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 16:02:34 -334.298137 11.199998 BFGS: 1 16:02:34 -336.825790 11.371947 BFGS: 2 16:02:35 -338.831189 11.472929 BFGS: 3 16:02:35 -340.606761 11.479123 BFGS: 4 16:02:36 -342.277088 11.458728 BFGS: 5 16:02:36 -343.874604 11.414473 BFGS: 6 16:02:37 -345.417625 11.356521 BFGS: 7 16:02:37 -346.915074 11.287799 BFGS: 8 16:02:38 -348.373046 11.210789 BFGS: 9 16:02:38 -349.793197 11.121721 BFGS: 10 16:02:39 -351.177399 11.022903 BFGS: 11 16:02:39 -352.526323 10.915709 BFGS: 12 16:02:40 -353.839964 10.797702 BFGS: 13 16:02:40 -355.118877 10.673503 BFGS: 14 16:02:41 -356.363556 10.544953 BFGS: 15 16:02:41 -357.572677 10.401553 BFGS: 16 16:02:42 -358.746722 10.246067 BFGS: 17 16:02:43 -359.885761 10.082703 BFGS: 18 16:02:43 -360.989413 9.909005 BFGS: 19 16:02:44 -362.057210 9.729148 BFGS: 20 16:02:44 -363.088294 9.535774 BFGS: 21 16:02:45 -364.083072 9.333831 BFGS: 22 16:02:45 -365.041233 9.123430 BFGS: 23 16:02:46 -365.963097 8.907739 BFGS: 24 16:02:46 -366.848240 8.683091 BFGS: 25 16:02:47 -367.696327 8.446365 BFGS: 26 16:02:48 -368.507441 8.200199 BFGS: 27 16:02:48 -369.281782 7.949932 BFGS: 28 16:02:49 -370.018631 7.687651 BFGS: 29 16:02:50 -370.718677 7.421359 BFGS: 30 16:02:50 -371.381336 7.144501 BFGS: 31 16:02:51 -372.007568 6.865057 BFGS: 32 16:02:51 -372.596511 6.572006 BFGS: 33 16:02:52 -373.149558 6.284823 BFGS: 34 16:02:52 -373.666246 5.981156 BFGS: 35 16:02:53 -374.147795 5.674245 BFGS: 36 16:02:53 -374.593448 5.356622 BFGS: 37 16:02:54 -375.004666 5.040206 BFGS: 38 16:02:55 -375.380831 4.705080 BFGS: 39 16:02:55 -375.724550 4.381397 BFGS: 40 16:02:56 -376.033917 4.041044 BFGS: 41 16:02:56 -376.312544 3.711782 BFGS: 42 16:02:57 -376.558436 3.358177 BFGS: 43 16:02:57 -376.774273 3.022200 BFGS: 44 16:02:58 -376.960086 2.670225 BFGS: 45 16:02:58 -377.117697 2.326321 BFGS: 46 16:02:59 -377.248268 1.977927 BFGS: 47 16:03:00 -377.353866 1.643785 BFGS: 48 16:03:00 -377.436700 1.305968 BFGS: 49 16:03:01 -377.499261 0.984294 BFGS: 50 16:03:01 -377.544824 0.669127 BFGS: 51 16:03:02 -377.577152 0.829509 BFGS: 52 16:03:02 -377.600993 1.005418 BFGS: 53 16:03:03 -377.622068 1.150873 BFGS: 54 16:03:03 -377.646332 1.238450 BFGS: 55 16:03:04 -377.676987 1.267112 BFGS: 56 16:03:04 -377.714441 1.248348 BFGS: 57 16:03:05 -377.753495 1.179699 BFGS: 58 16:03:05 -377.790970 1.094498 BFGS: 59 16:03:06 -377.825970 0.978074 BFGS: 60 16:03:06 -377.857945 0.866052 BFGS: 61 16:03:07 -377.886211 0.733319 BFGS: 62 16:03:07 -377.910680 0.615992 BFGS: 63 16:03:08 -377.931477 0.486207 BFGS: 64 16:03:08 -377.948830 0.373661 BFGS: 65 16:03:09 -377.963049 0.406764 BFGS: 66 16:03:09 -377.974739 0.480619 BFGS: 67 16:03:10 -377.984617 0.538320 BFGS: 68 16:03:10 -377.993502 0.574816 BFGS: 69 16:03:10 -378.002443 0.576906 BFGS: 70 16:03:11 -378.012125 0.531426 BFGS: 71 16:03:11 -378.023579 0.382557 BFGS: 72 16:03:12 -378.031178 0.203352 BFGS: 73 16:03:12 -378.035207 0.052170 BFGS: 74 16:03:13 -378.036039 0.036661 BFGS: 75 16:03:13 -378.036173 0.028551 BFGS: 76 16:03:14 -378.036244 0.019415 BFGS: 77 16:03:14 -378.036288 0.007915 BFGS: 78 16:03:15 -378.036297 0.006202 BFGS: 79 16:03:15 -378.036300 0.005751 BFGS: 80 16:03:16 -378.036303 0.004876 BFGS: 81 16:03:16 -378.036306 0.002855 BFGS: 82 16:03:17 -378.036308 0.001687 BFGS: 83 16:03:17 -378.036308 0.000810 BFGS: 84 16:03:18 -378.036308 0.000321 BFGS: 85 16:03:18 -378.036308 0.000166 BFGS: 86 16:03:19 -378.036308 0.000056 BFGS: 87 16:03:19 -378.036308 0.000030 BFGS: 88 16:03:20 -378.036308 0.000008 BFGS: 89 16:03:20 -378.036308 0.000002 BFGS: 90 16:03:21 -378.036308 0.000001 BFGS: 91 16:03:21 -378.036308 0.000000 BFGS: 92 16:03:22 -378.036308 0.000000 BFGS: 93 16:03:22 -378.036308 0.000000 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 16:03:42 -333.562420 9.607492 BFGS: 1 16:03:42 -336.612906 9.829988 BFGS: 2 16:03:43 -338.920095 9.961097 BFGS: 3 16:03:43 -340.895952 9.991831 BFGS: 4 16:03:44 -342.741276 9.974624 BFGS: 5 16:03:44 -344.496404 9.921478 BFGS: 6 16:03:45 -346.187214 9.844056 BFGS: 7 16:03:45 -347.824551 9.749325 BFGS: 8 16:03:46 -349.409861 9.638089 BFGS: 9 16:03:46 -350.944158 9.518663 BFGS: 10 16:03:47 -352.429791 9.384411 BFGS: 11 16:03:47 -353.868321 9.257874 BFGS: 12 16:03:48 -355.261432 9.128946 BFGS: 13 16:03:48 -356.609695 8.992234 BFGS: 14 16:03:49 -357.914177 8.840900 BFGS: 15 16:03:49 -359.175851 8.678460 BFGS: 16 16:03:50 -360.396003 8.506788 BFGS: 17 16:03:50 -361.574299 8.324654 BFGS: 18 16:03:51 -362.711374 8.135736 BFGS: 19 16:03:51 -363.806625 7.938907 BFGS: 20 16:03:52 -364.859930 7.727781 BFGS: 21 16:03:52 -365.871776 7.509467 BFGS: 22 16:03:53 -366.841998 7.279510 BFGS: 23 16:03:53 -367.769750 7.041089 BFGS: 24 16:03:54 -368.655177 6.793874 BFGS: 25 16:03:54 -369.498008 6.537030 BFGS: 26 16:03:54 -370.297907 6.278031 BFGS: 27 16:03:55 -371.054486 6.005873 BFGS: 28 16:03:55 -371.768111 5.719203 BFGS: 29 16:03:56 -372.439024 5.427787 BFGS: 30 16:03:56 -373.066611 5.117920 BFGS: 31 16:03:57 -373.650957 4.806496 BFGS: 32 16:03:57 -374.191757 4.473440 BFGS: 33 16:03:57 -374.689887 4.149984 BFGS: 34 16:03:58 -375.145307 3.794421 BFGS: 35 16:03:58 -375.558177 3.447026 BFGS: 36 16:03:59 -375.927528 3.075177 BFGS: 37 16:03:59 -376.254083 2.712058 BFGS: 38 16:04:00 -376.536987 2.320168 BFGS: 39 16:04:00 -376.777890 1.935140 BFGS: 40 16:04:01 -376.975906 1.579396 BFGS: 41 16:04:01 -377.132929 1.210600 BFGS: 42 16:04:02 -377.249994 0.859225 BFGS: 43 16:04:02 -377.329878 0.953985 BFGS: 44 16:04:03 -377.378537 1.156496 BFGS: 45 16:04:03 -377.412628 1.294854 BFGS: 46 16:04:04 -377.452332 1.396166 BFGS: 47 16:04:04 -377.496419 1.383662 BFGS: 48 16:04:05 -377.544616 1.331879 BFGS: 49 16:04:05 -377.593857 1.250225 BFGS: 50 16:04:05 -377.641894 1.157188 BFGS: 51 16:04:06 -377.687392 1.058888 BFGS: 52 16:04:06 -377.729602 0.964771 BFGS: 53 16:04:07 -377.768190 0.875280 BFGS: 54 16:04:07 -377.803155 0.796001 BFGS: 55 16:04:08 -377.834852 0.720382 BFGS: 56 16:04:08 -377.863402 0.656675 BFGS: 57 16:04:09 -377.889077 0.596013 BFGS: 58 16:04:09 -377.912065 0.548937 BFGS: 59 16:04:10 -377.932630 0.499834 BFGS: 60 16:04:10 -377.950855 0.470555 BFGS: 61 16:04:10 -377.966906 0.470159 BFGS: 62 16:04:11 -377.981048 0.468529 BFGS: 63 16:04:11 -377.993267 0.460662 BFGS: 64 16:04:12 -378.003666 0.445803 BFGS: 65 16:04:12 -378.012374 0.420158 BFGS: 66 16:04:13 -378.019670 0.374396 BFGS: 67 16:04:13 -378.026024 0.290731 BFGS: 68 16:04:14 -378.030217 0.206182 BFGS: 69 16:04:14 -378.034882 0.076302 BFGS: 70 16:04:15 -378.035888 0.039448 BFGS: 71 16:04:15 -378.036042 0.036940 BFGS: 72 16:04:16 -378.036083 0.031597 BFGS: 73 16:04:16 -378.036200 0.018463 BFGS: 74 16:04:16 -378.036267 0.011853 BFGS: 75 16:04:17 -378.036295 0.006268 BFGS: 76 16:04:17 -378.036302 0.004136 BFGS: 77 16:04:18 -378.036306 0.002655 BFGS: 78 16:04:18 -378.036307 0.001905 BFGS: 79 16:04:19 -378.036308 0.001073 BFGS: 80 16:04:19 -378.036308 0.000527 BFGS: 81 16:04:20 -378.036308 0.000163 BFGS: 82 16:04:20 -378.036308 0.000056 BFGS: 83 16:04:21 -378.036308 0.000021 BFGS: 84 16:04:21 -378.036308 0.000009 BFGS: 85 16:04:22 -378.036308 0.000002 BFGS: 86 16:04:22 -378.036308 0.000000 BFGS: 87 16:04:23 -378.036308 0.000000 BFGS: 88 16:04:23 -378.036308 0.000000 BFGS: 89 16:04:24 -378.036308 0.000000 BFGS: 90 16:04:24 -378.036308 0.000000 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