element(s): ['Si'] AFLOW prototype label: A_tP106_137_a5g4h Parameter names: ['a', 'c/a', 'y2', 'z2', 'y3', 'z3', 'y4', 'z4', 'y5', 'z5', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.1614', '2.3850257', '0.93992864', '0.19609985', '0.87847441', '0.10226691', '0.13030281', '0.77487209', '0.98453855', '0.85341975', '0.13332475', '0.92680675', '0.43292986', '0.065760748', '0.72131569', '0.45643579', '0.87171028', '0.86152967', '0.57092716', '0.9958931', '0.93303081', '0.43052092', '0.13256247', '0.98508065'] model name: Tersoff_LAMMPS_ErhartAlbe_2005_SiC__MO_903987585848_005 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0. 0.18992864 0.94609985] [0. 0.12847441 0.85226691] [0. 0.38030281 0.52487209] [0. 0.23453855 0.60341975] [0. 0.38332475 0.67680675] [0.18292986 0.31576075 0.47131569] [0.20643579 0.12171028 0.61152967] [0.32092716 0.2458931 0.68303081] [0.18052092 0.38256247 0.73508065]] spacegroup = 137 cell = [[10.1614, 0, 0], [0, 10.1614, 0], [0, 0, 24.2352]] ========================================= Step Time Energy fmax BFGS: 0 09:50:13 -463.878744 0.545469 BFGS: 1 09:50:13 -464.036814 0.452575 BFGS: 2 09:50:13 -464.418239 0.302327 BFGS: 3 09:50:13 -464.504202 0.310884 BFGS: 4 09:50:13 -464.746386 0.270803 BFGS: 5 09:50:13 -464.818447 0.211929 BFGS: 6 09:50:13 -464.882126 0.193820 BFGS: 7 09:50:13 -464.922756 0.158863 BFGS: 8 09:50:13 -464.955560 0.147264 BFGS: 9 09:50:13 -464.972931 0.139867 BFGS: 10 09:50:13 -464.983685 0.135539 BFGS: 11 09:50:13 -464.990014 0.133957 BFGS: 12 09:50:14 -464.994632 0.133277 BFGS: 13 09:50:14 -464.998717 0.132266 BFGS: 14 09:50:14 -465.002837 0.130192 BFGS: 15 09:50:14 -465.006594 0.127192 BFGS: 16 09:50:14 -465.010008 0.123818 BFGS: 17 09:50:14 -465.013677 0.119999 BFGS: 18 09:50:14 -465.018568 0.114635 BFGS: 19 09:50:14 -465.025699 0.105820 BFGS: 20 09:50:15 -465.033893 0.094750 BFGS: 21 09:50:15 -465.042274 0.110396 BFGS: 22 09:50:15 -465.050434 0.120943 BFGS: 23 09:50:15 -465.057801 0.113610 BFGS: 24 09:50:16 -465.063830 0.085625 BFGS: 25 09:50:16 -465.067945 0.047429 BFGS: 26 09:50:16 -465.069680 0.032774 BFGS: 27 09:50:17 -465.071687 0.039362 BFGS: 28 09:50:17 -465.072727 0.040220 BFGS: 29 09:50:17 -465.073795 0.032335 BFGS: 30 09:50:18 -465.074538 0.029929 BFGS: 31 09:50:18 -465.075054 0.033086 BFGS: 32 09:50:18 -465.075371 0.034554 BFGS: 33 09:50:19 -465.075621 0.034536 BFGS: 34 09:50:19 -465.075827 0.033541 BFGS: 35 09:50:19 -465.076001 0.032396 BFGS: 36 09:50:19 -465.076153 0.031800 BFGS: 37 09:50:19 -465.076300 0.031944 BFGS: 38 09:50:19 -465.076454 0.032614 BFGS: 39 09:50:19 -465.076614 0.033261 BFGS: 40 09:50:19 -465.076768 0.033185 BFGS: 41 09:50:19 -465.076903 0.032077 BFGS: 42 09:50:19 -465.077036 0.030140 BFGS: 43 09:50:20 -465.077216 0.027346 BFGS: 44 09:50:20 -465.077514 0.023351 BFGS: 45 09:50:20 -465.078016 0.020205 BFGS: 46 09:50:20 -465.078773 0.025833 BFGS: 47 09:50:20 -465.079690 0.026047 BFGS: 48 09:50:20 -465.080571 0.026948 BFGS: 49 09:50:20 -465.081135 0.020262 BFGS: 50 09:50:20 -465.081400 0.012266 BFGS: 51 09:50:21 -465.081482 0.005583 BFGS: 52 09:50:21 -465.081504 0.003393 BFGS: 53 09:50:21 -465.081513 0.003469 BFGS: 54 09:50:21 -465.081518 0.002404 BFGS: 55 09:50:22 -465.081522 0.002145 BFGS: 56 09:50:22 -465.081526 0.002007 BFGS: 57 09:50:22 -465.081530 0.001940 BFGS: 58 09:50:23 -465.081534 0.001767 BFGS: 59 09:50:23 -465.081537 0.001237 BFGS: 60 09:50:23 -465.081538 0.000840 BFGS: 61 09:50:23 -465.081539 0.000673 BFGS: 62 09:50:24 -465.081539 0.000451 BFGS: 63 09:50:24 -465.081540 0.000470 BFGS: 64 09:50:25 -465.081540 0.000431 BFGS: 65 09:50:25 -465.081540 0.000475 BFGS: 66 09:50:25 -465.081540 0.000413 BFGS: 67 09:50:26 -465.081540 0.000218 BFGS: 68 09:50:27 -465.081540 0.000073 BFGS: 69 09:50:28 -465.081540 0.000030 BFGS: 70 09:50:28 -465.081540 0.000014 BFGS: 71 09:50:29 -465.081540 0.000005 BFGS: 72 09:50:29 -465.081540 0.000003 BFGS: 73 09:50:30 -465.081540 0.000001 BFGS: 74 09:50:30 -465.081540 0.000000 BFGS: 75 09:50:31 -465.081540 0.000000 BFGS: 76 09:50:31 -465.081540 0.000000 BFGS: 77 09:50:32 -465.081540 0.000000 BFGS: 78 09:50:32 -465.081540 0.000000 BFGS: 79 09:50:33 -465.081540 0.000000 BFGS: 80 09:50:33 -465.081540 0.000000 Minimization converged after 80 steps. Maximum force component: 9.072543917521002e-09 eV/Angstrom Maximum stress component: 2.7930978718674355e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[2.21178666e-33 2.17205715e-35 1.00120594e-32] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [5.49407876e-34 1.90872483e-01 9.46577603e-01] [3.61472907e-33 8.09127517e-01 9.46577603e-01] [3.09127517e-01 5.00000000e-01 4.46577603e-01] [6.90872483e-01 5.00000000e-01 4.46577603e-01] [5.00000000e-01 6.90872483e-01 5.53422397e-01] [5.00000000e-01 3.09127517e-01 5.53422397e-01] [1.90872483e-01 5.46628631e-33 5.34223971e-02] [8.09127517e-01 7.28838174e-33 5.34223971e-02] [1.28309914e-33 1.29439233e-01 8.52960546e-01] [0.00000000e+00 8.70560767e-01 8.52960546e-01] [3.70560767e-01 5.00000000e-01 3.52960546e-01] [6.29439233e-01 5.00000000e-01 3.52960546e-01] [5.00000000e-01 6.29439233e-01 6.47039454e-01] [5.00000000e-01 3.70560767e-01 6.47039454e-01] [1.29439233e-01 1.10088907e-32 1.47039454e-01] [8.70560767e-01 0.00000000e+00 1.47039454e-01] [3.59192911e-33 3.80595830e-01 5.23025252e-01] [4.44772307e-33 6.19404170e-01 5.23025252e-01] [1.19404170e-01 5.00000000e-01 2.30252517e-02] [8.80595830e-01 5.00000000e-01 2.30252517e-02] [5.00000000e-01 8.80595830e-01 9.76974748e-01] [5.00000000e-01 1.19404170e-01 9.76974748e-01] [3.80595830e-01 0.00000000e+00 4.76974748e-01] [6.19404170e-01 2.90008907e-33 4.76974748e-01] [2.07626253e-33 2.42255904e-01 6.03184970e-01] [0.00000000e+00 7.57744096e-01 6.03184970e-01] [2.57744096e-01 5.00000000e-01 1.03184970e-01] [7.42255904e-01 5.00000000e-01 1.03184970e-01] [5.00000000e-01 7.42255904e-01 8.96815030e-01] [5.00000000e-01 2.57744096e-01 8.96815030e-01] [2.42255904e-01 6.33440507e-33 3.96815030e-01] [7.57744096e-01 0.00000000e+00 3.96815030e-01] [0.00000000e+00 3.82507465e-01 6.80423912e-01] [0.00000000e+00 6.17492535e-01 6.80423912e-01] [1.17492535e-01 5.00000000e-01 1.80423912e-01] [8.82507465e-01 5.00000000e-01 1.80423912e-01] [5.00000000e-01 8.82507465e-01 8.19576088e-01] [5.00000000e-01 1.17492535e-01 8.19576088e-01] [3.82507465e-01 0.00000000e+00 3.19576088e-01] [6.17492535e-01 1.55688992e-32 3.19576088e-01] [1.83391943e-01 3.14503097e-01 4.71105351e-01] [8.16608057e-01 6.85496903e-01 4.71105351e-01] [1.85496903e-01 6.83391943e-01 9.71105351e-01] [8.14503097e-01 3.16608057e-01 9.71105351e-01] [3.16608057e-01 8.14503097e-01 2.88946486e-02] [6.83391943e-01 1.85496903e-01 2.88946486e-02] [3.14503097e-01 1.83391943e-01 5.28894649e-01] [6.85496903e-01 8.16608057e-01 5.28894649e-01] [3.16608057e-01 1.85496903e-01 2.88946486e-02] [6.83391943e-01 8.14503097e-01 2.88946486e-02] [3.14503097e-01 8.16608057e-01 5.28894649e-01] [6.85496903e-01 1.83391943e-01 5.28894649e-01] [1.83391943e-01 6.85496903e-01 4.71105351e-01] [8.16608057e-01 3.14503097e-01 4.71105351e-01] [1.85496903e-01 3.16608057e-01 9.71105351e-01] [8.14503097e-01 6.83391943e-01 9.71105351e-01] [2.01574985e-01 1.21838168e-01 6.09808800e-01] [7.98425015e-01 8.78161832e-01 6.09808800e-01] [3.78161832e-01 7.01574985e-01 1.09808800e-01] [6.21838168e-01 2.98425015e-01 1.09808800e-01] [2.98425015e-01 6.21838168e-01 8.90191200e-01] [7.01574985e-01 3.78161832e-01 8.90191200e-01] [1.21838168e-01 2.01574985e-01 3.90191200e-01] [8.78161832e-01 7.98425015e-01 3.90191200e-01] [2.98425015e-01 3.78161832e-01 8.90191200e-01] [7.01574985e-01 6.21838168e-01 8.90191200e-01] [1.21838168e-01 7.98425015e-01 3.90191200e-01] [8.78161832e-01 2.01574985e-01 3.90191200e-01] [2.01574985e-01 8.78161832e-01 6.09808800e-01] [7.98425015e-01 1.21838168e-01 6.09808800e-01] [3.78161832e-01 2.98425015e-01 1.09808800e-01] [6.21838168e-01 7.01574985e-01 1.09808800e-01] [3.24660497e-01 2.33959481e-01 6.80690592e-01] [6.75339503e-01 7.66040519e-01 6.80690592e-01] [2.66040519e-01 8.24660497e-01 1.80690592e-01] [7.33959481e-01 1.75339503e-01 1.80690592e-01] [1.75339503e-01 7.33959481e-01 8.19309408e-01] [8.24660497e-01 2.66040519e-01 8.19309408e-01] [2.33959481e-01 3.24660497e-01 3.19309408e-01] [7.66040519e-01 6.75339503e-01 3.19309408e-01] [1.75339503e-01 2.66040519e-01 8.19309408e-01] [8.24660497e-01 7.33959481e-01 8.19309408e-01] [2.33959481e-01 6.75339503e-01 3.19309408e-01] [7.66040519e-01 3.24660497e-01 3.19309408e-01] [3.24660497e-01 7.66040519e-01 6.80690592e-01] [6.75339503e-01 2.33959481e-01 6.80690592e-01] [2.66040519e-01 1.75339503e-01 1.80690592e-01] [7.33959481e-01 8.24660497e-01 1.80690592e-01] [1.92415322e-01 3.80559790e-01 7.33046143e-01] [8.07584678e-01 6.19440210e-01 7.33046143e-01] [1.19440210e-01 6.92415322e-01 2.33046143e-01] [8.80559790e-01 3.07584678e-01 2.33046143e-01] [3.07584678e-01 8.80559790e-01 7.66953857e-01] [6.92415322e-01 1.19440210e-01 7.66953857e-01] [3.80559790e-01 1.92415322e-01 2.66953857e-01] [6.19440210e-01 8.07584678e-01 2.66953857e-01] [3.07584678e-01 1.19440210e-01 7.66953857e-01] [6.92415322e-01 8.80559790e-01 7.66953857e-01] [3.80559790e-01 8.07584678e-01 2.66953857e-01] [6.19440210e-01 1.92415322e-01 2.66953857e-01] [1.92415322e-01 6.19440210e-01 7.33046143e-01] [8.07584678e-01 3.80559790e-01 7.33046143e-01] [1.19440210e-01 3.07584678e-01 2.33046143e-01] [8.80559790e-01 6.92415322e-01 2.33046143e-01]] cellpar = Cell([[10.094219333765187, 1.118555977172507e-36, -5.6900031736960563e-39], [-6.872498014398245e-37, 10.09421933376521, 4.876343572930486e-18], [-2.3686508668788846e-36, 1.1651186030994472e-17, 24.22090573208022]]) forces = [[-2.48841719e-31 -4.97683438e-31 5.97091426e-31] [-2.67451040e-67 4.97683438e-31 2.38836570e-30] [-3.73262578e-31 -1.78425433e-09 2.06164214e-09] [ 6.22104297e-32 1.78425433e-09 2.06164214e-09] [ 1.78425433e-09 9.91977904e-28 2.06164214e-09] [-1.78425433e-09 9.91977904e-28 2.06164214e-09] [ 3.23093801e-46 -1.78425433e-09 -2.06164214e-09] [-2.48841719e-31 1.78425433e-09 -2.06164214e-09] [-1.78425433e-09 -9.91977904e-28 -2.06164214e-09] [ 1.78425433e-09 -9.91977904e-28 -2.06164214e-09] [-2.48841719e-31 4.37171659e-09 -2.49119434e-09] [-7.46525156e-31 -4.37171659e-09 -2.49119434e-09] [-4.37171659e-09 -1.19836017e-27 -2.49119434e-09] [ 4.37171659e-09 -1.19836017e-27 -2.49119434e-09] [-5.41264771e-46 4.37171659e-09 2.49119434e-09] [ 4.97683438e-31 -4.37171659e-09 2.49119434e-09] [ 4.37171659e-09 1.19836017e-27 2.49119434e-09] [-4.37171659e-09 1.19836017e-27 2.49119434e-09] [ 3.73262578e-31 -9.07254392e-09 2.25463885e-09] [ 6.84314727e-31 9.07254392e-09 2.25463885e-09] [ 9.07254392e-09 1.08407021e-27 2.25463885e-09] [-9.07254392e-09 1.08307484e-27 2.25463885e-09] [ 8.38179932e-46 -9.07254392e-09 -2.25463885e-09] [-9.95366875e-31 9.07254392e-09 -2.25463885e-09] [-9.07254392e-09 -1.08456789e-27 -2.25463885e-09] [ 9.07254392e-09 -1.08506557e-27 -2.25463885e-09] [-4.97683438e-31 -6.72869813e-10 -2.06288503e-09] [ 1.55925731e-46 6.72869813e-10 -2.06288503e-09] [ 6.72869813e-10 -9.92824625e-28 -2.06288503e-09] [-6.72869813e-10 -9.92575783e-28 -2.06288503e-09] [-1.55925731e-46 -6.72869813e-10 2.06288503e-09] [ 4.97683438e-31 6.72869813e-10 2.06288503e-09] [-6.72869813e-10 9.92824625e-28 2.06288503e-09] [ 6.72869813e-10 9.92326941e-28 2.06288503e-09] [ 6.62085079e-46 -5.28431634e-09 -3.09130814e-09] [ 2.48841719e-31 5.28431634e-09 -3.09130814e-09] [ 5.28431634e-09 -1.48716238e-27 -3.09130814e-09] [-5.28431634e-09 -1.48691354e-27 -3.09130814e-09] [-4.97683438e-31 -5.28431634e-09 3.09130814e-09] [-6.62085079e-46 5.28431634e-09 3.09130814e-09] [-5.28431634e-09 1.48654028e-27 3.09130814e-09] [ 5.28431634e-09 1.48697575e-27 3.09130814e-09] [ 1.18548975e-09 -1.14794406e-09 1.26747241e-09] [-1.18548975e-09 1.14794406e-09 1.26747241e-09] [ 1.14794406e-09 1.18548975e-09 1.26747241e-09] [-1.14794406e-09 -1.18548975e-09 1.26747241e-09] [-1.18548975e-09 -1.14794406e-09 -1.26747241e-09] [ 1.18548975e-09 1.14794406e-09 -1.26747241e-09] [-1.14794406e-09 1.18548975e-09 -1.26747241e-09] [ 1.14794406e-09 -1.18548975e-09 -1.26747241e-09] [-1.18548975e-09 1.14794406e-09 -1.26747241e-09] [ 1.18548975e-09 -1.14794406e-09 -1.26747241e-09] [-1.14794406e-09 -1.18548975e-09 -1.26747241e-09] [ 1.14794406e-09 1.18548975e-09 -1.26747241e-09] [ 1.18548975e-09 1.14794406e-09 1.26747241e-09] [-1.18548975e-09 -1.14794406e-09 1.26747241e-09] [ 1.14794406e-09 -1.18548975e-09 1.26747241e-09] [-1.14794406e-09 1.18548975e-09 1.26747241e-09] [-3.32987976e-09 4.98889409e-09 -1.06258882e-09] [ 3.32987976e-09 -4.98889409e-09 -1.06258882e-09] [-4.98889409e-09 -3.32987976e-09 -1.06258882e-09] [ 4.98889409e-09 3.32987976e-09 -1.06258882e-09] [ 3.32987976e-09 4.98889409e-09 1.06258882e-09] [-3.32987976e-09 -4.98889409e-09 1.06258882e-09] [ 4.98889409e-09 -3.32987976e-09 1.06258882e-09] [-4.98889409e-09 3.32987976e-09 1.06258882e-09] [ 3.32987976e-09 -4.98889409e-09 1.06258882e-09] [-3.32987976e-09 4.98889409e-09 1.06258882e-09] [ 4.98889409e-09 3.32987976e-09 1.06258882e-09] [-4.98889409e-09 -3.32987976e-09 1.06258882e-09] [-3.32987976e-09 -4.98889409e-09 -1.06258882e-09] [ 3.32987976e-09 4.98889409e-09 -1.06258882e-09] [-4.98889409e-09 3.32987976e-09 -1.06258882e-09] [ 4.98889409e-09 -3.32987976e-09 -1.06258882e-09] [ 4.44566013e-09 -1.07529983e-10 1.84120957e-09] [-4.44566013e-09 1.07529983e-10 1.84120957e-09] [ 1.07529983e-10 4.44566013e-09 1.84120957e-09] [-1.07529983e-10 -4.44566013e-09 1.84120957e-09] [-4.44566013e-09 -1.07529983e-10 -1.84120957e-09] [ 4.44566013e-09 1.07529983e-10 -1.84120957e-09] [-1.07529983e-10 4.44566013e-09 -1.84120957e-09] [ 1.07529983e-10 -4.44566013e-09 -1.84120957e-09] [-4.44566013e-09 1.07529983e-10 -1.84120957e-09] [ 4.44566013e-09 -1.07529983e-10 -1.84120957e-09] [-1.07529983e-10 -4.44566013e-09 -1.84120957e-09] [ 1.07529983e-10 4.44566013e-09 -1.84120957e-09] [ 4.44566013e-09 1.07529983e-10 1.84120957e-09] [-4.44566013e-09 -1.07529983e-10 1.84120957e-09] [ 1.07529983e-10 -4.44566013e-09 1.84120957e-09] [-1.07529983e-10 4.44566013e-09 1.84120957e-09] [ 4.67013361e-10 -1.21346427e-09 3.90183271e-09] [-4.67013361e-10 1.21346427e-09 3.90183271e-09] [ 1.21346427e-09 4.67013361e-10 3.90183271e-09] [-1.21346427e-09 -4.67013361e-10 3.90183271e-09] [-4.67013361e-10 -1.21346427e-09 -3.90183271e-09] [ 4.67013361e-10 1.21346427e-09 -3.90183271e-09] [-1.21346427e-09 4.67013361e-10 -3.90183271e-09] [ 1.21346427e-09 -4.67013361e-10 -3.90183271e-09] [-4.67013361e-10 1.21346427e-09 -3.90183271e-09] [ 4.67013361e-10 -1.21346427e-09 -3.90183271e-09] [-1.21346427e-09 -4.67013361e-10 -3.90183271e-09] [ 1.21346427e-09 4.67013361e-10 -3.90183271e-09] [ 4.67013361e-10 1.21346427e-09 3.90183271e-09] [-4.67013361e-10 -1.21346427e-09 3.90183271e-09] [ 1.21346427e-09 -4.67013361e-10 3.90183271e-09] [-1.21346427e-09 4.67013361e-10 3.90183271e-09]] stress = [ 2.71603652e-12 2.71603652e-12 2.79309787e-11 1.45798673e-26 -1.54608900e-47 -8.29502511e-63] energy per atom = -4.38756170211221 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0