element(s): ['C', 'Si'] AFLOW prototype label: AB_hP32_186_3a5b_3a5b Parameter names: ['a', 'c/a', 'z1', 'z2', 'z3', 'z4', 'z5', 'z6', 'z7', 'z8', 'z9', 'z10', 'z11', 'z12', 'z13', 'z14', 'z15', 'z16'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.0942', '13.086549', '0.17181941', '0.29680615', '0.42188013', '0.12494433', '0.24997167', '0.3750065', '0.54697954', '0.10937979', '0.73447861', '0.35947992', '0.98431959', '0.49998096', '0.062505179', '0.68748233', '0.31248069', '0.93744522'] 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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0.17181941] [0. 0. 0.29680615] [0. 0. 0.42188013] [0.33333333 0.66666667 0.04697954] [0.33333333 0.66666667 0.60937979] [0.33333333 0.66666667 0.23447861] [0.33333333 0.66666667 0.85947992] [0.33333333 0.66666667 0.48431959] [0. 0. 0.12494433] [0. 0. 0.24997167] [0. 0. 0.3750065 ] [0.33333333 0.66666667 0.99998096] [0.33333333 0.66666667 0.56250518] [0.33333333 0.66666667 0.18748233] [0.33333333 0.66666667 0.81248069] [0.33333333 0.66666667 0.43744522]] spacegroup = 186 cell = [[3.0942, 0, 0], [-1.5471, 2.6796558043898, 0], [0, 0, 40.4924]] ========================================= Step Time Energy fmax BFGS: 0 12:47:33 -204.824812 0.987621 BFGS: 1 12:47:33 -204.865305 0.953636 BFGS: 2 12:47:33 -204.990646 0.866588 BFGS: 3 12:47:33 -205.104075 0.816922 BFGS: 4 12:47:33 -205.210518 0.763326 BFGS: 5 12:47:34 -205.310932 0.706622 BFGS: 6 12:47:34 -205.405141 0.647506 BFGS: 7 12:47:34 -205.492605 0.586382 BFGS: 8 12:47:34 -205.572686 0.549178 BFGS: 9 12:47:34 -205.644752 0.512599 BFGS: 10 12:47:34 -205.708224 0.463669 BFGS: 11 12:47:35 -205.762573 0.404543 BFGS: 12 12:47:35 -205.807327 0.336716 BFGS: 13 12:47:35 -205.842052 0.261077 BFGS: 14 12:47:35 -205.866342 0.177847 BFGS: 15 12:47:35 -205.879792 0.086151 BFGS: 16 12:47:36 -205.882533 0.022024 BFGS: 17 12:47:36 -205.882572 0.015927 BFGS: 18 12:47:36 -205.882624 0.010421 BFGS: 19 12:47:36 -205.882628 0.010286 BFGS: 20 12:47:36 -205.882647 0.008313 BFGS: 21 12:47:36 -205.882652 0.007511 BFGS: 22 12:47:37 -205.882667 0.007224 BFGS: 23 12:47:37 -205.882683 0.007983 BFGS: 24 12:47:37 -205.882703 0.005921 BFGS: 25 12:47:37 -205.882711 0.002759 BFGS: 26 12:47:38 -205.882713 0.001270 BFGS: 27 12:47:38 -205.882713 0.000711 BFGS: 28 12:47:38 -205.882713 0.000414 BFGS: 29 12:47:38 -205.882713 0.000659 BFGS: 30 12:47:38 -205.882713 0.000816 BFGS: 31 12:47:39 -205.882713 0.000702 BFGS: 32 12:47:39 -205.882713 0.000373 BFGS: 33 12:47:39 -205.882713 0.000104 BFGS: 34 12:47:40 -205.882713 0.000014 BFGS: 35 12:47:40 -205.882713 0.000007 BFGS: 36 12:47:40 -205.882713 0.000004 BFGS: 37 12:47:40 -205.882713 0.000001 BFGS: 38 12:47:40 -205.882713 0.000000 BFGS: 39 12:47:41 -205.882713 0.000000 BFGS: 40 12:47:41 -205.882713 0.000000 BFGS: 41 12:47:41 -205.882713 0.000000 BFGS: 42 12:47:42 -205.882713 0.000000 BFGS: 43 12:47:42 -205.882713 0.000000 Minimization converged after 43 steps. Maximum force component: 6.240764065246207e-09 eV/Angstrom Maximum stress component: 4.3780139952751546e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[1.78049905e-31 2.25758233e-31 1.71872501e-01] [1.25662525e-31 9.03032934e-31 6.71872501e-01] [3.25853942e-32 0.00000000e+00 2.96872501e-01] [6.87356656e-31 1.50505489e-30 7.96872501e-01] [4.96523343e-31 6.02021956e-31 4.21872501e-01] [1.96592946e-30 2.10707685e-30 9.21872501e-01] [3.33333333e-01 6.66666667e-01 4.68725012e-02] [6.66666667e-01 3.33333333e-01 5.46872501e-01] [3.33333333e-01 6.66666667e-01 6.09372501e-01] [6.66666667e-01 3.33333333e-01 1.09372501e-01] [3.33333333e-01 6.66666667e-01 2.34372501e-01] [6.66666667e-01 3.33333333e-01 7.34372501e-01] [3.33333333e-01 6.66666667e-01 8.59372501e-01] [6.66666667e-01 3.33333333e-01 3.59372501e-01] [3.33333333e-01 6.66666667e-01 4.84372501e-01] [6.66666667e-01 3.33333333e-01 9.84372501e-01] [1.84260646e-31 7.52527445e-32 1.24997501e-01] [0.00000000e+00 0.00000000e+00 6.24997501e-01] [3.76263722e-31 7.52527445e-31 2.49997501e-01] [2.60683154e-31 0.00000000e+00 7.49997501e-01] [3.66181766e-31 6.02021956e-31 3.74997501e-01] [0.00000000e+00 0.00000000e+00 8.74997501e-01] [3.33333333e-01 6.66666667e-01 9.99997501e-01] [6.66666667e-01 3.33333333e-01 4.99997501e-01] [3.33333333e-01 6.66666667e-01 5.62497501e-01] [6.66666667e-01 3.33333333e-01 6.24975013e-02] [3.33333333e-01 6.66666667e-01 1.87497501e-01] [6.66666667e-01 3.33333333e-01 6.87497501e-01] [3.33333333e-01 6.66666667e-01 8.12497501e-01] [6.66666667e-01 3.33333333e-01 3.12497501e-01] [3.33333333e-01 6.66666667e-01 4.37497501e-01] [6.66666667e-01 3.33333333e-01 9.37497501e-01]] cellpar = Cell([[3.0261292072933768, -1.1115615116182263e-17, 1.5645508054604632e-16], [-1.5130646036466884, 2.6207047686501306, 3.2453580071174296e-16], [2.046724124140957e-15, 6.083861246793128e-15, 39.533186418489635]]) forces = [[ 1.58793468e-26 4.72012592e-26 3.06712690e-10] [ 1.58795852e-26 4.72008462e-26 3.06712690e-10] [ 1.00723727e-25 2.99404055e-25 1.94553382e-09] [ 1.00725464e-25 2.99402565e-25 1.94553382e-09] [-4.49709128e-27 -1.33675462e-26 -8.68628780e-11] [-4.49694208e-27 -1.33676324e-26 -8.68628780e-11] [ 1.54276231e-25 4.58583652e-25 2.97989699e-09] [ 1.54276131e-25 4.58583824e-25 2.97989699e-09] [-1.90344579e-25 -5.65794953e-25 -3.67656389e-09] [-1.90343983e-25 -5.65795298e-25 -3.67656389e-09] [ 6.15549912e-26 1.82971189e-25 1.18895505e-09] [ 6.15549414e-26 1.82971275e-25 1.18895505e-09] [-9.61298572e-26 -2.85743587e-25 -1.85677385e-09] [-9.61292604e-26 -2.85743931e-25 -1.85677385e-09] [ 2.68942987e-26 7.99410612e-26 5.19459260e-10] [ 2.68930057e-26 7.99419226e-26 5.19459260e-10] [-3.23098731e-25 -9.60407012e-25 -6.24076407e-09] [-3.23099129e-25 -9.60406840e-25 -6.24076407e-09] [-8.94134218e-26 -2.65783318e-25 -1.72706951e-09] [-8.94157592e-26 -2.65782026e-25 -1.72706951e-09] [-2.81402015e-25 -8.36463171e-25 -5.43537177e-09] [-2.81401269e-25 -8.36463085e-25 -5.43537177e-09] [-5.62566347e-26 -1.67218825e-25 -1.08659720e-09] [-5.62545459e-26 -1.67219686e-25 -1.08659720e-09] [ 1.30187679e-25 3.86983574e-25 2.51463555e-09] [ 1.30188574e-25 3.86983401e-25 2.51463555e-09] [ 2.15959001e-25 6.41935598e-25 4.17132397e-09] [ 2.15959026e-25 6.41935555e-25 4.17132397e-09] [ 1.67060166e-25 4.96584204e-25 3.22682506e-09] [ 1.67060073e-25 4.96584193e-25 3.22682506e-09] [ 1.68604388e-25 5.01174853e-25 3.25665417e-09] [ 1.68604587e-25 5.01174509e-25 3.25665417e-09]] stress = [ 1.32758978e-11 1.32758978e-11 -4.37801400e-11 1.52196093e-25 -2.53919991e-25 -3.87816582e-27] energy per atom = -6.43383478753401 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0