element(s): ['C', 'Si'] AFLOW prototype label: AB_hP38_156_7a6b6c_7a6b6c Parameter names: ['a', 'c/a', 'z1', 'z2', 'z3', 'z4', 'z5', 'z6', 'z7', 'z8', 'z9', 'z10', 'z11', 'z12', 'z13', 'z14', 'z15', 'z16', 'z17', 'z18', 'z19', 'z20', 'z21', 'z22', 'z23', 'z24', 'z25', 'z26', 'z27', 'z28', 'z29', 'z30', 'z31', 'z32', 'z33', 'z34', 'z35', 'z36', 'z37', 'z38'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.094', '15.543891', '0.039430474', '0.14470115', '0.25001061', '0.46061394', '0.61850837', '0.93416308', '0.82891157', '0.2105292', '0.89471234', '0.42103578', '0.78942874', '0.10526689', '0.99997353', '0.57893489', '0.67100113', '0.9869322', '0.77632658', '0.5657508', '0.35534826', '0.19746324', '0.6315554', '0.94735182', '0.52627409', '0.73684203', '0.31577466', '0.15789526', '0.88167', '0.7237717', '0.51316777', '0.40784222', '0.30259195', '0.09220804', '0.26311478', '0.36839622', '0.47368651', '0.052630088', '0.68419366', '0.84209103'] model name: Tersoff_LAMMPS_Tersoff_1994_SiC__MO_794973922560_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0.03943047] [0. 0. 0.14470115] [0. 0. 0.25001061] [0. 0. 0.46061394] [0. 0. 0.61850837] [0. 0. 0.93416308] [0. 0. 0.82891157] [0.33333333 0.66666667 0.67100113] [0.33333333 0.66666667 0.9869322 ] [0.33333333 0.66666667 0.77632658] [0.33333333 0.66666667 0.5657508 ] [0.33333333 0.66666667 0.35534826] [0.33333333 0.66666667 0.19746324] [0.66666667 0.33333333 0.88167 ] [0.66666667 0.33333333 0.7237717 ] [0.66666667 0.33333333 0.51316777] [0.66666667 0.33333333 0.40784222] [0.66666667 0.33333333 0.30259195] [0.66666667 0.33333333 0.09220804] [0. 0. 0.2105292 ] [0. 0. 0.89471234] [0. 0. 0.42103578] [0. 0. 0.78942874] [0. 0. 0.10526689] [0. 0. 0.99997353] [0. 0. 0.57893489] [0.33333333 0.66666667 0.6315554 ] [0.33333333 0.66666667 0.94735182] [0.33333333 0.66666667 0.52627409] [0.33333333 0.66666667 0.73684203] [0.33333333 0.66666667 0.31577466] [0.33333333 0.66666667 0.15789526] [0.66666667 0.33333333 0.26311478] [0.66666667 0.33333333 0.36839622] [0.66666667 0.33333333 0.47368651] [0.66666667 0.33333333 0.05263009] [0.66666667 0.33333333 0.68419366] [0.66666667 0.33333333 0.84209103]] spacegroup = 156 cell = [[3.094, 0, 0], [-1.547, 2.6794825993091, 0], [0, 0, 48.0928]] ========================================= Step Time Energy fmax BFGS: 0 15:36:47 -243.226954 0.9944 BFGS: 1 15:36:47 -243.268975 0.9609 BFGS: 2 15:36:47 -243.392856 0.8798 BFGS: 3 15:36:47 -243.503920 0.8390 BFGS: 4 15:36:48 -243.609493 0.7960 BFGS: 5 15:36:48 -243.711215 0.7501 BFGS: 6 15:36:48 -243.809155 0.7021 BFGS: 7 15:36:48 -243.902851 0.6598 BFGS: 8 15:36:48 -243.991653 0.6521 BFGS: 9 15:36:48 -244.074870 0.6291 BFGS: 10 15:36:48 -244.151845 0.5939 BFGS: 11 15:36:48 -244.221977 0.5489 BFGS: 12 15:36:48 -244.284736 0.4960 BFGS: 13 15:36:48 -244.339659 0.4364 BFGS: 14 15:36:48 -244.386341 0.3711 BFGS: 15 15:36:48 -244.424425 0.3026 BFGS: 16 15:36:48 -244.453590 0.2293 BFGS: 17 15:36:48 -244.473535 0.1508 BFGS: 18 15:36:48 -244.483964 0.0663 BFGS: 19 15:36:48 -244.485536 0.0141 BFGS: 20 15:36:48 -244.485554 0.0105 BFGS: 21 15:36:48 -244.485586 0.0120 BFGS: 22 15:36:48 -244.485592 0.0120 BFGS: 23 15:36:48 -244.485625 0.0102 BFGS: 24 15:36:48 -244.485638 0.0084 BFGS: 25 15:36:48 -244.485650 0.0062 BFGS: 26 15:36:48 -244.485664 0.0079 BFGS: 27 15:36:48 -244.485686 0.0096 BFGS: 28 15:36:48 -244.485705 0.0081 BFGS: 29 15:36:48 -244.485714 0.0047 BFGS: 30 15:36:48 -244.485717 0.0037 BFGS: 31 15:36:48 -244.485718 0.0026 BFGS: 32 15:36:48 -244.485720 0.0023 BFGS: 33 15:36:48 -244.485721 0.0021 BFGS: 34 15:36:48 -244.485721 0.0017 BFGS: 35 15:36:48 -244.485722 0.0013 BFGS: 36 15:36:48 -244.485722 0.0006 BFGS: 37 15:36:48 -244.485722 0.0003 BFGS: 38 15:36:48 -244.485722 0.0003 BFGS: 39 15:36:48 -244.485722 0.0002 BFGS: 40 15:36:48 -244.485722 0.0002 BFGS: 41 15:36:48 -244.485722 0.0002 BFGS: 42 15:36:48 -244.485722 0.0002 BFGS: 43 15:36:48 -244.485722 0.0002 BFGS: 44 15:36:48 -244.485722 0.0001 BFGS: 45 15:36:48 -244.485722 0.0001 BFGS: 46 15:36:48 -244.485722 0.0001 BFGS: 47 15:36:48 -244.485722 0.0000 BFGS: 48 15:36:48 -244.485722 0.0000 BFGS: 49 15:36:48 -244.485722 0.0000 BFGS: 50 15:36:48 -244.485722 0.0000 BFGS: 51 15:36:48 -244.485722 0.0000 BFGS: 52 15:36:48 -244.485722 0.0000 BFGS: 53 15:36:48 -244.485722 0.0000 BFGS: 54 15:36:48 -244.485722 0.0000 BFGS: 55 15:36:48 -244.485722 0.0000 BFGS: 56 15:36:48 -244.485722 0.0000 BFGS: 57 15:36:48 -244.485722 0.0000 BFGS: 58 15:36:48 -244.485722 0.0000 BFGS: 59 15:36:48 -244.485722 0.0000 BFGS: 60 15:36:48 -244.485722 0.0000 BFGS: 61 15:36:48 -244.485722 0.0000 BFGS: 62 15:36:48 -244.485722 0.0000 BFGS: 63 15:36:48 -244.485722 0.0000 BFGS: 64 15:36:48 -244.485722 0.0000 BFGS: 65 15:36:48 -244.485722 0.0000 BFGS: 66 15:36:48 -244.485722 0.0000 BFGS: 67 15:36:48 -244.485722 0.0000 BFGS: 68 15:36:48 -244.485722 0.0000 BFGS: 69 15:36:48 -244.485722 0.0000 BFGS: 70 15:36:48 -244.485722 0.0000 BFGS: 71 15:36:48 -244.485722 0.0000 BFGS: 72 15:36:48 -244.485722 0.0000 BFGS: 73 15:36:48 -244.485722 0.0000 BFGS: 74 15:36:48 -244.485722 0.0000 BFGS: 75 15:36:48 -244.485722 0.0000 BFGS: 76 15:36:48 -244.485722 0.0000 BFGS: 77 15:36:48 -244.485722 0.0000 BFGS: 78 15:36:48 -244.485722 0.0000 Minimization converged after 78 steps. Maximum force component: 9.808490616936004e-09 eV/Angstrom Maximum stress component: 2.3452399175913556e-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', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[1.14884780e-39 8.41014957e-40 3.94763158e-02] [0.00000000e+00 1.90522407e-34 1.44739474e-01] [0.00000000e+00 2.81683943e-36 2.50002632e-01] [0.00000000e+00 1.80313607e-36 4.60528947e-01] [2.27696108e-36 0.00000000e+00 6.18423684e-01] [4.05906217e-36 0.00000000e+00 9.34213158e-01] [0.00000000e+00 7.55343567e-36 8.28950000e-01] [3.33333333e-01 6.66666667e-01 6.71055263e-01] [3.33333333e-01 6.66666667e-01 9.86844737e-01] [3.33333333e-01 6.66666667e-01 7.76318421e-01] [3.33333333e-01 6.66666667e-01 5.65792105e-01] [3.33333333e-01 6.66666667e-01 3.55265790e-01] [3.33333333e-01 6.66666667e-01 1.97371053e-01] [6.66666667e-01 3.33333333e-01 8.81581579e-01] [6.66666667e-01 3.33333333e-01 7.23686842e-01] [6.66666667e-01 3.33333333e-01 5.13160526e-01] [6.66666667e-01 3.33333333e-01 4.07897368e-01] [6.66666667e-01 3.33333333e-01 3.02634211e-01] [6.66666667e-01 3.33333333e-01 9.21078948e-02] [0.00000000e+00 4.84873156e-36 2.10528947e-01] [0.00000000e+00 6.27957834e-38 8.94739474e-01] [8.77293840e-37 0.00000000e+00 4.21055263e-01] [0.00000000e+00 1.88387350e-37 7.89476316e-01] [0.00000000e+00 9.80062763e-37 1.05265790e-01] [0.00000000e+00 2.33241481e-36 2.63160044e-06] [0.00000000e+00 3.11736211e-36 5.78950000e-01] [3.33333333e-01 6.66666667e-01 6.31581579e-01] [3.33333333e-01 6.66666667e-01 9.47371053e-01] [3.33333333e-01 6.66666667e-01 5.26318421e-01] [3.33333333e-01 6.66666667e-01 7.36844737e-01] [3.33333333e-01 6.66666667e-01 3.15792105e-01] [3.33333333e-01 6.66666667e-01 1.57897368e-01] [6.66666667e-01 3.33333333e-01 2.63160526e-01] [6.66666667e-01 3.33333333e-01 3.68423684e-01] [6.66666667e-01 3.33333333e-01 4.73686842e-01] [6.66666667e-01 3.33333333e-01 5.26342106e-02] [6.66666667e-01 3.33333333e-01 6.84213158e-01] [6.66666667e-01 3.33333333e-01 8.42107895e-01]] cellpar = Cell([[3.02612920728034, 7.784609644755748e-18, -2.836508782700128e-24], [-1.51306460364017, 2.6207047686388374, -5.673017565400259e-24], [-4.400946010623625e-23, -1.2704436819612774e-22, 46.945658872282294]]) forces = [[-6.11358381e-33 -1.76483963e-32 6.52146651e-09] [ 7.43730436e-33 2.14696484e-32 -7.93350231e-09] [ 1.58911484e-30 -1.38502725e-30 2.50519577e-09] [-3.44554941e-33 -9.94644441e-33 3.67542767e-09] [ 4.84698139e-33 1.39920301e-32 -5.17035961e-09] [ 4.18775271e-34 1.20890008e-33 -4.46714887e-10] [ 6.02066751e-33 1.73801700e-32 -6.42235107e-09] [-2.07096787e-33 -5.97836928e-33 2.20913755e-09] [-8.27520176e-33 -2.38884498e-32 8.82730208e-09] [-3.56647865e-33 -1.02955370e-32 3.80442500e-09] [ 3.97422884e-33 1.14726105e-32 -4.23937924e-09] [ 5.54637997e-34 1.60110198e-33 -5.91642027e-10] [ 1.09360158e-33 3.15695584e-33 -1.16656389e-09] [ 8.80716100e-33 2.54240839e-32 -9.39475228e-09] [-8.49550871e-33 -2.45244212e-32 9.06230735e-09] [-5.72177909e-34 -1.65173535e-33 6.10352158e-10] [ 7.35249553e-34 2.12248264e-33 -7.84303525e-10] [-2.09102017e-33 -6.03625529e-33 2.23052769e-09] [ 1.55211277e-33 4.48056363e-33 -1.65566577e-09] [-1.74021246e-33 -5.02356066e-33 1.85631499e-09] [ 6.18331965e-33 1.78497063e-32 -6.59585495e-09] [-1.55652610e-33 -4.49330382e-33 1.66037355e-09] [ 1.18324959e-33 3.41574733e-33 -1.26219298e-09] [ 5.61781045e-33 1.62172219e-32 -5.99261642e-09] [-8.54264627e-33 -2.46604956e-32 9.11258981e-09] [ 5.41593654e-33 1.56344621e-32 -5.77727399e-09] [ 2.78763412e-33 8.04720655e-33 -2.97361795e-09] [-4.62184632e-33 -1.33421211e-32 4.93020411e-09] [ 1.91075380e-33 5.51587111e-33 -2.03823441e-09] [-7.37570549e-33 -2.12918278e-32 7.86779372e-09] [-1.29149691e-33 -3.72823046e-33 1.37766229e-09] [ 5.93423496e-33 1.71306608e-32 -6.33015196e-09] [-1.59345437e-30 1.37250010e-30 2.12385876e-09] [ 2.06837902e-33 5.97089592e-33 -2.20637598e-09] [-2.78733877e-33 -8.04635395e-33 2.97330290e-09] [-2.62460087e-33 -7.57657009e-33 2.79970754e-09] [-6.22666695e-33 -1.79748392e-32 6.64209426e-09] [ 9.19502222e-33 2.65437428e-32 -9.80849062e-09]] stress = [-6.65870432e-13 -6.65870432e-13 -2.34523992e-11 -4.86064457e-30 -1.68377667e-30 3.15681531e-29] energy per atom = -6.433834787534032 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0