element(s): ['C', 'Nb'] AFLOW prototype label: A5B6_mC22_12_agh_ij Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y2', 'y3', 'x4', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.5107', '1.7299436', '1.1511423', '125.2401', '0.33325637', '0.664485', '0.47389998', '0.23731426', '0.004516549', '0.82434035', '0.24665838'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'Nb', 'Nb'] representative atom coordinates = [[0. 0. 0. ] [0. 0.33325637 0. ] [0. 0.664485 0.5 ] [0.47389998 0. 0.23731426] [0.00451655 0.82434035 0.24665838]] spacegroup = 12 cell = [[5.5107, 0, 0], [0, 9.5332, 0], [-3.6602830558245, 0, 5.1810798981722]] ========================================= Step Time Energy fmax BFGS: 0 16:39:58 -823.018239 90.413588 BFGS: 1 16:39:58 -869.029792 54.295244 BFGS: 2 16:39:58 -884.644013 43.629294 BFGS: 3 16:39:59 -893.373402 39.419286 BFGS: 4 16:39:59 -899.907513 31.976286 BFGS: 5 16:39:59 -905.325743 26.878663 BFGS: 6 16:40:00 -909.748645 24.956335 BFGS: 7 16:40:00 -913.720681 20.067272 BFGS: 8 16:40:00 -916.579277 18.280146 BFGS: 9 16:40:00 -919.463207 13.593490 BFGS: 10 16:40:00 -921.563229 10.166980 BFGS: 11 16:40:01 -923.074436 7.031031 BFGS: 12 16:40:01 -924.047920 4.049906 BFGS: 13 16:40:02 -924.504200 1.112230 BFGS: 14 16:40:02 -924.540565 0.146752 BFGS: 15 16:40:03 -924.540762 0.050369 BFGS: 16 16:40:03 -924.540791 0.016014 BFGS: 17 16:40:04 -924.540798 0.010325 BFGS: 18 16:40:05 -924.540803 0.010772 BFGS: 19 16:40:05 -924.540808 0.009479 BFGS: 20 16:40:06 -924.540811 0.005778 BFGS: 21 16:40:06 -924.540811 0.001599 BFGS: 22 16:40:06 -924.540811 0.000375 BFGS: 23 16:40:06 -924.540811 0.000127 BFGS: 24 16:40:07 -924.540811 0.000069 BFGS: 25 16:40:07 -924.540811 0.000018 BFGS: 26 16:40:08 -924.540811 0.000016 BFGS: 27 16:40:08 -924.540811 0.000012 BFGS: 28 16:40:08 -924.540811 0.000014 BFGS: 29 16:40:09 -924.540811 0.000007 BFGS: 30 16:40:09 -924.540811 0.000002 BFGS: 31 16:40:10 -924.540811 0.000000 BFGS: 32 16:40:10 -924.540811 0.000000 BFGS: 33 16:40:11 -924.540811 0.000000 BFGS: 34 16:40:11 -924.540811 0.000000 Minimization converged after 34 steps. Maximum force component: 4.174123173137073e-09 eV/Angstrom Maximum stress component: 8.125866351189475e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 1.62627893e-19] [0.00000000e+00 3.29728892e-01 3.71544695e-34] [5.00000000e-01 8.29728892e-01 1.62627893e-19] [1.70047905e-35 6.70271108e-01 2.51081837e-35] [5.00000000e-01 1.70271108e-01 2.43941839e-19] [1.96056072e-16 6.66103082e-01 5.00000000e-01] [5.00000000e-01 1.66103082e-01 5.00000000e-01] [1.96053985e-16 3.33896918e-01 5.00000000e-01] [5.00000000e-01 8.33896918e-01 5.00000000e-01] [5.05757719e-01 4.91559293e-36 2.51146217e-01] [4.94242281e-01 0.00000000e+00 7.48853783e-01] [5.75771934e-03 5.00000000e-01 2.51146217e-01] [9.94242281e-01 5.00000000e-01 7.48853783e-01] [9.99555470e-01 8.36024586e-01 2.53625765e-01] [4.44529840e-04 8.36024586e-01 7.46374235e-01] [4.99555470e-01 3.36024586e-01 2.53625765e-01] [5.00444530e-01 3.36024586e-01 7.46374235e-01] [4.44529840e-04 1.63975414e-01 7.46374235e-01] [9.99555470e-01 1.63975414e-01 2.53625765e-01] [5.00444530e-01 6.63975414e-01 7.46374235e-01] [4.99555470e-01 6.63975414e-01 2.53625765e-01]] cellpar = Cell([[5.662904047935387, -1.8697831851762544e-20, -0.007413843412747242], [-3.5577723875420316e-20, 9.795003223483715, -1.1679223715213398e-20], [-3.768353303254514, 2.2812689664507113e-21, 5.338346639929847]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-1.02728907e-30 2.82825843e-10 -3.37231772e-31] [-1.02728907e-30 2.82825843e-10 -3.37231772e-31] [ 1.02728907e-30 -2.82825843e-10 3.37231772e-31] [ 1.02728907e-30 -2.82825843e-10 3.37231772e-31] [ 1.51613836e-29 -4.17412317e-09 4.97708038e-30] [ 1.51613836e-29 -4.17412317e-09 4.97708038e-30] [-1.51613836e-29 4.17412317e-09 -4.97708038e-30] [-1.51613836e-29 4.17412317e-09 -4.97708038e-30] [-3.94133663e-09 8.36926383e-30 2.44287072e-09] [ 3.94133663e-09 -8.36926383e-30 -2.44287072e-09] [-3.94133663e-09 8.36926383e-30 2.44287072e-09] [ 3.94133663e-09 -8.36926383e-30 -2.44287072e-09] [ 1.04969848e-09 1.97489766e-09 -1.35078654e-09] [-1.04969848e-09 1.97489766e-09 1.35078654e-09] [ 1.04969848e-09 1.97489766e-09 -1.35078654e-09] [-1.04969848e-09 1.97489766e-09 1.35078654e-09] [-1.04969848e-09 -1.97489766e-09 1.35078654e-09] [ 1.04969848e-09 -1.97489766e-09 -1.35078654e-09] [-1.04969848e-09 -1.97489766e-09 1.35078654e-09] [ 1.04969848e-09 -1.97489766e-09 -1.35078654e-09]] stress = [ 8.12586635e-11 7.91999732e-11 6.19675093e-12 -1.69623558e-26 3.27314262e-11 3.29413018e-27] energy per atom = -42.024582322908266 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0