element(s): ['C', 'Fe'] AFLOW prototype label: AB3_oP16_62_c_cd Parameter names: ['a', 'b/a', 'c/a', 'x1', 'z1', 'x2', 'z2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['5.5819', '1.2548953', '0.8153317', '0.87935833', '0.56538952', '0.033374357', '0.1447984', '0.82176834', '0.9394567', '0.34163619'] Parameter values for parameter set 1: ['5.3664', '1.2922443', '0.93984794', '0.35738638', '0.54444402', '0.046892097', '0.3121214', '0.81680202', '0.93061887', '0.16103236'] model name: MEAM_LAMMPS_KimJungLee_2009_FeTiC__MO_110119204723_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'Fe', 'Fe'] representative atom coordinates = [[0.87935833 0.25 0.56538952] [0.03337436 0.25 0.1447984 ] [0.82176834 0.9394567 0.34163619]] spacegroup = 62 cell = [[5.5819, 0, 0], [0, 7.0047, 0], [0, 0, 4.5511]] ========================================= Step Time Energy fmax BFGS: 0 09:10:39 -76.667162 2.5308 BFGS: 1 09:10:39 -77.015013 2.4448 BFGS: 2 09:10:39 -77.456771 2.3167 BFGS: 3 09:10:39 -77.854004 2.1792 BFGS: 4 09:10:39 -78.206919 2.0349 BFGS: 5 09:10:39 -78.516724 1.8867 BFGS: 6 09:10:39 -78.785680 1.7374 BFGS: 7 09:10:39 -79.016978 1.5897 BFGS: 8 09:10:39 -79.214473 1.4458 BFGS: 9 09:10:39 -79.382392 1.3073 BFGS: 10 09:10:39 -79.525051 1.1752 BFGS: 11 09:10:39 -79.646573 1.0499 BFGS: 12 09:10:39 -79.750666 0.9313 BFGS: 13 09:10:39 -79.840475 0.8190 BFGS: 14 09:10:39 -79.918510 0.7124 BFGS: 15 09:10:39 -79.986625 0.6111 BFGS: 16 09:10:39 -80.046090 0.5149 BFGS: 17 09:10:39 -80.097729 0.4239 BFGS: 18 09:10:39 -80.142156 0.4742 BFGS: 19 09:10:39 -80.180182 0.5150 BFGS: 20 09:10:39 -80.213652 0.5184 BFGS: 21 09:10:39 -80.245875 0.4613 BFGS: 22 09:10:39 -80.277883 0.3530 BFGS: 23 09:10:39 -80.315972 0.3415 BFGS: 24 09:10:39 -80.351870 0.4352 BFGS: 25 09:10:39 -80.391084 0.4953 BFGS: 26 09:10:39 -80.427129 0.5047 BFGS: 27 09:10:39 -80.457507 0.4784 BFGS: 28 09:10:39 -80.483975 0.4282 BFGS: 29 09:10:39 -80.506579 0.3606 BFGS: 30 09:10:39 -80.525261 0.2798 BFGS: 31 09:10:39 -80.540509 0.2975 BFGS: 32 09:10:39 -80.553690 0.3484 BFGS: 33 09:10:39 -80.567170 0.3823 BFGS: 34 09:10:39 -80.583844 0.3846 BFGS: 35 09:10:39 -80.602008 0.3318 BFGS: 36 09:10:39 -80.615056 0.2324 BFGS: 37 09:10:39 -80.620233 0.1587 BFGS: 38 09:10:39 -80.623058 0.1149 BFGS: 39 09:10:39 -80.625984 0.1076 BFGS: 40 09:10:39 -80.629635 0.1106 BFGS: 41 09:10:39 -80.632859 0.0904 BFGS: 42 09:10:39 -80.635300 0.0824 BFGS: 43 09:10:39 -80.637437 0.0728 BFGS: 44 09:10:39 -80.639216 0.0923 BFGS: 45 09:10:39 -80.640483 0.0868 BFGS: 46 09:10:39 -80.641522 0.0762 BFGS: 47 09:10:39 -80.642633 0.0970 BFGS: 48 09:10:39 -80.643895 0.1100 BFGS: 49 09:10:39 -80.645010 0.1058 BFGS: 50 09:10:39 -80.645833 0.0880 BFGS: 51 09:10:39 -80.646582 0.0648 BFGS: 52 09:10:39 -80.647491 0.0472 BFGS: 53 09:10:39 -80.648569 0.0510 BFGS: 54 09:10:39 -80.649631 0.0564 BFGS: 55 09:10:39 -80.650572 0.0515 BFGS: 56 09:10:39 -80.651410 0.0390 BFGS: 57 09:10:39 -80.652046 0.0233 BFGS: 58 09:10:39 -80.652325 0.0109 BFGS: 59 09:10:39 -80.652378 0.0037 BFGS: 60 09:10:39 -80.652382 0.0012 BFGS: 61 09:10:39 -80.652382 0.0004 BFGS: 62 09:10:39 -80.652382 0.0001 BFGS: 63 09:10:39 -80.652382 0.0000 BFGS: 64 09:10:39 -80.652382 0.0000 BFGS: 65 09:10:39 -80.652382 0.0000 BFGS: 66 09:10:39 -80.652382 0.0000 BFGS: 67 09:10:39 -80.652382 0.0000 BFGS: 68 09:10:39 -80.652382 0.0000 Minimization converged after 68 steps. Maximum force component: 2.1749108340603447e-09 eV/Angstrom Maximum stress component: 2.3176107858820014e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe'] basis = [[0.87055316 0.25 0.53417414] [0.62944684 0.75 0.03417414] [0.12944684 0.75 0.46582586] [0.37055316 0.25 0.96582586] [0.03143461 0.25 0.14834493] [0.46856539 0.75 0.64834493] [0.96856539 0.75 0.85165507] [0.53143461 0.25 0.35165507] [0.82652376 0.93574824 0.33868707] [0.67347624 0.06425176 0.83868707] [0.17347624 0.43574824 0.66131293] [0.32652376 0.56425176 0.16131293] [0.17347624 0.06425176 0.66131293] [0.32652376 0.93574824 0.16131293] [0.82652376 0.56425176 0.33868707] [0.67347624 0.43574824 0.83868707]] cellpar = Cell([[5.177650214575288, 2.0221523084588046e-37, 0.0], [9.729049470654926e-36, 6.317026196822911, 0.0], [0.0, 0.0, 4.639225097915201]]) forces = [[ 1.58885476e-09 6.20533676e-47 1.67145124e-09] [-1.58885476e-09 -6.20533676e-47 1.67145124e-09] [-1.58885476e-09 -3.89316797e-32 -1.67145124e-09] [ 1.58885476e-09 7.78633594e-32 -1.67145124e-09] [ 1.44736960e-09 5.65276071e-47 -2.17491083e-09] [-1.44736960e-09 -1.55726719e-30 -2.17491083e-09] [-1.44736960e-09 -1.86872063e-30 2.17491083e-09] [ 1.44736960e-09 9.34360313e-31 2.17491083e-09] [ 7.02426333e-11 -7.70936304e-10 -2.69509922e-10] [-7.02426333e-11 7.70936304e-10 -2.69509922e-10] [-7.02426333e-11 -7.70936304e-10 2.69509922e-10] [ 7.02426333e-11 7.70936304e-10 2.69509922e-10] [-7.02426333e-11 7.70936304e-10 2.69509922e-10] [ 7.02426333e-11 -7.70936304e-10 2.69509922e-10] [ 7.02426333e-11 7.70936304e-10 -2.69509922e-10] [-7.02426333e-11 -7.70936304e-10 -2.69509922e-10]] stress = [ 2.31761079e-10 4.83071004e-11 8.58424023e-11 0.00000000e+00 0.00000000e+00 -2.46196329e-46] energy per atom = -5.04077390529466 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'Fe', 'Fe'] representative atom coordinates = [[0.35738638 0.25 0.54444402] [0.0468921 0.25 0.3121214 ] [0.81680202 0.93061887 0.16103236]] spacegroup = 62 cell = [[5.3664, 0, 0], [0, 6.9347, 0], [0, 0, 5.0436]] ========================================= Step Time Energy fmax BFGS: 0 09:10:41 -76.163599 2.6118 BFGS: 1 09:10:41 -76.489457 2.5594 BFGS: 2 09:10:41 -76.895629 2.4807 BFGS: 3 09:10:41 -77.268775 2.3919 BFGS: 4 09:10:41 -77.609641 2.2931 BFGS: 5 09:10:41 -77.919585 2.1848 BFGS: 6 09:10:41 -78.200587 2.0678 BFGS: 7 09:10:41 -78.455095 1.9432 BFGS: 8 09:10:41 -78.685754 1.8121 BFGS: 9 09:10:41 -78.895119 1.6755 BFGS: 10 09:10:41 -79.085424 1.5342 BFGS: 11 09:10:41 -79.258457 1.3889 BFGS: 12 09:10:41 -79.415530 1.2401 BFGS: 13 09:10:41 -79.557532 1.0881 BFGS: 14 09:10:41 -79.685020 0.9332 BFGS: 15 09:10:41 -79.798341 0.7754 BFGS: 16 09:10:41 -79.897749 0.6151 BFGS: 17 09:10:41 -79.983537 0.4524 BFGS: 18 09:10:41 -80.056185 0.4271 BFGS: 19 09:10:41 -80.116606 0.4610 BFGS: 20 09:10:41 -80.166595 0.4868 BFGS: 21 09:10:41 -80.209849 0.4991 BFGS: 22 09:10:41 -80.252174 0.4880 BFGS: 23 09:10:41 -80.304236 0.4509 BFGS: 24 09:10:41 -80.375191 0.4788 BFGS: 25 09:10:41 -80.438995 0.4129 BFGS: 26 09:10:41 -80.490005 0.3130 BFGS: 27 09:10:41 -80.512510 0.2889 BFGS: 28 09:10:41 -80.525692 0.3171 BFGS: 29 09:10:41 -80.534263 0.2964 BFGS: 30 09:10:41 -80.542979 0.2317 BFGS: 31 09:10:41 -80.548029 0.2568 BFGS: 32 09:10:41 -80.554744 0.3143 BFGS: 33 09:10:41 -80.564944 0.3483 BFGS: 34 09:10:41 -80.577346 0.3384 BFGS: 35 09:10:41 -80.590046 0.2865 BFGS: 36 09:10:41 -80.599788 0.2144 BFGS: 37 09:10:41 -80.607124 0.1330 BFGS: 38 09:10:41 -80.612731 0.1412 BFGS: 39 09:10:41 -80.617783 0.1679 BFGS: 40 09:10:41 -80.625039 0.1920 BFGS: 41 09:10:41 -80.631307 0.1720 BFGS: 42 09:10:41 -80.634238 0.1292 BFGS: 43 09:10:41 -80.635424 0.1019 BFGS: 44 09:10:41 -80.636487 0.1013 BFGS: 45 09:10:41 -80.638257 0.0945 BFGS: 46 09:10:41 -80.640579 0.0895 BFGS: 47 09:10:41 -80.643040 0.0989 BFGS: 48 09:10:41 -80.645348 0.1112 BFGS: 49 09:10:41 -80.647736 0.1068 BFGS: 50 09:10:41 -80.649962 0.0765 BFGS: 51 09:10:41 -80.651231 0.0394 BFGS: 52 09:10:41 -80.651659 0.0381 BFGS: 53 09:10:41 -80.651812 0.0255 BFGS: 54 09:10:41 -80.651914 0.0169 BFGS: 55 09:10:41 -80.652001 0.0145 BFGS: 56 09:10:41 -80.652075 0.0146 BFGS: 57 09:10:41 -80.652159 0.0158 BFGS: 58 09:10:41 -80.652262 0.0140 BFGS: 59 09:10:41 -80.652346 0.0080 BFGS: 60 09:10:41 -80.652377 0.0036 BFGS: 61 09:10:41 -80.652382 0.0015 BFGS: 62 09:10:41 -80.652382 0.0006 BFGS: 63 09:10:41 -80.652382 0.0002 BFGS: 64 09:10:41 -80.652382 0.0000 BFGS: 65 09:10:41 -80.652382 0.0000 BFGS: 66 09:10:41 -80.652382 0.0000 BFGS: 67 09:10:41 -80.652382 0.0000 BFGS: 68 09:10:41 -80.652382 0.0000 BFGS: 69 09:10:41 -80.652382 0.0000 Minimization converged after 69 steps. Maximum force component: 3.2022785836872615e-09 eV/Angstrom Maximum stress component: 1.3724871333085823e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe'] basis = [[0.37055317 0.25 0.53417414] [0.12944683 0.75 0.03417414] [0.62944683 0.75 0.46582586] [0.87055317 0.25 0.96582586] [0.03143461 0.25 0.35165507] [0.46856539 0.75 0.85165507] [0.96856539 0.75 0.64834493] [0.53143461 0.25 0.14834493] [0.82652376 0.93574824 0.16131293] [0.67347624 0.06425176 0.66131293] [0.17347624 0.43574824 0.83868707] [0.32652376 0.56425176 0.33868707] [0.17347624 0.06425176 0.83868707] [0.32652376 0.93574824 0.33868707] [0.82652376 0.56425176 0.16131293] [0.67347624 0.43574824 0.66131293]] cellpar = Cell([[5.17765021433345, 5.003124976835631e-36, 0.0], [-1.4359062123830937e-35, 6.31702619723091, 0.0], [0.0, 0.0, 4.639225097683433]]) forces = [[-5.52839405e-10 6.22906876e-31 3.20227858e-09] [ 5.52839405e-10 -6.22906876e-31 3.20227858e-09] [ 5.52839405e-10 -6.22906876e-31 -3.20227858e-09] [-5.52839405e-10 4.67180157e-31 -3.20227858e-09] [ 1.09138871e-09 -2.49162750e-30 2.60495138e-09] [-1.09138871e-09 -1.24581375e-30 2.60495138e-09] [-1.09138871e-09 2.49162750e-30 -2.60495138e-09] [ 1.09138871e-09 1.24581375e-30 -2.60495138e-09] [-3.35057609e-10 -2.65716194e-09 1.58792564e-10] [ 3.35057609e-10 2.65716194e-09 1.58792564e-10] [ 3.35057609e-10 -2.65716194e-09 -1.58792564e-10] [-3.35057609e-10 2.65716194e-09 -1.58792564e-10] [ 3.35057609e-10 2.65716194e-09 -1.58792564e-10] [-3.35057609e-10 -2.65716194e-09 -1.58792564e-10] [-3.35057609e-10 2.65716194e-09 1.58792564e-10] [ 3.35057609e-10 -2.65716194e-09 1.58792564e-10]] stress = [ 6.65352873e-11 1.37248713e-10 -4.40115301e-11 0.00000000e+00 0.00000000e+00 3.76855688e-34] energy per atom = -5.040773905294671 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0