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: Sim_LAMMPS_TersoffZBL_DevanathanDiazdelaRubiaWeber_1998_SiC__SM_578912636995_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 11:49:03 -243.228178 0.994440 BFGS: 1 11:49:03 -243.270201 0.960880 BFGS: 2 11:49:03 -243.394084 0.879860 BFGS: 3 11:49:03 -243.505150 0.839027 BFGS: 4 11:49:03 -243.610724 0.796008 BFGS: 5 11:49:03 -243.712447 0.750140 BFGS: 6 11:49:03 -243.810389 0.702138 BFGS: 7 11:49:03 -243.904085 0.659828 BFGS: 8 11:49:03 -243.992886 0.652140 BFGS: 9 11:49:03 -244.076103 0.629098 BFGS: 10 11:49:03 -244.153075 0.593885 BFGS: 11 11:49:03 -244.223203 0.548893 BFGS: 12 11:49:03 -244.285958 0.495920 BFGS: 13 11:49:03 -244.340875 0.436305 BFGS: 14 11:49:03 -244.387550 0.371034 BFGS: 15 11:49:03 -244.425625 0.302494 BFGS: 16 11:49:03 -244.454779 0.229172 BFGS: 17 11:49:03 -244.474712 0.150716 BFGS: 18 11:49:03 -244.485127 0.066158 BFGS: 19 11:49:03 -244.486691 0.014090 BFGS: 20 11:49:03 -244.486708 0.010535 BFGS: 21 11:49:03 -244.486740 0.012045 BFGS: 22 11:49:03 -244.486746 0.012014 BFGS: 23 11:49:03 -244.486779 0.010159 BFGS: 24 11:49:03 -244.486792 0.008385 BFGS: 25 11:49:03 -244.486804 0.006248 BFGS: 26 11:49:03 -244.486818 0.007950 BFGS: 27 11:49:03 -244.486840 0.009592 BFGS: 28 11:49:03 -244.486859 0.008140 BFGS: 29 11:49:03 -244.486869 0.004743 BFGS: 30 11:49:03 -244.486871 0.003715 BFGS: 31 11:49:03 -244.486873 0.002615 BFGS: 32 11:49:03 -244.486874 0.002266 BFGS: 33 11:49:03 -244.486875 0.002129 BFGS: 34 11:49:03 -244.486876 0.001742 BFGS: 35 11:49:03 -244.486876 0.001304 BFGS: 36 11:49:03 -244.486876 0.000550 BFGS: 37 11:49:03 -244.486876 0.000323 BFGS: 38 11:49:04 -244.486876 0.000305 BFGS: 39 11:49:04 -244.486876 0.000222 BFGS: 40 11:49:04 -244.486876 0.000247 BFGS: 41 11:49:04 -244.486876 0.000205 BFGS: 42 11:49:04 -244.486876 0.000199 BFGS: 43 11:49:04 -244.486876 0.000200 BFGS: 44 11:49:04 -244.486876 0.000118 BFGS: 45 11:49:04 -244.486876 0.000112 BFGS: 46 11:49:04 -244.486876 0.000073 BFGS: 47 11:49:04 -244.486876 0.000033 BFGS: 48 11:49:04 -244.486876 0.000020 BFGS: 49 11:49:04 -244.486876 0.000019 BFGS: 50 11:49:04 -244.486876 0.000017 BFGS: 51 11:49:04 -244.486876 0.000023 BFGS: 52 11:49:04 -244.486876 0.000034 BFGS: 53 11:49:04 -244.486876 0.000043 BFGS: 54 11:49:04 -244.486876 0.000045 BFGS: 55 11:49:04 -244.486876 0.000027 BFGS: 56 11:49:04 -244.486876 0.000008 BFGS: 57 11:49:04 -244.486876 0.000002 BFGS: 58 11:49:04 -244.486876 0.000001 BFGS: 59 11:49:04 -244.486876 0.000000 BFGS: 60 11:49:04 -244.486876 0.000000 BFGS: 61 11:49:04 -244.486876 0.000000 BFGS: 62 11:49:04 -244.486876 0.000000 BFGS: 63 11:49:04 -244.486876 0.000000 BFGS: 64 11:49:04 -244.486876 0.000000 BFGS: 65 11:49:04 -244.486876 0.000000 BFGS: 66 11:49:05 -244.486876 0.000000 BFGS: 67 11:49:05 -244.486876 0.000000 BFGS: 68 11:49:05 -244.486876 0.000000 BFGS: 69 11:49:05 -244.486876 0.000000 BFGS: 70 11:49:05 -244.486876 0.000000 BFGS: 71 11:49:05 -244.486876 0.000000 BFGS: 72 11:49:05 -244.486876 0.000000 BFGS: 73 11:49:05 -244.486876 0.000000 BFGS: 74 11:49:05 -244.486876 0.000000 BFGS: 75 11:49:05 -244.486876 0.000000 BFGS: 76 11:49:05 -244.486876 0.000000 BFGS: 77 11:49:05 -244.486876 0.000000 BFGS: 78 11:49:05 -244.486876 0.000000 Minimization converged after 78 steps. Maximum force component: 9.808477585693255e-09 eV/Angstrom Maximum stress component: 2.3522724489033936e-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 = [[1.86953022e-55 3.73484888e-55 3.94763158e-02] [0.00000000e+00 1.15434157e-35 1.44739474e-01] [5.53332541e-36 0.00000000e+00 2.50002632e-01] [0.00000000e+00 8.26960276e-36 4.60528947e-01] [0.00000000e+00 2.01771156e-35 6.18423684e-01] [0.00000000e+00 4.02748012e-36 9.34213158e-01] [1.33286978e-36 0.00000000e+00 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 5.75011123e-36 2.10528947e-01] [0.00000000e+00 1.15283681e-36 8.94739474e-01] [2.04998280e-36 0.00000000e+00 4.21055263e-01] [1.23854564e-36 0.00000000e+00 7.89476316e-01] [4.93339927e-37 0.00000000e+00 1.05265790e-01] [0.00000000e+00 3.51080979e-36 2.63160044e-06] [2.80633970e-38 0.00000000e+00 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([[3.026135526970217, 3.697256345742152e-18, -4.0787357947651016e-42], [-1.5130677634851084, 2.62071024165082, -8.610638328844169e-40], [-6.327636725183415e-41, 4.163442035929939e-38, 46.94575691238015]]) forces = [[ 2.98400001e-31 6.14727060e-48 6.52039578e-09] [-3.18293335e-30 2.75650114e-30 -7.93379007e-09] [-3.37700269e-51 2.22199149e-48 2.50545273e-09] [-4.95775833e-51 3.26209299e-48 3.67824082e-09] [-3.18293335e-30 2.75650114e-30 -5.16895859e-09] [-3.18293335e-30 2.75650114e-30 -4.46249704e-10] [ 8.65567150e-51 -5.69523633e-48 -6.42178222e-09] [-2.97716947e-51 1.95891026e-48 2.20881002e-09] [ 3.18293335e-30 -2.75650114e-30 8.82716478e-09] [-7.95733337e-31 2.40177566e-48 3.80440435e-09] [ 5.71287614e-51 -3.75894346e-48 -4.23847490e-09] [ 7.95302857e-52 -5.23291316e-49 -5.90048010e-10] [-3.18293335e-30 2.75650114e-30 -1.16339516e-09] [ 1.26594794e-50 -8.32965150e-48 -9.39227185e-09] [-1.22160804e-50 8.03790498e-48 9.06330699e-09] [-8.22801791e-52 5.41384993e-49 6.10449913e-10] [ 1.05770306e-51 -6.95944721e-49 -7.84726950e-10] [-3.00536813e-51 1.97746435e-48 2.22973107e-09] [ 2.22901483e-51 -1.46664141e-48 -1.65374203e-09] [ 3.18293335e-30 -2.75650114e-30 1.85614546e-09] [ 8.88911046e-51 -5.84883389e-48 -6.59497434e-09] [-2.23686688e-51 1.47180788e-48 1.65956759e-09] [ 3.18293335e-30 -2.75650114e-30 -1.26346089e-09] [ 8.07940599e-51 -5.31606664e-48 -5.99424155e-09] [ 3.18293335e-30 -2.75650114e-30 9.10964459e-09] [-3.18293335e-30 2.75650114e-30 -5.77723291e-09] [ 4.00914417e-51 -2.63792630e-48 -2.97444869e-09] [ 3.18293335e-30 -2.75650114e-30 4.93098895e-09] [ 2.74760087e-51 -1.80785931e-48 -2.03848938e-09] [-1.06008130e-50 6.97509550e-48 7.86491405e-09] [-7.95733337e-31 6.89125285e-31 1.37710154e-09] [ 8.52995490e-51 -5.61251765e-48 -6.32851105e-09] [-2.86032968e-51 1.88203232e-48 2.12212470e-09] [ 2.97611359e-51 -1.95821552e-48 -2.20802665e-09] [-4.00659366e-51 2.63624813e-48 2.97255642e-09] [ 3.97866669e-31 2.96880447e-48 2.79942114e-09] [-8.95099069e-51 5.88954969e-48 6.64088429e-09] [ 1.32204670e-50 -8.69876866e-48 -9.80847759e-09]] stress = [-6.68023458e-13 -6.68023458e-13 -2.35227245e-11 1.06864592e-33 -4.15345321e-48 5.10037829e-29] energy per atom = -6.433865163222351 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0