element(s): ['C', 'Fe'] AFLOW prototype label: A2B5_aP28_2_4i_10i Parameter names: ['a', 'b/a', 'c/a', 'alpha', 'beta', 'gamma', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12', 'x13', 'y13', 'z13', 'x14', 'y14', 'z14'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.2534', '0.96116801', '2.2726996', '95.9689', '81.1015', '89.5082', '0.094900612', '0.56678837', '0.62698372', '0.40608985', '0.031988114', '0.35682077', '0.40725966', '0.53038484', '0.85755825', '0.093785833', '0.068427484', '0.12670551', '0.39493432', '0.33445051', '0.6612581', '0.083425767', '0.80611489', '0.35361708', '0.084285722', '0.3048354', '0.85307972', '0.39326532', '0.83593757', '0.16146417', '0.30244009', '0.86079952', '0.53673844', '0.20835705', '0.34847345', '0.46423572', '0.20905005', '0.8485563', '0.96461926', '0.30172821', '0.3615316', '0.036199912', '0.25092858', '0.83780951', '0.75205026', '0.24940442', '0.33935911', '0.2516345'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe'] representative atom coordinates = [[0.09490061 0.56678837 0.62698372] [0.40608985 0.03198811 0.35682077] [0.40725966 0.53038484 0.85755825] [0.09378583 0.06842748 0.12670551] [0.39493432 0.33445051 0.6612581 ] [0.08342577 0.80611489 0.35361708] [0.08428572 0.3048354 0.85307972] [0.39326532 0.83593757 0.16146417] [0.30244009 0.86079952 0.53673844] [0.20835705 0.34847345 0.46423572] [0.20905005 0.8485563 0.96461926] [0.30172821 0.3615316 0.03619991] [0.25092858 0.83780951 0.75205026] [0.24940442 0.33935911 0.2516345 ]] spacegroup = 2 cell = [[5.2534, 0, 0], [0.043341140440124, 5.0492139888843, 0], [1.8468403762078, -1.2574603137783, 11.728480146382]] ========================================= Step Time Energy fmax BFGS: 0 13:46:59 -335.473277 10.7040 BFGS: 1 13:46:59 -337.876093 10.7924 BFGS: 2 13:46:59 -339.787078 10.8122 BFGS: 3 13:46:59 -341.503433 10.7651 BFGS: 4 13:46:59 -343.121012 10.6952 BFGS: 5 13:46:59 -344.664850 10.6077 BFGS: 6 13:46:59 -346.149508 10.5098 BFGS: 7 13:46:59 -347.581592 10.4036 BFGS: 8 13:46:59 -348.965769 10.2886 BFGS: 9 13:46:59 -350.305395 10.1687 BFGS: 10 13:46:59 -351.601498 10.0419 BFGS: 11 13:46:59 -352.855927 9.9119 BFGS: 12 13:47:00 -354.069443 9.7755 BFGS: 13 13:47:00 -355.243571 9.6377 BFGS: 14 13:47:00 -356.377328 9.4907 BFGS: 15 13:47:00 -357.473606 9.3457 BFGS: 16 13:47:00 -358.530128 9.1898 BFGS: 17 13:47:00 -359.550757 9.0375 BFGS: 18 13:47:00 -360.532492 8.8724 BFGS: 19 13:47:00 -361.478583 8.7092 BFGS: 20 13:47:00 -362.387681 8.5368 BFGS: 21 13:47:00 -363.262020 8.3622 BFGS: 22 13:47:00 -364.102798 8.1883 BFGS: 23 13:47:00 -364.908421 7.9982 BFGS: 24 13:47:00 -365.683321 7.8198 BFGS: 25 13:47:00 -366.424039 7.6224 BFGS: 26 13:47:00 -367.134629 7.4343 BFGS: 27 13:47:00 -367.812960 7.2337 BFGS: 28 13:47:00 -368.461384 7.0342 BFGS: 29 13:47:00 -369.079922 6.8291 BFGS: 30 13:47:01 -369.669573 6.6226 BFGS: 31 13:47:01 -370.231481 6.4154 BFGS: 32 13:47:01 -370.766595 6.2021 BFGS: 33 13:47:01 -371.276973 5.9853 BFGS: 34 13:47:01 -371.761852 5.7652 BFGS: 35 13:47:01 -372.221062 5.5390 BFGS: 36 13:47:01 -372.655877 5.3121 BFGS: 37 13:47:01 -373.066920 5.0806 BFGS: 38 13:47:02 -373.455052 4.8497 BFGS: 39 13:47:02 -373.820551 4.6143 BFGS: 40 13:47:02 -374.163429 4.3762 BFGS: 41 13:47:02 -374.485172 4.1365 BFGS: 42 13:47:02 -374.786006 3.8910 BFGS: 43 13:47:02 -375.066015 3.6420 BFGS: 44 13:47:02 -375.325893 3.3971 BFGS: 45 13:47:02 -375.565925 3.1439 BFGS: 46 13:47:02 -375.787573 2.9027 BFGS: 47 13:47:02 -375.990926 2.6548 BFGS: 48 13:47:02 -376.176514 2.4073 BFGS: 49 13:47:02 -376.345729 2.1749 BFGS: 50 13:47:03 -376.498452 1.9301 BFGS: 51 13:47:03 -376.635908 1.7063 BFGS: 52 13:47:03 -376.758993 1.4873 BFGS: 53 13:47:03 -376.868205 1.2803 BFGS: 54 13:47:03 -376.965341 1.1050 BFGS: 55 13:47:03 -377.051011 1.1815 BFGS: 56 13:47:03 -377.127284 1.3260 BFGS: 57 13:47:03 -377.195293 1.4619 BFGS: 58 13:47:03 -377.257031 1.5775 BFGS: 59 13:47:03 -377.314580 1.6766 BFGS: 60 13:47:03 -377.369834 1.7490 BFGS: 61 13:47:04 -377.424499 1.7970 BFGS: 62 13:47:04 -377.480073 1.8119 BFGS: 63 13:47:04 -377.537972 1.7932 BFGS: 64 13:47:04 -377.598961 1.7410 BFGS: 65 13:47:04 -377.663205 1.6382 BFGS: 66 13:47:04 -377.726569 1.5068 BFGS: 67 13:47:04 -377.783457 1.3371 BFGS: 68 13:47:05 -377.833531 1.1563 BFGS: 69 13:47:05 -377.876438 0.9547 BFGS: 70 13:47:05 -377.911349 0.7364 BFGS: 71 13:47:06 -377.937800 0.5203 BFGS: 72 13:47:06 -377.954746 0.2861 BFGS: 73 13:47:06 -377.962021 0.3351 BFGS: 74 13:47:07 -377.967370 0.3688 BFGS: 75 13:47:07 -377.975349 0.3607 BFGS: 76 13:47:07 -377.985671 0.3187 BFGS: 77 13:47:07 -377.993246 0.2292 BFGS: 78 13:47:08 -378.006520 0.2164 BFGS: 79 13:47:08 -378.014160 0.2383 BFGS: 80 13:47:08 -378.018502 0.2207 BFGS: 81 13:47:08 -378.020451 0.1956 BFGS: 82 13:47:08 -378.022733 0.1601 BFGS: 83 13:47:08 -378.028821 0.1318 BFGS: 84 13:47:08 -378.033017 0.1262 BFGS: 85 13:47:08 -378.034667 0.0968 BFGS: 86 13:47:09 -378.035301 0.0635 BFGS: 87 13:47:09 -378.035612 0.0543 BFGS: 88 13:47:09 -378.035865 0.0440 BFGS: 89 13:47:09 -378.036043 0.0318 BFGS: 90 13:47:09 -378.036119 0.0245 BFGS: 91 13:47:10 -378.036217 0.0237 BFGS: 92 13:47:10 -378.036287 0.0128 BFGS: 93 13:47:10 -378.036303 0.0084 BFGS: 94 13:47:10 -378.036306 0.0034 BFGS: 95 13:47:10 -378.036307 0.0020 BFGS: 96 13:47:11 -378.036308 0.0012 BFGS: 97 13:47:11 -378.036308 0.0007 BFGS: 98 13:47:11 -378.036308 0.0004 BFGS: 99 13:47:12 -378.036308 0.0004 BFGS: 100 13:47:12 -378.036308 0.0003 BFGS: 101 13:47:12 -378.036308 0.0002 BFGS: 102 13:47:13 -378.036308 0.0001 BFGS: 103 13:47:13 -378.036308 0.0001 BFGS: 104 13:47:13 -378.036308 0.0001 BFGS: 105 13:47:13 -378.036308 0.0001 BFGS: 106 13:47:14 -378.036308 0.0001 BFGS: 107 13:47:14 -378.036308 0.0000 BFGS: 108 13:47:14 -378.036308 0.0000 BFGS: 109 13:47:14 -378.036308 0.0000 BFGS: 110 13:47:14 -378.036308 0.0000 BFGS: 111 13:47:14 -378.036308 0.0000 BFGS: 112 13:47:14 -378.036308 0.0000 BFGS: 113 13:47:14 -378.036308 0.0000 BFGS: 114 13:47:14 -378.036308 0.0000 BFGS: 115 13:47:15 -378.036308 0.0000 BFGS: 116 13:47:15 -378.036308 0.0000 BFGS: 117 13:47:15 -378.036308 0.0000 BFGS: 118 13:47:15 -378.036308 0.0000 BFGS: 119 13:47:15 -378.036308 0.0000 BFGS: 120 13:47:15 -378.036308 0.0000 BFGS: 121 13:47:16 -378.036308 0.0000 BFGS: 122 13:47:16 -378.036308 0.0000 BFGS: 123 13:47:16 -378.036308 0.0000 BFGS: 124 13:47:16 -378.036308 0.0000 BFGS: 125 13:47:16 -378.036308 0.0000 Minimization converged after 125 steps. Maximum force component: 9.369357281833247e-09 eV/Angstrom Maximum stress component: 2.7285383491570974e-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'] basis = [[0.08021439 0.55661602 0.64012624] [0.91978561 0.44338398 0.35987376] [0.41978561 0.05661602 0.35987376] [0.58021439 0.94338398 0.64012624] [0.41978561 0.55661602 0.85987376] [0.58021439 0.44338398 0.14012624] [0.08021439 0.05661602 0.14012624] [0.91978561 0.94338398 0.85987376] [0.4256887 0.36124928 0.6575595 ] [0.5743113 0.63875072 0.3424405 ] [0.0743113 0.86124928 0.3424405 ] [0.9256887 0.13875072 0.6575595 ] [0.0743113 0.36124928 0.8424405 ] [0.9256887 0.63875072 0.1575595 ] [0.4256887 0.86124928 0.1575595 ] [0.5743113 0.13875072 0.8424405 ] [0.30782563 0.84031425 0.52874211] [0.69217437 0.15968575 0.47125789] [0.19217437 0.34031425 0.47125789] [0.80782563 0.65968575 0.52874211] [0.19217437 0.84031425 0.97125789] [0.80782563 0.15968575 0.02874211] [0.30782563 0.34031425 0.02874211] [0.69217437 0.65968575 0.97125789] [0.25 0.84307613 0.75 ] [0.75 0.15692387 0.25 ] [0.25 0.34307613 0.25 ] [0.75 0.65692387 0.75 ]] cellpar = Cell([[5.166369222313409, -0.022085158689376296, -0.08428534360980333], [0.02296631158293626, 4.479959874894629, 0.23387008785921803], [1.6368847699902687, -0.584392237849865, 11.033734997412727]]) forces = [[-1.23461423e-09 -1.96790320e-09 5.45775715e-09] [ 1.23461423e-09 1.96790320e-09 -5.45775715e-09] [-1.85988777e-09 6.57813379e-10 6.15486866e-09] [ 1.85988777e-09 -6.57813379e-10 -6.15486866e-09] [-6.87369934e-09 -3.49680087e-09 1.58583168e-09] [ 6.87369934e-09 3.49680087e-09 -1.58583168e-09] [ 1.89350402e-09 -2.32295165e-10 5.22454596e-10] [-1.89350402e-09 2.32295165e-10 -5.22454596e-10] [-4.53768709e-09 -9.36935728e-09 2.65940175e-09] [ 4.53768709e-09 9.36935728e-09 -2.65940175e-09] [ 2.41860901e-09 -1.41425755e-09 -1.70040420e-09] [-2.41860901e-09 1.41425755e-09 1.70040420e-09] [-2.97481685e-09 5.61686298e-09 1.93412792e-09] [ 2.97481685e-09 -5.61686298e-09 -1.93412792e-09] [-4.98429233e-09 -2.41633742e-09 -5.83609554e-09] [ 4.98429233e-09 2.41633742e-09 5.83609554e-09] [-3.69525082e-09 1.58088567e-09 3.71427859e-10] [ 3.69525082e-09 -1.58088567e-09 -3.71427859e-10] [-1.05751173e-09 4.42402785e-09 -9.79508636e-10] [ 1.05751173e-09 -4.42402785e-09 9.79508636e-10] [ 1.16516133e-09 -5.02700121e-11 -3.25936401e-09] [-1.16516133e-09 5.02700121e-11 3.25936401e-09] [-1.26059560e-10 7.29987228e-10 2.82955877e-09] [ 1.26059560e-10 -7.29987228e-10 -2.82955877e-09] [ 2.83311942e-09 5.56482206e-09 1.50348555e-09] [-2.83311942e-09 -5.56482206e-09 -1.50348555e-09] [ 2.99237975e-09 3.52757955e-09 4.26159157e-09] [-2.99237975e-09 -3.52757955e-09 -4.26159157e-09]] stress = [-9.70582923e-11 -1.71954234e-10 -1.95398226e-11 2.49026119e-10 8.77467523e-11 -2.72853835e-10] energy per atom = -13.5012967141115 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B5_aP28_2_4i_10i, while relaxed is A2B5_mC28_15_f_e2f. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.