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_LiyanageKimHouze_2014_FeC__MO_075279800195_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 09:12:49 -77.044095 1.8502 BFGS: 1 09:12:49 -77.219294 1.8234 BFGS: 2 09:12:49 -77.532242 1.6953 BFGS: 3 09:12:49 -77.805686 1.5330 BFGS: 4 09:12:49 -78.042156 1.4661 BFGS: 5 09:12:49 -78.247801 1.3834 BFGS: 6 09:12:50 -78.425957 1.2892 BFGS: 7 09:12:50 -78.579681 1.1868 BFGS: 8 09:12:50 -78.712544 1.0781 BFGS: 9 09:12:50 -78.828528 0.9659 BFGS: 10 09:12:50 -78.931683 0.8530 BFGS: 11 09:12:50 -79.025598 0.7420 BFGS: 12 09:12:50 -79.112992 0.7229 BFGS: 13 09:12:50 -79.195626 0.7558 BFGS: 14 09:12:50 -79.274373 0.7705 BFGS: 15 09:12:50 -79.349250 0.7650 BFGS: 16 09:12:50 -79.419620 0.7351 BFGS: 17 09:12:50 -79.484580 0.6710 BFGS: 18 09:12:50 -79.542274 0.5519 BFGS: 19 09:12:50 -79.588385 0.3324 BFGS: 20 09:12:50 -79.611097 0.2184 BFGS: 21 09:12:50 -79.620083 0.1828 BFGS: 22 09:12:50 -79.629255 0.0939 BFGS: 23 09:12:50 -79.630108 0.0764 BFGS: 24 09:12:50 -79.632062 0.0687 BFGS: 25 09:12:50 -79.632591 0.0529 BFGS: 26 09:12:50 -79.632850 0.0397 BFGS: 27 09:12:50 -79.633033 0.0335 BFGS: 28 09:12:50 -79.633291 0.0349 BFGS: 29 09:12:50 -79.633542 0.0303 BFGS: 30 09:12:50 -79.633787 0.0309 BFGS: 31 09:12:50 -79.634010 0.0316 BFGS: 32 09:12:50 -79.634215 0.0281 BFGS: 33 09:12:50 -79.634392 0.0233 BFGS: 34 09:12:50 -79.634571 0.0314 BFGS: 35 09:12:50 -79.634809 0.0354 BFGS: 36 09:12:50 -79.635130 0.0332 BFGS: 37 09:12:50 -79.635442 0.0357 BFGS: 38 09:12:50 -79.635636 0.0308 BFGS: 39 09:12:50 -79.635741 0.0237 BFGS: 40 09:12:50 -79.635826 0.0236 BFGS: 41 09:12:50 -79.635916 0.0227 BFGS: 42 09:12:50 -79.635990 0.0180 BFGS: 43 09:12:50 -79.636044 0.0131 BFGS: 44 09:12:51 -79.636095 0.0138 BFGS: 45 09:12:51 -79.636148 0.0151 BFGS: 46 09:12:51 -79.636195 0.0141 BFGS: 47 09:12:51 -79.636232 0.0152 BFGS: 48 09:12:51 -79.636274 0.0182 BFGS: 49 09:12:51 -79.636339 0.0198 BFGS: 50 09:12:51 -79.636432 0.0175 BFGS: 51 09:12:51 -79.636524 0.0122 BFGS: 52 09:12:51 -79.636580 0.0107 BFGS: 53 09:12:51 -79.636605 0.0064 BFGS: 54 09:12:51 -79.636617 0.0028 BFGS: 55 09:12:51 -79.636621 0.0013 BFGS: 56 09:12:51 -79.636622 0.0003 BFGS: 57 09:12:51 -79.636622 0.0001 BFGS: 58 09:12:51 -79.636622 0.0000 BFGS: 59 09:12:51 -79.636622 0.0000 BFGS: 60 09:12:51 -79.636622 0.0000 BFGS: 61 09:12:51 -79.636622 0.0000 Minimization converged after 61 steps. Maximum force component: 8.283850950682736e-09 eV/Angstrom Maximum stress component: 7.108849887282841e-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 = [[0.87986478 0.25 0.57409213] [0.62013522 0.75 0.07409213] [0.12013522 0.75 0.42590787] [0.37986478 0.25 0.92590787] [0.03819663 0.25 0.14328865] [0.46180337 0.75 0.64328865] [0.96180337 0.75 0.85671135] [0.53819663 0.25 0.35671135] [0.82196774 0.93593587 0.34534492] [0.67803226 0.06406413 0.84534492] [0.17803226 0.43593587 0.65465508] [0.32196774 0.56406413 0.15465508] [0.17803226 0.06406413 0.65465508] [0.32196774 0.93593587 0.15465508] [0.82196774 0.56406413 0.34534492] [0.67803226 0.43593587 0.84534492]] cellpar = Cell([[5.2264109063969615, -1.640634365343045e-36, 0.0], [-7.57300313237379e-36, 6.7197507654431226, 0.0], [0.0, 0.0, 4.294651685776787]]) forces = [[-1.76993328e-09 8.28273230e-32 4.91659599e-09] [ 1.76993328e-09 1.65654646e-31 4.91659599e-09] [ 1.76993328e-09 -4.96963938e-31 -4.91659599e-09] [-1.76993328e-09 2.48481969e-31 -4.91659599e-09] [ 3.41650203e-10 3.31309292e-31 -6.15586893e-09] [-3.41650203e-10 -2.48481969e-31 -6.15586893e-09] [-3.41650203e-10 -4.34843446e-31 6.15586893e-09] [ 3.41650203e-10 3.31309292e-31 6.15586893e-09] [-3.30367572e-09 8.28385095e-09 -5.79839776e-10] [ 3.30367572e-09 -8.28385095e-09 -5.79839776e-10] [ 3.30367572e-09 8.28385095e-09 5.79839776e-10] [-3.30367572e-09 -8.28385095e-09 5.79839776e-10] [ 3.30367572e-09 -8.28385095e-09 5.79839776e-10] [-3.30367572e-09 8.28385095e-09 5.79839776e-10] [-3.30367572e-09 -8.28385095e-09 -5.79839776e-10] [ 3.30367572e-09 8.28385095e-09 -5.79839776e-10]] stress = [-4.59135740e-10 -4.85569485e-10 -7.10884989e-10 0.00000000e+00 0.00000000e+00 -1.40385979e-33] energy per atom = -4.977288878444175 =============================================== ==== 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 09:12:52 -75.735674 2.2924 BFGS: 1 09:12:53 -75.920316 2.2643 BFGS: 2 09:12:53 -76.194696 2.2188 BFGS: 3 09:12:53 -76.459903 2.1704 BFGS: 4 09:12:53 -76.715545 2.1191 BFGS: 5 09:12:53 -76.961268 2.0648 BFGS: 6 09:12:53 -77.196771 2.0078 BFGS: 7 09:12:53 -77.421813 1.9482 BFGS: 8 09:12:53 -77.636206 1.8862 BFGS: 9 09:12:53 -77.839828 1.8219 BFGS: 10 09:12:53 -78.032616 1.7557 BFGS: 11 09:12:53 -78.214563 1.6877 BFGS: 12 09:12:53 -78.385704 1.6179 BFGS: 13 09:12:53 -78.546115 1.5466 BFGS: 14 09:12:53 -78.695901 1.4739 BFGS: 15 09:12:53 -78.835192 1.3998 BFGS: 16 09:12:53 -78.964136 1.3244 BFGS: 17 09:12:53 -79.082895 1.2477 BFGS: 18 09:12:53 -79.191640 1.1699 BFGS: 19 09:12:53 -79.290555 1.0910 BFGS: 20 09:12:53 -79.379832 1.0110 BFGS: 21 09:12:53 -79.459677 0.9300 BFGS: 22 09:12:53 -79.530317 0.8480 BFGS: 23 09:12:53 -79.592004 0.7652 BFGS: 24 09:12:53 -79.645030 0.6816 BFGS: 25 09:12:53 -79.689741 0.5975 BFGS: 26 09:12:53 -79.726570 0.5130 BFGS: 27 09:12:53 -79.756089 0.4288 BFGS: 28 09:12:53 -79.779112 0.3454 BFGS: 29 09:12:53 -79.796888 0.2738 BFGS: 30 09:12:53 -79.811510 0.3255 BFGS: 31 09:12:53 -79.826501 0.3518 BFGS: 32 09:12:53 -79.846004 0.3297 BFGS: 33 09:12:53 -79.868823 0.2363 BFGS: 34 09:12:53 -79.885109 0.1731 BFGS: 35 09:12:53 -79.893230 0.1988 BFGS: 36 09:12:53 -79.900515 0.2125 BFGS: 37 09:12:53 -79.908572 0.1815 BFGS: 38 09:12:53 -79.913755 0.1142 BFGS: 39 09:12:53 -79.915988 0.0960 BFGS: 40 09:12:53 -79.917410 0.1123 BFGS: 41 09:12:53 -79.919559 0.1211 BFGS: 42 09:12:53 -79.923017 0.1137 BFGS: 43 09:12:53 -79.927131 0.0825 BFGS: 44 09:12:53 -79.930163 0.0851 BFGS: 45 09:12:53 -79.931705 0.0612 BFGS: 46 09:12:53 -79.932543 0.0322 BFGS: 47 09:12:53 -79.933064 0.0318 BFGS: 48 09:12:53 -79.933367 0.0256 BFGS: 49 09:12:53 -79.933606 0.0272 BFGS: 50 09:12:53 -79.933897 0.0258 BFGS: 51 09:12:53 -79.934216 0.0204 BFGS: 52 09:12:53 -79.934411 0.0154 BFGS: 53 09:12:53 -79.934462 0.0083 BFGS: 54 09:12:53 -79.934468 0.0044 BFGS: 55 09:12:53 -79.934470 0.0030 BFGS: 56 09:12:53 -79.934473 0.0025 BFGS: 57 09:12:53 -79.934475 0.0024 BFGS: 58 09:12:53 -79.934476 0.0017 BFGS: 59 09:12:53 -79.934476 0.0018 BFGS: 60 09:12:53 -79.934476 0.0019 BFGS: 61 09:12:53 -79.934477 0.0019 BFGS: 62 09:12:53 -79.934477 0.0019 BFGS: 63 09:12:53 -79.934478 0.0019 BFGS: 64 09:12:53 -79.934479 0.0020 BFGS: 65 09:12:53 -79.934480 0.0016 BFGS: 66 09:12:53 -79.934480 0.0013 BFGS: 67 09:12:53 -79.934480 0.0011 BFGS: 68 09:12:53 -79.934481 0.0009 BFGS: 69 09:12:53 -79.934481 0.0005 BFGS: 70 09:12:53 -79.934481 0.0002 BFGS: 71 09:12:53 -79.934481 0.0000 BFGS: 72 09:12:53 -79.934481 0.0000 BFGS: 73 09:12:53 -79.934481 0.0000 BFGS: 74 09:12:53 -79.934481 0.0000 BFGS: 75 09:12:53 -79.934481 0.0000 BFGS: 76 09:12:53 -79.934481 0.0000 Minimization converged after 76 steps. Maximum force component: 4.1445076161413744e-09 eV/Angstrom Maximum stress component: 1.408150989910924e-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 = [[0.37298239 0.25 0.54293563] [0.12701761 0.75 0.04293563] [0.62701761 0.75 0.45706437] [0.87298239 0.25 0.95706437] [0.04831223 0.25 0.33415799] [0.45168777 0.75 0.83415799] [0.95168777 0.75 0.66584201] [0.54831223 0.25 0.16584201] [0.82533168 0.93182408 0.17401405] [0.67466832 0.06817592 0.67401405] [0.17466832 0.43182408 0.82598595] [0.32533168 0.56817592 0.32598595] [0.17466832 0.06817592 0.82598595] [0.32533168 0.93182408 0.32598595] [0.82533168 0.56817592 0.17401405] [0.67466832 0.43182408 0.67401405]] cellpar = Cell([[5.0878051421168795, -4.731497308978639e-36, 0.0], [2.4145321146693408e-36, 6.669750064697291, 0.0], [0.0, 0.0, 4.469727243771549]]) forces = [[-2.04168887e-09 8.22110168e-32 2.50587749e-09] [ 2.04168887e-09 -1.89870585e-45 2.50587749e-09] [ 2.04168887e-09 -4.11055084e-32 -2.50587749e-09] [-2.04168887e-09 -4.11055084e-32 -2.50587749e-09] [ 2.28824843e-09 -4.11055084e-32 4.14450762e-09] [-2.28824843e-09 4.11055084e-32 4.14450762e-09] [-2.28824843e-09 -4.11055084e-32 -4.14450762e-09] [ 2.28824843e-09 -4.11055084e-32 -4.14450762e-09] [ 3.81300562e-10 -2.60887817e-09 -1.05476545e-09] [-3.81300562e-10 2.60887817e-09 -1.05476545e-09] [-3.81300562e-10 -2.60887817e-09 1.05476545e-09] [ 3.81300562e-10 2.60887817e-09 1.05476545e-09] [-3.81300562e-10 2.60887817e-09 1.05476545e-09] [ 3.81300562e-10 -2.60887817e-09 1.05476545e-09] [ 3.81300562e-10 2.60887817e-09 -1.05476545e-09] [-3.81300562e-10 -2.60887817e-09 -1.05476545e-09]] stress = [ 1.67693679e-11 5.19245663e-11 -1.40815099e-10 0.00000000e+00 0.00000000e+00 2.62331460e-47] energy per atom = -4.995905074446138 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0