 -106.280757 0.9790 BFGS: 6 16:31:03 -106.323099 0.9084 BFGS: 7 16:31:03 -106.381994 0.7904 BFGS: 8 16:31:03 -106.438373 0.6643 BFGS: 9 16:31:03 -106.492298 0.5408 BFGS: 10 16:31:03 -106.542108 0.4682 BFGS: 11 16:31:03 -106.585578 0.3970 BFGS: 12 16:31:03 -106.620179 0.3259 BFGS: 13 16:31:03 -106.643078 0.2537 BFGS: 14 16:31:03 -106.650799 0.2128 BFGS: 15 16:31:03 -106.652260 0.2145 BFGS: 16 16:31:03 -106.663562 0.1794 BFGS: 17 16:31:03 -106.671442 0.1983 BFGS: 18 16:31:03 -106.679468 0.1832 BFGS: 19 16:31:03 -106.685460 0.1106 BFGS: 20 16:31:03 -106.687294 0.0223 BFGS: 21 16:31:03 -106.687386 0.0045 BFGS: 22 16:31:03 -106.687394 0.0006 BFGS: 23 16:31:03 -106.687394 0.0004 BFGS: 24 16:31:03 -106.687394 0.0001 BFGS: 25 16:31:03 -106.687394 0.0000 BFGS: 26 16:31:03 -106.687394 0.0000 BFGS: 27 16:31:03 -106.687394 0.0000 BFGS: 28 16:31:03 -106.687394 0.0000 BFGS: 29 16:31:03 -106.687394 0.0000 Minimization converged after 29 steps. Maximum force component: 8.5451373754708e-10 eV/Angstrom Maximum stress component: 2.033481594487906e-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([[4.802797345728295, 3.1174110105488536e-36, 0.0], [9.381675617478265e-37, 5.264498594456367, 0.0], [0.0, 0.0, 6.802257767210167]]) forces = [[-2.84155430e-30 1.42757901e-30 7.60260480e-10] [ 9.47184765e-31 -2.59559820e-31 7.60260480e-10] [ 1.30237905e-30 1.16801919e-30 -7.60260480e-10] [-1.18398096e-30 -2.59559820e-31 -7.60260480e-10] [-1.89436953e-30 -1.16801919e-30 -7.60260480e-10] [ 2.84155430e-30 2.59559820e-31 -7.60260480e-10] [-1.89436953e-30 -1.03823928e-30 7.60260480e-10] [ 1.53917524e-30 1.29779910e-30 7.60260480e-10] [-1.42077715e-30 8.54513738e-10 8.67670658e-11] [-4.73592383e-31 -8.54513738e-10 8.67670658e-11] [ 4.73592383e-31 8.54513738e-10 -8.67670658e-11] [ 4.73592383e-31 -8.54513738e-10 -8.67670658e-11] [-1.42077715e-30 8.54513738e-10 8.67670658e-11] [-4.73592383e-31 -8.54513738e-10 8.67670658e-11] [ 4.73592383e-31 8.54513738e-10 -8.67670658e-11] [ 4.73592383e-31 -8.54513738e-10 -8.67670658e-11]] stress = [-9.86194028e-12 -1.82184353e-11 -2.03348159e-11 0.00000000e+00 0.00000000e+00 -2.14339525e-48] energy per atom = -6.667962127953842 =============================================== 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