element(s): ['C', 'Fe'] AFLOW prototype label: A2B5_mC28_15_f_e2f Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['11.8274', '0.4275665', '0.44659012', '81.5056', '0.41328487', '0.8837067', '0.70242178', '0.094352322', '0.9035336', '0.93194864', '0.4066338', '0.78565419', '0.39551601', '0.29387664'] Parameter values for parameter set 1: ['12.1357', '0.40989807', '0.43385219', '78.1354', '0.58118591', '0.6160505', '0.19947948', '0.90490285', '0.59809401', '0.43498172', '0.59873978', '0.71184084', '0.90265553', '0.69440332'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'Fe', 'Fe', 'Fe'] representative atom coordinates = [[0.6162933 0.20242178 0.90564768] [0. 0.58671513 0.25 ] [0.5964664 0.43194864 0.5933662 ] [0.71434581 0.89551601 0.70612336]] spacegroup = 15 cell = [[11.8274, 0, 0], [0, 5.057, 0], [0.78021872203743, 0, 5.224058072589]] ========================================= Step Time Energy fmax BFGS: 0 13:46:44 -334.298137 11.2000 BFGS: 1 13:46:44 -336.825790 11.3719 BFGS: 2 13:46:44 -338.831189 11.4729 BFGS: 3 13:46:44 -340.606761 11.4791 BFGS: 4 13:46:44 -342.277088 11.4587 BFGS: 5 13:46:44 -343.874604 11.4145 BFGS: 6 13:46:45 -345.417625 11.3565 BFGS: 7 13:46:45 -346.915074 11.2878 BFGS: 8 13:46:45 -348.373046 11.2108 BFGS: 9 13:46:45 -349.793197 11.1217 BFGS: 10 13:46:45 -351.177399 11.0229 BFGS: 11 13:46:45 -352.526323 10.9157 BFGS: 12 13:46:45 -353.839964 10.7977 BFGS: 13 13:46:45 -355.118877 10.6735 BFGS: 14 13:46:45 -356.363556 10.5450 BFGS: 15 13:46:45 -357.572677 10.4016 BFGS: 16 13:46:45 -358.746722 10.2461 BFGS: 17 13:46:45 -359.885761 10.0827 BFGS: 18 13:46:45 -360.989413 9.9090 BFGS: 19 13:46:45 -362.057210 9.7291 BFGS: 20 13:46:45 -363.088294 9.5358 BFGS: 21 13:46:45 -364.083072 9.3338 BFGS: 22 13:46:45 -365.041233 9.1234 BFGS: 23 13:46:45 -365.963097 8.9077 BFGS: 24 13:46:45 -366.848240 8.6831 BFGS: 25 13:46:45 -367.696327 8.4464 BFGS: 26 13:46:45 -368.507441 8.2002 BFGS: 27 13:46:46 -369.281782 7.9499 BFGS: 28 13:46:46 -370.018631 7.6877 BFGS: 29 13:46:46 -370.718677 7.4214 BFGS: 30 13:46:46 -371.381336 7.1445 BFGS: 31 13:46:46 -372.007568 6.8651 BFGS: 32 13:46:46 -372.596511 6.5720 BFGS: 33 13:46:46 -373.149558 6.2848 BFGS: 34 13:46:46 -373.666246 5.9812 BFGS: 35 13:46:47 -374.147795 5.6742 BFGS: 36 13:46:47 -374.593448 5.3566 BFGS: 37 13:46:47 -375.004666 5.0402 BFGS: 38 13:46:47 -375.380831 4.7051 BFGS: 39 13:46:47 -375.724550 4.3814 BFGS: 40 13:46:47 -376.033917 4.0410 BFGS: 41 13:46:47 -376.312544 3.7118 BFGS: 42 13:46:47 -376.558436 3.3582 BFGS: 43 13:46:47 -376.774273 3.0222 BFGS: 44 13:46:48 -376.960086 2.6702 BFGS: 45 13:46:48 -377.117697 2.3263 BFGS: 46 13:46:48 -377.248268 1.9779 BFGS: 47 13:46:48 -377.353866 1.6438 BFGS: 48 13:46:48 -377.436700 1.3060 BFGS: 49 13:46:48 -377.499261 0.9843 BFGS: 50 13:46:48 -377.544824 0.6691 BFGS: 51 13:46:49 -377.577152 0.8295 BFGS: 52 13:46:49 -377.600993 1.0054 BFGS: 53 13:46:49 -377.622068 1.1509 BFGS: 54 13:46:49 -377.646332 1.2384 BFGS: 55 13:46:49 -377.676987 1.2671 BFGS: 56 13:46:49 -377.714441 1.2483 BFGS: 57 13:46:49 -377.753495 1.1797 BFGS: 58 13:46:50 -377.790970 1.0945 BFGS: 59 13:46:50 -377.825970 0.9781 BFGS: 60 13:46:50 -377.857945 0.8661 BFGS: 61 13:46:50 -377.886211 0.7333 BFGS: 62 13:46:50 -377.910680 0.6160 BFGS: 63 13:46:50 -377.931477 0.4862 BFGS: 64 13:46:50 -377.948830 0.3737 BFGS: 65 13:46:51 -377.963049 0.4068 BFGS: 66 13:46:51 -377.974739 0.4806 BFGS: 67 13:46:51 -377.984617 0.5383 BFGS: 68 13:46:51 -377.993502 0.5748 BFGS: 69 13:46:51 -378.002443 0.5769 BFGS: 70 13:46:51 -378.012125 0.5314 BFGS: 71 13:46:51 -378.023579 0.3826 BFGS: 72 13:46:52 -378.031178 0.2034 BFGS: 73 13:46:52 -378.035207 0.0522 BFGS: 74 13:46:52 -378.036039 0.0367 BFGS: 75 13:46:52 -378.036173 0.0286 BFGS: 76 13:46:52 -378.036244 0.0194 BFGS: 77 13:46:52 -378.036288 0.0079 BFGS: 78 13:46:52 -378.036297 0.0062 BFGS: 79 13:46:52 -378.036300 0.0058 BFGS: 80 13:46:53 -378.036303 0.0049 BFGS: 81 13:46:53 -378.036306 0.0029 BFGS: 82 13:46:53 -378.036308 0.0017 BFGS: 83 13:46:53 -378.036308 0.0008 BFGS: 84 13:46:53 -378.036308 0.0003 BFGS: 85 13:46:53 -378.036308 0.0002 BFGS: 86 13:46:53 -378.036308 0.0001 BFGS: 87 13:46:53 -378.036308 0.0000 BFGS: 88 13:46:54 -378.036308 0.0000 BFGS: 89 13:46:54 -378.036308 0.0000 BFGS: 90 13:46:54 -378.036308 0.0000 BFGS: 91 13:46:54 -378.036308 0.0000 BFGS: 92 13:46:54 -378.036308 0.0000 BFGS: 93 13:46:54 -378.036308 0.0000 Minimization converged after 93 steps. Maximum force component: 6.5273247859350605e-09 eV/Angstrom Maximum stress component: 2.5249670448831994e-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 = [[6.09873764e-01 1.93383978e-01 9.19785615e-01] [3.90126236e-01 1.93383978e-01 5.80214385e-01] [1.09873764e-01 6.93383978e-01 9.19785615e-01] [8.90126236e-01 6.93383978e-01 5.80214385e-01] [3.90126236e-01 8.06616022e-01 8.02143851e-02] [6.09873764e-01 8.06616022e-01 4.19785615e-01] [8.90126236e-01 3.06616022e-01 8.02143851e-02] [1.09873764e-01 3.06616022e-01 4.19785615e-01] [1.99102130e-17 5.93076131e-01 2.50000000e-01] [5.00000000e-01 9.30761314e-02 2.50000000e-01] [1.00000000e+00 4.06923869e-01 7.50000000e-01] [5.00000000e-01 9.06923869e-01 7.50000000e-01] [5.92440497e-01 3.88750716e-01 5.74311298e-01] [4.07559503e-01 3.88750716e-01 9.25688702e-01] [9.24404969e-02 8.88750716e-01 5.74311298e-01] [9.07559503e-01 8.88750716e-01 9.25688702e-01] [4.07559503e-01 6.11249284e-01 4.25688702e-01] [5.92440497e-01 6.11249284e-01 7.43112983e-02] [9.07559503e-01 1.11249284e-01 4.25688702e-01] [9.24404969e-02 1.11249284e-01 7.43112983e-02] [7.21257888e-01 9.09685754e-01 6.92174372e-01] [2.78742112e-01 9.09685754e-01 8.07825628e-01] [2.21257888e-01 4.09685754e-01 6.92174372e-01] [7.78742112e-01 4.09685754e-01 8.07825628e-01] [2.78742112e-01 9.03142462e-02 3.07825628e-01] [7.21257888e-01 9.03142462e-02 1.92174372e-01] [7.78742112e-01 5.90314246e-01 3.07825628e-01] [2.21257888e-01 5.90314246e-01 1.92174372e-01]] cellpar = Cell([[11.169591155370336, -1.3312761650270358e-18, -0.0666892813272979], [-5.805894673761673e-19, 4.486118940695656, -1.1103293442718858e-17], [0.7055798065920946, -1.2457622819994322e-17, 5.1187029460683116]]) forces = [[ 6.52732479e-09 5.74307541e-09 -4.82899269e-10] [-6.52732479e-09 5.74307541e-09 4.82899269e-10] [ 6.52732479e-09 5.74307541e-09 -4.82899269e-10] [-6.52732479e-09 5.74307541e-09 4.82899269e-10] [-6.52732479e-09 -5.74307541e-09 4.82899269e-10] [ 6.52732479e-09 -5.74307541e-09 -4.82899269e-10] [-6.52732479e-09 -5.74307541e-09 4.82899269e-10] [ 6.52732479e-09 -5.74307541e-09 -4.82899269e-10] [ 8.70401865e-29 -7.19124302e-10 1.80009887e-27] [ 9.52948359e-29 -7.19124302e-10 1.79600832e-27] [-9.64080446e-29 7.19124302e-10 -1.80408421e-27] [-9.52948359e-29 7.19124302e-10 -1.79600832e-27] [ 2.22216615e-09 -6.90534806e-10 -2.97981425e-09] [-2.22216615e-09 -6.90534806e-10 2.97981425e-09] [ 2.22216615e-09 -6.90534806e-10 -2.97981425e-09] [-2.22216615e-09 -6.90534806e-10 2.97981425e-09] [-2.22216615e-09 6.90534806e-10 2.97981425e-09] [ 2.22216615e-09 6.90534806e-10 -2.97981425e-09] [-2.22216615e-09 6.90534806e-10 2.97981425e-09] [ 2.22216615e-09 6.90534806e-10 -2.97981425e-09] [ 6.20295496e-09 -1.50253472e-09 -3.37213307e-09] [-6.20295496e-09 -1.50253472e-09 3.37213307e-09] [ 6.20295496e-09 -1.50253472e-09 -3.37213307e-09] [-6.20295496e-09 -1.50253472e-09 3.37213307e-09] [-6.20295496e-09 1.50253472e-09 3.37213307e-09] [ 6.20295496e-09 1.50253472e-09 -3.37213307e-09] [-6.20295496e-09 1.50253472e-09 3.37213307e-09] [ 6.20295496e-09 1.50253472e-09 -3.37213307e-09]] stress = [ 1.55457424e-10 -9.68841396e-12 -2.52496704e-10 1.23193403e-29 9.74363112e-11 2.04277774e-29] energy per atom = -13.501296714111579 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'Fe', 'Fe', 'Fe'] representative atom coordinates = [[0.8839495 0.69947948 0.09509715] [0. 0.41881409 0.25 ] [0.90190599 0.93498172 0.40126022] [0.78815916 0.40265553 0.30559668]] spacegroup = 15 cell = [[12.1357, 0, 0], [0, 4.9744, 0], [1.0825023363998, 0, 5.1526174612219]] ========================================= Step Time Energy fmax BFGS: 0 13:46:57 -333.562420 9.6075 BFGS: 1 13:46:57 -336.612906 9.8300 BFGS: 2 13:46:57 -338.920095 9.9611 BFGS: 3 13:46:57 -340.895952 9.9918 BFGS: 4 13:46:57 -342.741276 9.9746 BFGS: 5 13:46:57 -344.496404 9.9215 BFGS: 6 13:46:57 -346.187214 9.8441 BFGS: 7 13:46:57 -347.824551 9.7493 BFGS: 8 13:46:57 -349.409861 9.6381 BFGS: 9 13:46:57 -350.944158 9.5187 BFGS: 10 13:46:58 -352.429791 9.3844 BFGS: 11 13:46:58 -353.868321 9.2579 BFGS: 12 13:46:58 -355.261432 9.1289 BFGS: 13 13:46:58 -356.609695 8.9922 BFGS: 14 13:46:58 -357.914177 8.8409 BFGS: 15 13:46:58 -359.175851 8.6785 BFGS: 16 13:46:58 -360.396003 8.5068 BFGS: 17 13:46:59 -361.574299 8.3247 BFGS: 18 13:46:59 -362.711374 8.1357 BFGS: 19 13:46:59 -363.806625 7.9389 BFGS: 20 13:46:59 -364.859930 7.7278 BFGS: 21 13:46:59 -365.871776 7.5095 BFGS: 22 13:46:59 -366.841998 7.2795 BFGS: 23 13:46:59 -367.769750 7.0411 BFGS: 24 13:47:00 -368.655177 6.7939 BFGS: 25 13:47:00 -369.498008 6.5370 BFGS: 26 13:47:00 -370.297907 6.2780 BFGS: 27 13:47:00 -371.054486 6.0059 BFGS: 28 13:47:00 -371.768111 5.7192 BFGS: 29 13:47:00 -372.439024 5.4278 BFGS: 30 13:47:01 -373.066611 5.1179 BFGS: 31 13:47:01 -373.650957 4.8065 BFGS: 32 13:47:01 -374.191757 4.4734 BFGS: 33 13:47:01 -374.689887 4.1500 BFGS: 34 13:47:01 -375.145307 3.7944 BFGS: 35 13:47:01 -375.558177 3.4470 BFGS: 36 13:47:01 -375.927528 3.0752 BFGS: 37 13:47:02 -376.254083 2.7121 BFGS: 38 13:47:02 -376.536987 2.3202 BFGS: 39 13:47:02 -376.777890 1.9351 BFGS: 40 13:47:02 -376.975906 1.5794 BFGS: 41 13:47:02 -377.132929 1.2106 BFGS: 42 13:47:02 -377.249994 0.8592 BFGS: 43 13:47:02 -377.329878 0.9540 BFGS: 44 13:47:03 -377.378537 1.1565 BFGS: 45 13:47:03 -377.412628 1.2949 BFGS: 46 13:47:03 -377.452332 1.3962 BFGS: 47 13:47:03 -377.496419 1.3837 BFGS: 48 13:47:03 -377.544616 1.3319 BFGS: 49 13:47:03 -377.593857 1.2502 BFGS: 50 13:47:03 -377.641894 1.1572 BFGS: 51 13:47:04 -377.687392 1.0589 BFGS: 52 13:47:04 -377.729602 0.9648 BFGS: 53 13:47:04 -377.768190 0.8753 BFGS: 54 13:47:04 -377.803155 0.7960 BFGS: 55 13:47:04 -377.834852 0.7204 BFGS: 56 13:47:04 -377.863402 0.6567 BFGS: 57 13:47:04 -377.889077 0.5960 BFGS: 58 13:47:05 -377.912065 0.5489 BFGS: 59 13:47:05 -377.932630 0.4998 BFGS: 60 13:47:05 -377.950855 0.4706 BFGS: 61 13:47:05 -377.966906 0.4702 BFGS: 62 13:47:05 -377.981048 0.4685 BFGS: 63 13:47:05 -377.993267 0.4607 BFGS: 64 13:47:05 -378.003666 0.4458 BFGS: 65 13:47:05 -378.012374 0.4202 BFGS: 66 13:47:06 -378.019670 0.3744 BFGS: 67 13:47:06 -378.026024 0.2907 BFGS: 68 13:47:06 -378.030217 0.2062 BFGS: 69 13:47:06 -378.034882 0.0763 BFGS: 70 13:47:06 -378.035888 0.0394 BFGS: 71 13:47:06 -378.036042 0.0369 BFGS: 72 13:47:06 -378.036083 0.0316 BFGS: 73 13:47:07 -378.036200 0.0185 BFGS: 74 13:47:07 -378.036267 0.0119 BFGS: 75 13:47:07 -378.036295 0.0063 BFGS: 76 13:47:07 -378.036302 0.0041 BFGS: 77 13:47:07 -378.036306 0.0027 BFGS: 78 13:47:07 -378.036307 0.0019 BFGS: 79 13:47:08 -378.036308 0.0011 BFGS: 80 13:47:08 -378.036308 0.0005 BFGS: 81 13:47:08 -378.036308 0.0002 BFGS: 82 13:47:08 -378.036308 0.0001 BFGS: 83 13:47:08 -378.036308 0.0000 BFGS: 84 13:47:08 -378.036308 0.0000 BFGS: 85 13:47:08 -378.036308 0.0000 BFGS: 86 13:47:08 -378.036308 0.0000 BFGS: 87 13:47:08 -378.036308 0.0000 BFGS: 88 13:47:08 -378.036308 0.0000 BFGS: 89 13:47:09 -378.036308 0.0000 BFGS: 90 13:47:09 -378.036308 0.0000 Minimization converged after 90 steps. Maximum force component: 4.548939210597259e-09 eV/Angstrom Maximum stress component: 6.998625974749156e-11 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 = [[0.89012624 0.69338398 0.08021439] [0.10987376 0.69338398 0.41978561] [0.39012624 0.19338398 0.08021439] [0.60987376 0.19338398 0.41978561] [0.10987376 0.30661602 0.91978561] [0.89012624 0.30661602 0.58021439] [0.60987376 0.80661602 0.91978561] [0.39012624 0.80661602 0.58021439] [1. 0.40692387 0.25 ] [0.5 0.90692387 0.25 ] [0. 0.59307613 0.75 ] [0.5 0.09307613 0.75 ] [0.9075595 0.88875072 0.4256887 ] [0.0924405 0.88875072 0.0743113 ] [0.4075595 0.38875072 0.4256887 ] [0.5924405 0.38875072 0.0743113 ] [0.0924405 0.11124928 0.5743113 ] [0.9075595 0.11124928 0.9256887 ] [0.5924405 0.61124928 0.5743113 ] [0.4075595 0.61124928 0.9256887 ] [0.77874211 0.40968575 0.30782563] [0.22125789 0.40968575 0.19217437] [0.27874211 0.90968575 0.30782563] [0.72125789 0.90968575 0.19217437] [0.22125789 0.59031425 0.69217437] [0.77874211 0.59031425 0.80782563] [0.72125789 0.09031425 0.69217437] [0.27874211 0.09031425 0.80782563]] cellpar = Cell([[11.164244069055227, -1.833517463038082e-20, -0.35194942471350965], [-9.75984454083502e-19, 4.486118940705851, 1.0429926840692716e-18], [0.8360861339447647, 1.0690500293757026e-18, 5.099011932875337]]) forces = [[ 2.78220066e-10 -1.14956652e-09 -4.54893921e-09] [-2.78220066e-10 -1.14956652e-09 4.54893921e-09] [ 2.78220066e-10 -1.14956652e-09 -4.54893921e-09] [-2.78220066e-10 -1.14956652e-09 4.54893921e-09] [-2.78220066e-10 1.14956652e-09 4.54893921e-09] [ 2.78220066e-10 1.14956652e-09 -4.54893921e-09] [-2.78220066e-10 1.14956652e-09 4.54893921e-09] [ 2.78220066e-10 1.14956652e-09 -4.54893921e-09] [ 5.94723410e-29 -2.32883408e-10 -5.44214758e-29] [ 6.05732205e-29 -2.32883408e-10 -5.44561807e-29] [-5.06653054e-29 2.32883408e-10 5.41438366e-29] [-5.06653054e-29 2.32883408e-10 5.41438366e-29] [-1.13625583e-09 -1.02230767e-09 1.40085744e-09] [ 1.13625583e-09 -1.02230767e-09 -1.40085744e-09] [-1.13625583e-09 -1.02230767e-09 1.40085744e-09] [ 1.13625583e-09 -1.02230767e-09 -1.40085744e-09] [ 1.13625583e-09 1.02230767e-09 -1.40085744e-09] [-1.13625583e-09 1.02230767e-09 1.40085744e-09] [ 1.13625583e-09 1.02230767e-09 -1.40085744e-09] [-1.13625583e-09 1.02230767e-09 1.40085744e-09] [ 4.14780443e-09 3.79792252e-10 -2.85390772e-10] [-4.14780443e-09 3.79792252e-10 2.85390772e-10] [ 4.14780443e-09 3.79792252e-10 -2.85390772e-10] [-4.14780443e-09 3.79792252e-10 2.85390772e-10] [-4.14780443e-09 -3.79792252e-10 2.85390772e-10] [ 4.14780443e-09 -3.79792252e-10 -2.85390772e-10] [-4.14780443e-09 -3.79792252e-10 2.85390772e-10] [ 4.14780443e-09 -3.79792252e-10 -2.85390772e-10]] stress = [ 4.12044205e-11 -6.99862597e-11 1.16379026e-11 -1.48066925e-30 -5.71783236e-12 1.14275198e-29] energy per atom = -13.501296714111543 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0