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_1990_SiC__MO_444207127575_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 12:42:21 -235.323524 0.730255 BFGS: 1 12:42:22 -235.347444 0.698294 BFGS: 2 12:42:22 -235.426030 0.622478 BFGS: 3 12:42:22 -235.491239 0.584660 BFGS: 4 12:42:22 -235.555347 0.674042 BFGS: 5 12:42:22 -235.619230 0.723613 BFGS: 6 12:42:22 -235.681820 0.727759 BFGS: 7 12:42:22 -235.741639 0.698527 BFGS: 8 12:42:22 -235.797173 0.644024 BFGS: 9 12:42:22 -235.847011 0.569937 BFGS: 10 12:42:22 -235.889898 0.480233 BFGS: 11 12:42:22 -235.924734 0.380100 BFGS: 12 12:42:22 -235.950546 0.270323 BFGS: 13 12:42:23 -235.966412 0.147784 BFGS: 14 12:42:23 -235.971333 0.023076 BFGS: 15 12:42:23 -235.971404 0.015927 BFGS: 16 12:42:23 -235.971476 0.012101 BFGS: 17 12:42:23 -235.971484 0.012048 BFGS: 18 12:42:23 -235.971519 0.010149 BFGS: 19 12:42:23 -235.971527 0.009167 BFGS: 20 12:42:23 -235.971538 0.007760 BFGS: 21 12:42:23 -235.971551 0.006639 BFGS: 22 12:42:23 -235.971571 0.008163 BFGS: 23 12:42:23 -235.971592 0.008471 BFGS: 24 12:42:24 -235.971610 0.009397 BFGS: 25 12:42:24 -235.971620 0.007402 BFGS: 26 12:42:24 -235.971625 0.003740 BFGS: 27 12:42:24 -235.971628 0.003089 BFGS: 28 12:42:24 -235.971630 0.003446 BFGS: 29 12:42:24 -235.971631 0.003141 BFGS: 30 12:42:24 -235.971632 0.001715 BFGS: 31 12:42:24 -235.971633 0.001337 BFGS: 32 12:42:25 -235.971633 0.001092 BFGS: 33 12:42:25 -235.971633 0.000696 BFGS: 34 12:42:25 -235.971633 0.000434 BFGS: 35 12:42:25 -235.971633 0.000266 BFGS: 36 12:42:25 -235.971633 0.000231 BFGS: 37 12:42:25 -235.971633 0.000266 BFGS: 38 12:42:25 -235.971633 0.000274 BFGS: 39 12:42:26 -235.971633 0.000331 BFGS: 40 12:42:26 -235.971633 0.000250 BFGS: 41 12:42:26 -235.971633 0.000143 BFGS: 42 12:42:26 -235.971633 0.000135 BFGS: 43 12:42:26 -235.971633 0.000076 BFGS: 44 12:42:26 -235.971633 0.000024 BFGS: 45 12:42:26 -235.971633 0.000013 BFGS: 46 12:42:27 -235.971633 0.000015 BFGS: 47 12:42:27 -235.971633 0.000021 BFGS: 48 12:42:27 -235.971633 0.000034 BFGS: 49 12:42:27 -235.971633 0.000046 BFGS: 50 12:42:27 -235.971633 0.000045 BFGS: 51 12:42:27 -235.971633 0.000025 BFGS: 52 12:42:27 -235.971633 0.000006 BFGS: 53 12:42:28 -235.971633 0.000001 BFGS: 54 12:42:28 -235.971633 0.000001 BFGS: 55 12:42:28 -235.971633 0.000000 BFGS: 56 12:42:28 -235.971633 0.000000 BFGS: 57 12:42:28 -235.971633 0.000000 BFGS: 58 12:42:28 -235.971633 0.000000 BFGS: 59 12:42:29 -235.971633 0.000000 BFGS: 60 12:42:29 -235.971633 0.000000 BFGS: 61 12:42:29 -235.971633 0.000000 BFGS: 62 12:42:29 -235.971633 0.000000 BFGS: 63 12:42:29 -235.971633 0.000000 BFGS: 64 12:42:29 -235.971633 0.000000 BFGS: 65 12:42:30 -235.971633 0.000000 BFGS: 66 12:42:30 -235.971633 0.000000 Minimization converged after 66 steps. Maximum force component: 1.0053587920499927e-08 eV/Angstrom Maximum stress component: 2.611937672914463e-12 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 = [[0.00000000e+00 0.00000000e+00 3.94763158e-02] [5.51241656e-35 0.00000000e+00 1.44739474e-01] [0.00000000e+00 0.00000000e+00 2.50002632e-01] [0.00000000e+00 0.00000000e+00 4.60528947e-01] [0.00000000e+00 0.00000000e+00 6.18423684e-01] [0.00000000e+00 0.00000000e+00 9.34213158e-01] [0.00000000e+00 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] [7.29313658e-36 0.00000000e+00 2.10528947e-01] [0.00000000e+00 0.00000000e+00 8.94739474e-01] [0.00000000e+00 0.00000000e+00 4.21055263e-01] [5.45887795e-36 0.00000000e+00 7.89476316e-01] [0.00000000e+00 0.00000000e+00 1.05265790e-01] [3.16182245e-35 0.00000000e+00 2.63160724e-06] [0.00000000e+00 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([[3.0456010328035115, 1.0910358923176312e-18, 1.5824378037218855e-20], [-1.5228005164017557, 2.6375678641999656, 3.1648756074437717e-20], [2.455053603124615e-19, 7.087129293194794e-19, 47.24773377288354]]) forces = [[ 2.60692706e-29 7.52555019e-29 5.01705524e-09] [-3.72537477e-29 -1.06819850e-28 -7.12135426e-09] [ 3.33987467e-29 9.64138769e-29 6.42761970e-09] [ 2.27487321e-29 6.56699329e-29 4.37801453e-09] [-4.34443667e-29 -1.24257154e-28 -8.28384623e-09] [-2.99753767e-30 -1.46639824e-29 -8.85128262e-10] [-2.93315968e-29 -8.46730267e-29 -5.64489296e-09] [-3.50558013e-30 -1.01197382e-29 -6.74652140e-10] [ 4.98596573e-29 1.44510398e-28 9.63406835e-09] [ 3.22255754e-29 8.70163865e-29 5.89359243e-09] [-1.57990307e-29 -4.44519429e-29 -2.96347573e-09] [-2.89460474e-29 -8.35600414e-29 -5.57069361e-09] [ 8.77415920e-30 1.98959444e-29 1.41887686e-09] [-4.79979308e-29 -1.38558091e-28 -9.23724620e-09] [ 4.80986657e-29 1.38848888e-28 9.25663272e-09] [ 2.85214016e-29 8.23341946e-29 5.48897014e-09] [-1.90817823e-29 -5.50843608e-29 -3.67230667e-09] [ 1.07213825e-29 3.69608018e-29 2.37158934e-09] [-3.13624049e-29 -9.05354645e-29 -6.03572384e-09] [ 2.81883597e-29 7.59399139e-29 5.15515772e-09] [-3.49607054e-29 -1.00922863e-28 -6.72822011e-09] [ 2.52437773e-30 7.28725080e-30 4.85818830e-10] [ 1.23688037e-30 2.70361850e-30 1.80242016e-10] [-4.33828114e-29 -1.25235389e-28 -8.34906219e-09] [ 5.02151669e-29 1.50102590e-28 9.91440795e-09] [-3.87043933e-29 -1.06297088e-28 -7.17897812e-09] [-3.30100569e-29 -9.04369199e-29 -6.12162898e-09] [ 2.72485451e-29 7.86597742e-29 5.24400771e-09] [ 1.57981894e-29 3.35837714e-29 2.42387743e-09] [ 5.38414521e-29 1.49416048e-28 1.00535879e-08] [-8.68245107e-30 -2.50640773e-29 -1.67094574e-09] [-1.77596104e-29 -5.61947314e-29 -3.65385688e-09] [ 2.92247337e-29 8.43645394e-29 5.62432705e-09] [-3.59457875e-29 -9.77557139e-29 -6.60955070e-09] [ 3.30304966e-29 9.53508304e-29 6.35674963e-09] [-4.51266251e-30 -1.30269346e-29 -8.68466077e-10] [ 2.73009994e-29 7.28003604e-29 4.94585324e-09] [-4.67673357e-29 -1.35005669e-28 -9.00041704e-09]] stress = [-6.98506654e-13 -6.98506654e-13 -2.61193767e-12 3.00054501e-27 1.03941928e-27 1.20739589e-28] energy per atom = -6.209779826423706 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0