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 17:25:44 -463.878744 0.5455 BFGS: 1 17:25:44 -464.036814 0.4526 BFGS: 2 17:25:44 -464.418239 0.3023 BFGS: 3 17:25:44 -464.504202 0.3109 BFGS: 4 17:25:44 -464.746386 0.2708 BFGS: 5 17:25:44 -464.818447 0.2119 BFGS: 6 17:25:44 -464.882126 0.1938 BFGS: 7 17:25:44 -464.922756 0.1589 BFGS: 8 17:25:44 -464.955560 0.1473 BFGS: 9 17:25:45 -464.972931 0.1399 BFGS: 10 17:25:45 -464.983685 0.1355 BFGS: 11 17:25:45 -464.990014 0.1340 BFGS: 12 17:25:45 -464.994632 0.1333 BFGS: 13 17:25:45 -464.998717 0.1323 BFGS: 14 17:25:45 -465.002837 0.1302 BFGS: 15 17:25:45 -465.006594 0.1272 BFGS: 16 17:25:45 -465.010008 0.1238 BFGS: 17 17:25:45 -465.013677 0.1200 BFGS: 18 17:25:45 -465.018568 0.1146 BFGS: 19 17:25:45 -465.025699 0.1058 BFGS: 20 17:25:45 -465.033893 0.0948 BFGS: 21 17:25:45 -465.042274 0.1104 BFGS: 22 17:25:46 -465.050434 0.1209 BFGS: 23 17:25:46 -465.057801 0.1136 BFGS: 24 17:25:46 -465.063830 0.0856 BFGS: 25 17:25:46 -465.067945 0.0474 BFGS: 26 17:25:46 -465.069680 0.0328 BFGS: 27 17:25:46 -465.071687 0.0394 BFGS: 28 17:25:47 -465.072727 0.0402 BFGS: 29 17:25:47 -465.073795 0.0323 BFGS: 30 17:25:47 -465.074538 0.0299 BFGS: 31 17:25:47 -465.075054 0.0331 BFGS: 32 17:25:47 -465.075371 0.0346 BFGS: 33 17:25:47 -465.075621 0.0345 BFGS: 34 17:25:47 -465.075827 0.0335 BFGS: 35 17:25:47 -465.076001 0.0324 BFGS: 36 17:25:48 -465.076153 0.0318 BFGS: 37 17:25:48 -465.076300 0.0319 BFGS: 38 17:25:48 -465.076454 0.0326 BFGS: 39 17:25:48 -465.076614 0.0333 BFGS: 40 17:25:48 -465.076768 0.0332 BFGS: 41 17:25:49 -465.076903 0.0321 BFGS: 42 17:25:49 -465.077036 0.0301 BFGS: 43 17:25:49 -465.077216 0.0273 BFGS: 44 17:25:49 -465.077514 0.0234 BFGS: 45 17:25:49 -465.078016 0.0202 BFGS: 46 17:25:50 -465.078773 0.0258 BFGS: 47 17:25:50 -465.079690 0.0260 BFGS: 48 17:25:50 -465.080571 0.0269 BFGS: 49 17:25:50 -465.081135 0.0203 BFGS: 50 17:25:50 -465.081400 0.0123 BFGS: 51 17:25:51 -465.081482 0.0056 BFGS: 52 17:25:51 -465.081504 0.0034 BFGS: 53 17:25:51 -465.081513 0.0035 BFGS: 54 17:25:51 -465.081518 0.0024 BFGS: 55 17:25:51 -465.081522 0.0021 BFGS: 56 17:25:52 -465.081526 0.0020 BFGS: 57 17:25:52 -465.081530 0.0019 BFGS: 58 17:25:52 -465.081534 0.0018 BFGS: 59 17:25:52 -465.081537 0.0012 BFGS: 60 17:25:52 -465.081538 0.0008 BFGS: 61 17:25:52 -465.081539 0.0007 BFGS: 62 17:25:53 -465.081539 0.0005 BFGS: 63 17:25:53 -465.081540 0.0005 BFGS: 64 17:25:53 -465.081540 0.0004 BFGS: 65 17:25:53 -465.081540 0.0005 BFGS: 66 17:25:53 -465.081540 0.0004 BFGS: 67 17:25:53 -465.081540 0.0002 BFGS: 68 17:25:53 -465.081540 0.0001 BFGS: 69 17:25:53 -465.081540 0.0000 BFGS: 70 17:25:53 -465.081540 0.0000 BFGS: 71 17:25:54 -465.081540 0.0000 BFGS: 72 17:25:54 -465.081540 0.0000 BFGS: 73 17:25:54 -465.081540 0.0000 BFGS: 74 17:25:54 -465.081540 0.0000 BFGS: 75 17:25:54 -465.081540 0.0000 BFGS: 76 17:25:54 -465.081540 0.0000 BFGS: 77 17:25:54 -465.081540 0.0000 BFGS: 78 17:25:54 -465.081540 0.0000 BFGS: 79 17:25:54 -465.081540 0.0000 BFGS: 80 17:25:54 -465.081540 0.0000 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