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 12:49:53 -235.323524 0.730255 BFGS: 1 12:49:54 -235.347444 0.698294 BFGS: 2 12:49:54 -235.426030 0.622478 BFGS: 3 12:49:55 -235.491239 0.584660 BFGS: 4 12:49:55 -235.555347 0.674042 BFGS: 5 12:49:55 -235.619230 0.723613 BFGS: 6 12:49:55 -235.681820 0.727759 BFGS: 7 12:49:55 -235.741639 0.698527 BFGS: 8 12:49:55 -235.797173 0.644024 BFGS: 9 12:49:55 -235.847011 0.569937 BFGS: 10 12:49:55 -235.889898 0.480233 BFGS: 11 12:49:55 -235.924734 0.380100 BFGS: 12 12:49:55 -235.950546 0.270323 BFGS: 13 12:49:55 -235.966412 0.147784 BFGS: 14 12:49:55 -235.971333 0.023076 BFGS: 15 12:49:56 -235.971404 0.015927 BFGS: 16 12:49:56 -235.971476 0.012101 BFGS: 17 12:49:56 -235.971484 0.012048 BFGS: 18 12:49:56 -235.971519 0.010149 BFGS: 19 12:49:56 -235.971527 0.009167 BFGS: 20 12:49:56 -235.971538 0.007760 BFGS: 21 12:49:56 -235.971551 0.006639 BFGS: 22 12:49:56 -235.971571 0.008163 BFGS: 23 12:49:56 -235.971592 0.008471 BFGS: 24 12:49:56 -235.971610 0.009397 BFGS: 25 12:49:56 -235.971620 0.007402 BFGS: 26 12:49:56 -235.971625 0.003740 BFGS: 27 12:49:56 -235.971628 0.003089 BFGS: 28 12:49:56 -235.971630 0.003446 BFGS: 29 12:49:56 -235.971631 0.003141 BFGS: 30 12:49:57 -235.971632 0.001715 BFGS: 31 12:49:57 -235.971633 0.001337 BFGS: 32 12:49:57 -235.971633 0.001092 BFGS: 33 12:49:58 -235.971633 0.000696 BFGS: 34 12:49:58 -235.971633 0.000434 BFGS: 35 12:49:58 -235.971633 0.000266 BFGS: 36 12:49:58 -235.971633 0.000231 BFGS: 37 12:49:59 -235.971633 0.000266 BFGS: 38 12:49:59 -235.971633 0.000274 BFGS: 39 12:49:59 -235.971633 0.000331 BFGS: 40 12:49:59 -235.971633 0.000250 BFGS: 41 12:50:00 -235.971633 0.000143 BFGS: 42 12:50:00 -235.971633 0.000135 BFGS: 43 12:50:00 -235.971633 0.000076 BFGS: 44 12:50:01 -235.971633 0.000024 BFGS: 45 12:50:01 -235.971633 0.000013 BFGS: 46 12:50:01 -235.971633 0.000015 BFGS: 47 12:50:01 -235.971633 0.000021 BFGS: 48 12:50:01 -235.971633 0.000034 BFGS: 49 12:50:01 -235.971633 0.000046 BFGS: 50 12:50:01 -235.971633 0.000045 BFGS: 51 12:50:01 -235.971633 0.000025 BFGS: 52 12:50:02 -235.971633 0.000006 BFGS: 53 12:50:02 -235.971633 0.000001 BFGS: 54 12:50:02 -235.971633 0.000001 BFGS: 55 12:50:02 -235.971633 0.000000 BFGS: 56 12:50:02 -235.971633 0.000000 BFGS: 57 12:50:02 -235.971633 0.000000 BFGS: 58 12:50:02 -235.971633 0.000000 BFGS: 59 12:50:02 -235.971633 0.000000 BFGS: 60 12:50:02 -235.971633 0.000000 BFGS: 61 12:50:02 -235.971633 0.000000 BFGS: 62 12:50:03 -235.971633 0.000000 BFGS: 63 12:50:03 -235.971633 0.000000 BFGS: 64 12:50:03 -235.971633 0.000000 BFGS: 65 12:50:04 -235.971633 0.000000 BFGS: 66 12:50:05 -235.971633 0.000000 Minimization converged after 66 steps. Maximum force component: 1.0053715818192366e-08 eV/Angstrom Maximum stress component: 2.609623270508942e-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 = [[7.36504872e-57 1.54624089e-56 3.94763158e-02] [1.59285577e-36 0.00000000e+00 1.44739474e-01] [0.00000000e+00 7.89834246e-36 2.50002632e-01] [0.00000000e+00 2.50693819e-35 4.60528947e-01] [0.00000000e+00 3.50836085e-36 6.18423684e-01] [2.79742975e-36 0.00000000e+00 9.34213158e-01] [9.73219022e-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] [3.24026721e-37 0.00000000e+00 2.10528947e-01] [6.31276991e-37 0.00000000e+00 8.94739474e-01] [0.00000000e+00 7.93949217e-36 4.21055263e-01] [0.00000000e+00 7.79156648e-36 7.89476316e-01] [4.68344648e-37 0.00000000e+00 1.05265790e-01] [0.00000000e+00 0.00000000e+00 2.63160724e-06] [1.38120371e-36 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([[3.04560103280351, -7.594816516901332e-19, 1.6253034680810497e-42], [-1.522800516401755, 2.637567864199964, 2.4464746010489886e-42], [2.5214554471074746e-41, -7.72658192656129e-39, 47.24773377288354]]) forces = [[ 2.67738440e-51 -8.20440034e-49 5.01695739e-09] [-3.80046493e-51 1.16458943e-48 -7.12141693e-09] [ 3.43031245e-51 -1.05116234e-48 6.42781492e-09] [ 2.33635574e-51 -7.15937458e-49 4.37792839e-09] [-4.42096025e-51 1.35472993e-48 -8.28411834e-09] [-4.72247707e-52 1.44712476e-49 -8.84910895e-10] [-3.01270597e-51 9.23193766e-49 -5.64529228e-09] [-3.60136895e-52 1.10357977e-49 -6.74834535e-10] [ 5.14130112e-51 -1.57546644e-48 9.63391310e-09] [ 3.14531565e-51 -9.63829801e-49 5.89377998e-09] [-1.58147431e-51 4.84616568e-49 -2.96341057e-09] [-2.97299365e-51 9.11024583e-49 -5.57087822e-09] [ 7.57278846e-52 -2.32055540e-49 1.41901017e-09] [-4.92962683e-51 1.51060236e-48 -9.23727192e-09] [ 4.93995553e-51 -1.51376742e-48 9.25662613e-09] [ 2.92926834e-51 -8.97625688e-49 5.48894452e-09] [-1.95976017e-51 6.00535994e-49 -3.67225314e-09] [ 1.26572082e-51 -3.87859147e-49 2.37174289e-09] [-3.22109329e-51 9.87050602e-49 -6.03577423e-09] [ 2.75108525e-51 -8.43024436e-49 5.15506009e-09] [-3.59074843e-51 1.10032529e-48 -6.72844433e-09] [ 2.59272220e-52 -7.94496707e-50 4.85831500e-10] [ 9.62308681e-53 -2.94883531e-50 1.80320078e-10] [-4.45566693e-51 1.36536521e-48 -8.34915267e-09] [ 5.29121709e-51 -1.62140570e-48 9.91482980e-09] [-3.83114926e-51 1.17399214e-48 -7.17891409e-09] [ 2.40255559e-30 -2.77423223e-30 -6.12163681e-09] [ 2.79849091e-51 -8.57551113e-49 5.24389013e-09] [ 1.29360462e-51 -3.96403675e-49 2.42399233e-09] [ 5.36533596e-51 -1.64411820e-48 1.00537158e-08] [-8.91682521e-52 2.73241316e-49 -1.67085952e-09] [-1.94995091e-51 5.97530108e-49 -3.65387227e-09] [ 3.00151430e-51 -9.19764264e-49 5.62432101e-09] [-3.52736562e-51 1.08090268e-48 -6.60967585e-09] [ 3.39246387e-51 -1.03956427e-48 6.35689319e-09] [-4.63485679e-52 1.42027497e-49 -8.68492361e-10] [ 2.63953782e-51 -8.08842577e-49 4.94603941e-09] [-4.80321907e-51 1.47186680e-48 -9.00040555e-09]] stress = [-6.99995571e-13 -6.99995571e-13 -2.60962327e-12 4.80890772e-49 1.66625753e-49 5.37179760e-29] energy per atom = -6.209779826423712 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0