element(s): ['C', 'Fe'] AFLOW prototype label: AB3_tI32_82_g_3g Parameter names: ['a', 'c/a', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.9456', '0.48896664', '0.79458244', '0.53940358', '0.48029197', '0.48155879', '0.85780249', '0.021213894', '0.28349347', '0.67919717', '0.27391477', '0.6055782', '0.41515857', '0.74880071'] model name: Sim_LAMMPS_MEAM_LiyanageKimHouze_2014_FeC__SM_652425777808_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'Fe', 'Fe', 'Fe'] representative atom coordinates = [[0.29458244 0.53940358 0.73029197] [0.48155879 0.35780249 0.77121389] [0.78349347 0.67919717 0.52391477] [0.1055782 0.41515857 0.99880071]] spacegroup = 82 cell = [[8.9456, 0, 0], [0, 8.9456, 0], [0, 0, 4.3741]] ========================================= Step Time Energy fmax BFGS: 0 16:53:45 -153.236334 1.519295 BFGS: 1 16:53:45 -153.383311 1.510123 BFGS: 2 16:53:45 -153.692906 1.484120 BFGS: 3 16:53:46 -153.971536 1.453141 BFGS: 4 16:53:46 -154.223676 1.418176 BFGS: 5 16:53:47 -154.452781 1.379929 BFGS: 6 16:53:47 -154.661547 1.338386 BFGS: 7 16:53:48 -154.852362 1.294038 BFGS: 8 16:53:48 -155.027647 1.247512 BFGS: 9 16:53:48 -155.189742 1.199396 BFGS: 10 16:53:49 -155.340776 1.150211 BFGS: 11 16:53:49 -155.482579 1.100387 BFGS: 12 16:53:50 -155.616648 1.050265 BFGS: 13 16:53:50 -155.744161 1.000093 BFGS: 14 16:53:50 -155.866016 0.950051 BFGS: 15 16:53:50 -155.982881 0.900255 BFGS: 16 16:53:51 -156.095240 0.850777 BFGS: 17 16:53:51 -156.203428 0.801649 BFGS: 18 16:53:51 -156.307664 0.752874 BFGS: 19 16:53:51 -156.408071 0.704434 BFGS: 20 16:53:52 -156.504694 0.656296 BFGS: 21 16:53:52 -156.597511 0.608387 BFGS: 22 16:53:53 -156.686433 0.560561 BFGS: 23 16:53:53 -156.771302 0.512710 BFGS: 24 16:53:53 -156.851910 0.477460 BFGS: 25 16:53:53 -156.928027 0.453044 BFGS: 26 16:53:54 -156.999401 0.426063 BFGS: 27 16:53:54 -157.065759 0.396487 BFGS: 28 16:53:54 -157.126816 0.364234 BFGS: 29 16:53:54 -157.182271 0.329154 BFGS: 30 16:53:54 -157.231809 0.290873 BFGS: 31 16:53:55 -157.275130 0.249240 BFGS: 32 16:53:55 -157.311954 0.218003 BFGS: 33 16:53:55 -157.342051 0.197289 BFGS: 34 16:53:55 -157.365340 0.160336 BFGS: 35 16:53:55 -157.379019 0.116868 BFGS: 36 16:53:56 -157.390607 0.103142 BFGS: 37 16:53:56 -157.400408 0.080740 BFGS: 38 16:53:56 -157.403442 0.063302 BFGS: 39 16:53:58 -157.404919 0.048630 BFGS: 40 16:53:58 -157.406652 0.048134 BFGS: 41 16:53:59 -157.408508 0.039465 BFGS: 42 16:53:59 -157.409676 0.044943 BFGS: 43 16:54:00 -157.410165 0.052662 BFGS: 44 16:54:00 -157.410469 0.055844 BFGS: 45 16:54:00 -157.410832 0.055994 BFGS: 46 16:54:00 -157.411223 0.052258 BFGS: 47 16:54:00 -157.411587 0.045840 BFGS: 48 16:54:01 -157.411911 0.039292 BFGS: 49 16:54:01 -157.412221 0.034266 BFGS: 50 16:54:01 -157.412516 0.031822 BFGS: 51 16:54:01 -157.412806 0.031597 BFGS: 52 16:54:01 -157.413148 0.032145 BFGS: 53 16:54:02 -157.413614 0.031786 BFGS: 54 16:54:02 -157.414214 0.032000 BFGS: 55 16:54:02 -157.414867 0.032851 BFGS: 56 16:54:03 -157.415479 0.034436 BFGS: 57 16:54:03 -157.416004 0.030343 BFGS: 58 16:54:04 -157.416388 0.017544 BFGS: 59 16:54:04 -157.416567 0.009569 BFGS: 60 16:54:04 -157.416618 0.008151 BFGS: 61 16:54:04 -157.416639 0.006168 BFGS: 62 16:54:04 -157.416662 0.004660 BFGS: 63 16:54:05 -157.416685 0.003726 BFGS: 64 16:54:05 -157.416696 0.002969 BFGS: 65 16:54:05 -157.416700 0.002008 BFGS: 66 16:54:05 -157.416701 0.001117 BFGS: 67 16:54:05 -157.416701 0.000469 BFGS: 68 16:54:06 -157.416701 0.000492 BFGS: 69 16:54:06 -157.416701 0.000469 BFGS: 70 16:54:07 -157.416702 0.000508 BFGS: 71 16:54:07 -157.416702 0.000528 BFGS: 72 16:54:08 -157.416702 0.000568 BFGS: 73 16:54:08 -157.416702 0.000739 BFGS: 74 16:54:09 -157.416703 0.000748 BFGS: 75 16:54:09 -157.416703 0.000664 BFGS: 76 16:54:10 -157.416703 0.000767 BFGS: 77 16:54:10 -157.416704 0.000906 BFGS: 78 16:54:10 -157.416705 0.000981 BFGS: 79 16:54:11 -157.416705 0.001102 BFGS: 80 16:54:11 -157.416707 0.001299 BFGS: 81 16:54:11 -157.416709 0.001501 BFGS: 82 16:54:11 -157.416714 0.002596 BFGS: 83 16:54:11 -157.416726 0.004629 BFGS: 84 16:54:11 -157.416765 0.008978 BFGS: 85 16:54:11 -157.416895 0.016034 BFGS: 86 16:54:11 -157.418355 0.033326 BFGS: 87 16:54:11 -157.422481 0.035578 BFGS: 88 16:54:11 -157.419785 0.076701 BFGS: 89 16:54:11 -157.408113 0.122245 BFGS: 90 16:54:11 -157.424170 0.032959 BFGS: 91 16:54:11 -157.424870 0.025215 BFGS: 92 16:54:11 -157.425272 0.018422 BFGS: 93 16:54:11 -157.425457 0.014760 BFGS: 94 16:54:11 -157.425805 0.014087 BFGS: 95 16:54:11 -157.425911 0.010347 BFGS: 96 16:54:11 -157.426008 0.004918 BFGS: 97 16:54:11 -157.426028 0.004931 BFGS: 98 16:54:11 -157.426048 0.006026 BFGS: 99 16:54:11 -157.426053 0.005847 BFGS: 100 16:54:11 -157.426060 0.005330 BFGS: 101 16:54:11 -157.426061 0.005289 BFGS: 102 16:54:11 -157.426076 0.005932 BFGS: 103 16:54:11 -157.426095 0.007464 BFGS: 104 16:54:11 -157.426149 0.009620 BFGS: 105 16:54:11 -157.426225 0.009704 BFGS: 106 16:54:11 -157.426300 0.006126 BFGS: 107 16:54:12 -157.426328 0.001805 BFGS: 108 16:54:12 -157.426332 0.000212 BFGS: 109 16:54:12 -157.426332 0.000022 BFGS: 110 16:54:12 -157.426332 0.000005 BFGS: 111 16:54:12 -157.426332 0.000001 BFGS: 112 16:54:12 -157.426332 0.000000 BFGS: 113 16:54:12 -157.426332 0.000000 BFGS: 114 16:54:12 -157.426332 0.000000 Minimization converged after 114 steps. Maximum force component: 2.947622606067068e-09 eV/Angstrom Maximum stress component: 2.662206713734348e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe'] basis = [[2.96779610e-01 5.59341012e-01 7.31281033e-01] [7.03220390e-01 4.40658988e-01 7.31281033e-01] [5.59341012e-01 7.03220390e-01 2.68718967e-01] [4.40658988e-01 2.96779610e-01 2.68718967e-01] [7.96779610e-01 5.93410124e-02 2.31281033e-01] [2.03220390e-01 9.40658988e-01 2.31281033e-01] [5.93410124e-02 2.03220390e-01 7.68718967e-01] [9.40658988e-01 7.96779610e-01 7.68718967e-01] [4.69591829e-01 3.64407657e-01 7.58331304e-01] [5.30408171e-01 6.35592343e-01 7.58331304e-01] [3.64407657e-01 5.30408171e-01 2.41668696e-01] [6.35592343e-01 4.69591829e-01 2.41668696e-01] [9.69591829e-01 8.64407657e-01 2.58331304e-01] [3.04081711e-02 1.35592343e-01 2.58331304e-01] [8.64407657e-01 3.04081711e-02 7.41668696e-01] [1.35592343e-01 9.69591829e-01 7.41668696e-01] [7.84294879e-01 6.78218977e-01 5.00487978e-01] [2.15705121e-01 3.21781023e-01 5.00487978e-01] [6.78218977e-01 2.15705121e-01 4.99512022e-01] [3.21781023e-01 7.84294879e-01 4.99512022e-01] [2.84294879e-01 1.78218977e-01 4.87977580e-04] [7.15705121e-01 8.21781023e-01 4.87977580e-04] [1.78218977e-01 7.15705121e-01 9.99512022e-01] [8.21781023e-01 2.84294879e-01 9.99512022e-01] [1.13975269e-01 4.16337312e-01 9.92304352e-01] [8.86024731e-01 5.83662688e-01 9.92304352e-01] [4.16337312e-01 8.86024731e-01 7.69564793e-03] [5.83662688e-01 1.13975269e-01 7.69564793e-03] [6.13975269e-01 9.16337312e-01 4.92304352e-01] [3.86024731e-01 8.36626883e-02 4.92304352e-01] [9.16337312e-01 3.86024731e-01 5.07695648e-01] [8.36626883e-02 6.13975269e-01 5.07695648e-01]] cellpar = Cell([[8.46601711794912, 3.2009678498560188e-18, 2.397356945700516e-36], [-3.2009678498560226e-18, 8.466017117949123, 1.1453830810992807e-18], [-1.4909830415718501e-36, 5.5055067065763255e-19, 4.214338077155851]]) forces = [[-3.22114880e-11 3.20268961e-10 -1.45772259e-09] [ 3.22114880e-11 -3.20268961e-10 -1.45772259e-09] [ 3.20268961e-10 3.22114880e-11 1.45772259e-09] [-3.20268961e-10 -3.22114880e-11 1.45772259e-09] [-3.22114880e-11 3.20268961e-10 -1.45772259e-09] [ 3.22114880e-11 -3.20268961e-10 -1.45772259e-09] [ 3.20268961e-10 3.22114880e-11 1.45772259e-09] [-3.20268961e-10 -3.22114880e-11 1.45772259e-09] [-1.48104424e-09 -2.58014020e-09 1.54927326e-09] [ 1.48104424e-09 2.58014020e-09 1.54927326e-09] [-2.58014020e-09 1.48104424e-09 -1.54927326e-09] [ 2.58014020e-09 -1.48104424e-09 -1.54927326e-09] [-1.48104424e-09 -2.58014020e-09 1.54927326e-09] [ 1.48104424e-09 2.58014020e-09 1.54927326e-09] [-2.58014020e-09 1.48104424e-09 -1.54927326e-09] [ 2.58014020e-09 -1.48104424e-09 -1.54927326e-09] [ 1.83958761e-09 1.24384637e-09 1.70312233e-09] [-1.83958761e-09 -1.24384637e-09 1.70312233e-09] [ 1.24384637e-09 -1.83958761e-09 -1.70312233e-09] [-1.24384637e-09 1.83958761e-09 -1.70312233e-09] [ 1.83958761e-09 1.24384637e-09 1.70312233e-09] [-1.83958761e-09 -1.24384637e-09 1.70312233e-09] [ 1.24384637e-09 -1.83958761e-09 -1.70312233e-09] [-1.24384637e-09 1.83958761e-09 -1.70312233e-09] [-8.86322794e-10 8.66383944e-11 2.94762261e-09] [ 8.86322794e-10 -8.66383944e-11 2.94762261e-09] [ 8.66383944e-11 8.86322794e-10 -2.94762261e-09] [-8.66383944e-11 -8.86322794e-10 -2.94762261e-09] [-8.86322794e-10 8.66383944e-11 2.94762261e-09] [ 8.86322794e-10 -8.66383944e-11 2.94762261e-09] [ 8.66383944e-11 8.86322794e-10 -2.94762261e-09] [-8.66383944e-11 -8.86322794e-10 -2.94762261e-09]] stress = [-2.66220671e-10 -2.66220671e-10 7.14603077e-11 4.53132672e-29 -1.00451204e-46 -9.96603599e-45] energy per atom = -4.9195728662510385 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0