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: Sim_LAMMPS_GWZBL_Samolyuk_2016_SiC__SM_720598599889_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 12:47:28 -205.139923 0.249253 BFGS: 1 12:47:28 -205.144540 0.214557 BFGS: 2 12:47:28 -205.148501 0.177745 BFGS: 3 12:47:29 -205.151790 0.172891 BFGS: 4 12:47:29 -205.160979 0.219451 BFGS: 5 12:47:30 -205.169526 0.233642 BFGS: 6 12:47:30 -205.176302 0.145171 BFGS: 7 12:47:31 -205.179588 0.088189 BFGS: 8 12:47:31 -205.181389 0.077160 BFGS: 9 12:47:31 -205.182139 0.036346 BFGS: 10 12:47:31 -205.182327 0.017919 BFGS: 11 12:47:31 -205.182356 0.008830 BFGS: 12 12:47:31 -205.182369 0.009349 BFGS: 13 12:47:31 -205.182385 0.007463 BFGS: 14 12:47:31 -205.182396 0.007741 BFGS: 15 12:47:32 -205.182403 0.008195 BFGS: 16 12:47:32 -205.182409 0.008422 BFGS: 17 12:47:32 -205.182418 0.008304 BFGS: 18 12:47:32 -205.182432 0.008824 BFGS: 19 12:47:32 -205.182453 0.009345 BFGS: 20 12:47:32 -205.182480 0.009401 BFGS: 21 12:47:33 -205.182510 0.009682 BFGS: 22 12:47:33 -205.182533 0.007397 BFGS: 23 12:47:33 -205.182544 0.003188 BFGS: 24 12:47:33 -205.182546 0.001250 BFGS: 25 12:47:33 -205.182546 0.000496 BFGS: 26 12:47:33 -205.182546 0.000363 BFGS: 27 12:47:33 -205.182546 0.000545 BFGS: 28 12:47:33 -205.182546 0.000653 BFGS: 29 12:47:34 -205.182546 0.000590 BFGS: 30 12:47:34 -205.182546 0.000317 BFGS: 31 12:47:34 -205.182546 0.000065 BFGS: 32 12:47:34 -205.182546 0.000013 BFGS: 33 12:47:34 -205.182546 0.000006 BFGS: 34 12:47:34 -205.182546 0.000005 BFGS: 35 12:47:35 -205.182546 0.000003 BFGS: 36 12:47:35 -205.182546 0.000002 BFGS: 37 12:47:35 -205.182546 0.000001 BFGS: 38 12:47:35 -205.182546 0.000000 BFGS: 39 12:47:35 -205.182546 0.000000 BFGS: 40 12:47:35 -205.182546 0.000000 BFGS: 41 12:47:35 -205.182546 0.000000 BFGS: 42 12:47:35 -205.182546 0.000000 BFGS: 43 12:47:36 -205.182546 0.000000 BFGS: 44 12:47:36 -205.182546 0.000000 BFGS: 45 12:47:36 -205.182546 0.000000 BFGS: 46 12:47:36 -205.182546 0.000000 BFGS: 47 12:47:37 -205.182546 0.000000 BFGS: 48 12:47:37 -205.182546 0.000000 BFGS: 49 12:47:37 -205.182546 0.000000 BFGS: 50 12:47:37 -205.182546 0.000000 BFGS: 51 12:47:37 -205.182546 0.000000 BFGS: 52 12:47:37 -205.182546 0.000000 BFGS: 53 12:47:38 -205.182546 0.000000 BFGS: 54 12:47:38 -205.182546 0.000000 BFGS: 55 12:47:38 -205.182546 0.000000 BFGS: 56 12:47:38 -205.182546 0.000000 BFGS: 57 12:47:38 -205.182546 0.000000 BFGS: 58 12:47:39 -205.182546 0.000000 BFGS: 59 12:47:39 -205.182546 0.000000 BFGS: 60 12:47:39 -205.182546 0.000000 BFGS: 61 12:47:40 -205.182546 0.000000 BFGS: 62 12:47:40 -205.182546 0.000000 BFGS: 63 12:47:40 -205.182546 0.000000 BFGS: 64 12:47:40 -205.182546 0.000000 BFGS: 65 12:47:40 -205.182546 0.000000 BFGS: 66 12:47:40 -205.182546 0.000000 BFGS: 67 12:47:40 -205.182546 0.000000 Minimization converged after 67 steps. Maximum force component: 9.488322794126702e-09 eV/Angstrom Maximum stress component: 1.79847909600565e-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 = [[0.00000000e+00 0.00000000e+00 1.71872501e-01] [0.00000000e+00 0.00000000e+00 6.71872501e-01] [1.12843923e-36 5.91719131e-36 2.96872501e-01] [1.49885049e-36 5.07187827e-36 7.96872501e-01] [1.22985629e-36 0.00000000e+00 4.21872501e-01] [1.07079275e-35 0.00000000e+00 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] [7.78520974e-36 4.77249657e-36 1.24997501e-01] [0.00000000e+00 3.09948116e-36 6.24997501e-01] [0.00000000e+00 0.00000000e+00 2.49997501e-01] [0.00000000e+00 4.22656522e-37 7.49997501e-01] [2.42884122e-36 4.15612247e-36 3.74997501e-01] [2.44698442e-37 1.83151160e-36 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([[3.083000337702536, -2.272677827809644e-19, -8.15074803299592e-23], [-1.541500168851268, 2.669956612326403, -1.6301496066155707e-22], [-1.0651590255480167e-21, -3.074849250649539e-21, 40.27614775544406]]) forces = [[-5.54766551e-31 1.20682610e-30 -7.76104603e-09] [ 1.01593786e-30 -1.09564145e-31 -7.76104603e-09] [-1.80115246e-30 8.85168952e-31 6.79790757e-09] [ 1.21358665e-30 -8.26138365e-31 6.79790757e-09] [ 1.47326431e-31 -4.27550907e-32 -1.73901427e-09] [ 4.59906631e-32 1.32763608e-31 -1.73901427e-09] [-1.54305189e-30 -7.93341090e-33 4.70200656e-09] [ 2.80991937e-31 -1.06104561e-30 4.70200656e-09] [-8.39915490e-31 7.34709415e-31 -2.72651213e-09] [ 1.08546411e-30 -1.42884081e-31 -2.72651213e-09] [-6.99597711e-31 -2.64377643e-31 6.33677710e-09] [ 3.50866084e-32 -8.34813415e-31 6.33677710e-09] [-8.57056807e-31 1.03626409e-30 -7.82597165e-09] [ 1.42299798e-30 -1.04607452e-31 -7.82597165e-09] [ 8.15764100e-31 -4.53391073e-31 3.63973252e-09] [-5.01600887e-31 4.24202423e-31 3.63973252e-09] [ 4.53603496e-31 3.73340772e-31 -9.48832279e-09] [-2.55746882e-31 8.99896870e-31 -9.48832279e-09] [-2.63836962e-31 -6.44619240e-31 9.01835562e-09] [ 5.72183126e-31 -6.88498915e-31 9.01835562e-09] [ 9.48280829e-31 3.97201638e-31 -5.20277599e-09] [-2.67748389e-31 7.48239036e-31 -5.20277599e-09] [ 3.07518423e-31 -9.84470236e-31 3.69897823e-09] [-1.00984656e-30 -1.06876740e-31 3.69897823e-09] [-4.22680463e-31 6.52026063e-31 6.55567156e-10] [ 7.93348756e-31 -5.00487333e-32 6.55567156e-10] [-8.19047950e-32 -1.31817962e-31 2.24052155e-09] [-5.92537241e-32 -1.71050768e-31 2.24052155e-09] [-8.09111255e-32 8.19541894e-31 -5.56198065e-09] [ 1.47094353e-31 4.24624821e-31 -5.56198065e-09] [-2.87716942e-31 1.05532458e-31 3.21576521e-09] [-8.50454060e-32 -2.45504940e-31 3.21576521e-09]] stress = [ 5.20012322e-12 5.20012322e-12 -1.79847910e-11 -5.27017404e-29 -1.82551478e-29 -1.07277683e-27] energy per atom = -6.411954566869775 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0