element(s): ['Mn', 'Si'] AFLOW prototype label: A5B3_oC32_63_ceg_cg Parameter names: ['a', 'b/a', 'c/a', 'y1', 'y2', 'x3', 'x4', 'y4', 'x5', 'y5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['12.4691', '0.59493468', '0.42777747', '0.72523638', '0.39577642', '0.32884152', '0.12101079', '0.11976932', '0.31027276', '0.30019639'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Mn', 'Mn', 'Mn', 'Si', 'Si'] representative atom coordinates = [[0. 0.72523638 0.25 ] [0.32884152 0. 0. ] [0.12101079 0.11976932 0.25 ] [0. 0.39577642 0.25 ] [0.31027276 0.30019639 0.25 ]] spacegroup = 63 cell = [[12.4691, 0, 0], [0, 7.4183, 0], [0, 0, 5.334]] ========================================= Step Time Energy fmax BFGS: 0 12:09:25 -224.347789 8.411240 BFGS: 1 12:09:26 -226.349947 8.410389 BFGS: 2 12:09:26 -228.040311 8.405573 BFGS: 3 12:09:27 -229.557546 8.400901 BFGS: 4 12:09:28 -230.945870 8.389613 BFGS: 5 12:09:28 -232.229407 8.375515 BFGS: 6 12:09:29 -233.427399 8.358474 BFGS: 7 12:09:29 -234.555352 8.340050 BFGS: 8 12:09:30 -235.627184 8.317442 BFGS: 9 12:09:31 -236.653726 8.297639 BFGS: 10 12:09:32 -237.643208 8.271945 BFGS: 11 12:09:32 -238.602564 8.241622 BFGS: 12 12:09:33 -239.536918 8.209265 BFGS: 13 12:09:34 -240.450675 8.178836 BFGS: 14 12:09:35 -241.345623 8.140392 BFGS: 15 12:09:35 -242.224334 8.100713 BFGS: 16 12:09:36 -243.088348 8.056929 BFGS: 17 12:09:37 -243.939290 8.013228 BFGS: 18 12:09:38 -244.778114 7.968764 BFGS: 19 12:09:38 -245.604665 7.919137 BFGS: 20 12:09:39 -246.419731 7.864402 BFGS: 21 12:09:40 -247.223823 7.807338 BFGS: 22 12:09:41 -248.017190 7.747183 BFGS: 23 12:09:41 -248.800209 7.683636 BFGS: 24 12:09:42 -249.572779 7.617319 BFGS: 25 12:09:43 -250.335123 7.548277 BFGS: 26 12:09:44 -251.086883 7.476041 BFGS: 27 12:09:44 -251.828108 7.405913 BFGS: 28 12:09:45 -252.557685 7.326184 BFGS: 29 12:09:46 -253.275755 7.242971 BFGS: 30 12:09:46 -253.982148 7.158390 BFGS: 31 12:09:47 -254.676353 7.067973 BFGS: 32 12:09:48 -255.358143 6.975302 BFGS: 33 12:09:49 -256.027193 6.880655 BFGS: 34 12:09:49 -256.683518 6.781930 BFGS: 35 12:09:50 -257.326130 6.676156 BFGS: 36 12:09:51 -257.955054 6.566261 BFGS: 37 12:09:52 -258.569773 6.453260 BFGS: 38 12:09:53 -259.169933 6.334923 BFGS: 39 12:09:53 -259.755201 6.213021 BFGS: 40 12:09:54 -260.325347 6.085832 BFGS: 41 12:09:55 -260.879699 5.954125 BFGS: 42 12:09:55 -261.417904 5.817784 BFGS: 43 12:09:56 -261.939614 5.676721 BFGS: 44 12:09:57 -262.444497 5.530843 BFGS: 45 12:09:58 -262.932232 5.380058 BFGS: 46 12:09:59 -263.402556 5.226643 BFGS: 47 12:10:00 -263.855380 5.078212 BFGS: 48 12:10:01 -264.290092 4.921275 BFGS: 49 12:10:02 -264.706440 4.750410 BFGS: 50 12:10:03 -265.104396 4.574131 BFGS: 51 12:10:04 -265.483729 4.392364 BFGS: 52 12:10:05 -265.844549 4.209743 BFGS: 53 12:10:05 -266.186285 4.016737 BFGS: 54 12:10:06 -266.508779 3.817892 BFGS: 55 12:10:07 -266.811942 3.614396 BFGS: 56 12:10:08 -267.095702 3.406024 BFGS: 57 12:10:09 -267.359836 3.188845 BFGS: 58 12:10:10 -267.603920 2.965336 BFGS: 59 12:10:10 -267.827747 2.735350 BFGS: 60 12:10:11 -268.031131 2.498763 BFGS: 61 12:10:12 -268.214111 2.258824 BFGS: 62 12:10:13 -268.376401 2.010701 BFGS: 63 12:10:14 -268.517848 1.753551 BFGS: 64 12:10:15 -268.638145 1.489348 BFGS: 65 12:10:16 -268.737275 1.220071 BFGS: 66 12:10:17 -268.815171 0.941836 BFGS: 67 12:10:18 -268.871811 0.656387 BFGS: 68 12:10:19 -268.907389 0.365505 BFGS: 69 12:10:20 -268.922828 0.278543 BFGS: 70 12:10:21 -268.925139 0.312830 BFGS: 71 12:10:22 -268.930122 0.343944 BFGS: 72 12:10:22 -268.940372 0.346662 BFGS: 73 12:10:23 -268.951715 0.317742 BFGS: 74 12:10:24 -268.961800 0.312607 BFGS: 75 12:10:25 -268.970135 0.240288 BFGS: 76 12:10:25 -268.975115 0.304009 BFGS: 77 12:10:26 -268.978247 0.314585 BFGS: 78 12:10:27 -268.984225 0.278293 BFGS: 79 12:10:28 -268.989239 0.181860 BFGS: 80 12:10:29 -268.992709 0.123055 BFGS: 81 12:10:30 -268.994280 0.086183 BFGS: 82 12:10:30 -268.995312 0.071040 BFGS: 83 12:10:31 -268.996050 0.052012 BFGS: 84 12:10:32 -268.996341 0.022755 BFGS: 85 12:10:33 -268.996451 0.018660 BFGS: 86 12:10:34 -268.996508 0.015109 BFGS: 87 12:10:35 -268.996549 0.014602 BFGS: 88 12:10:36 -268.996565 0.011246 BFGS: 89 12:10:36 -268.996571 0.006155 BFGS: 90 12:10:37 -268.996573 0.002378 BFGS: 91 12:10:38 -268.996574 0.000924 BFGS: 92 12:10:39 -268.996574 0.000131 BFGS: 93 12:10:39 -268.996574 0.000021 BFGS: 94 12:10:40 -268.996574 0.000004 BFGS: 95 12:10:41 -268.996574 0.000000 BFGS: 96 12:10:42 -268.996574 0.000000 BFGS: 97 12:10:42 -268.996574 0.000000 BFGS: 98 12:10:43 -268.996574 0.000000 BFGS: 99 12:10:44 -268.996574 0.000000 Minimization converged after 99 steps. Maximum force component: 8.370776872458837e-09 eV/Angstrom Maximum stress component: 1.1004104023866167e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[3.15972939e-35 7.61926447e-01 2.50000000e-01] [2.27917099e-36 2.38073553e-01 7.50000000e-01] [5.00000000e-01 2.61926447e-01 2.50000000e-01] [5.00000000e-01 7.38073553e-01 7.50000000e-01] [3.33333333e-01 5.98640133e-17 0.00000000e+00] [6.66666667e-01 5.98640133e-17 5.00000000e-01] [8.33333333e-01 5.00000000e-01 2.35392744e-36] [1.66666667e-01 5.00000000e-01 5.00000000e-01] [6.66666667e-01 5.98640133e-17 1.17108553e-36] [3.33333333e-01 5.98640133e-17 5.00000000e-01] [1.66666667e-01 5.00000000e-01 1.13140535e-37] [8.33333333e-01 5.00000000e-01 5.00000000e-01] [1.19036777e-01 1.19036777e-01 2.50000000e-01] [8.80963223e-01 8.80963223e-01 7.50000000e-01] [8.80963223e-01 1.19036777e-01 2.50000000e-01] [1.19036777e-01 8.80963223e-01 7.50000000e-01] [6.19036777e-01 6.19036777e-01 2.50000000e-01] [3.80963223e-01 3.80963223e-01 7.50000000e-01] [3.80963223e-01 6.19036777e-01 2.50000000e-01] [6.19036777e-01 3.80963223e-01 7.50000000e-01] [5.35584629e-37 4.07001797e-01 2.50000000e-01] [0.00000000e+00 5.92998203e-01 7.50000000e-01] [5.00000000e-01 9.07001797e-01 2.50000000e-01] [5.00000000e-01 9.29982032e-02 7.50000000e-01] [2.96499102e-01 2.96499102e-01 2.50000000e-01] [7.03500898e-01 7.03500898e-01 7.50000000e-01] [7.03500898e-01 2.96499102e-01 2.50000000e-01] [2.96499102e-01 7.03500898e-01 7.50000000e-01] [7.96499102e-01 7.96499102e-01 2.50000000e-01] [2.03500898e-01 2.03500898e-01 7.50000000e-01] [2.03500898e-01 7.96499102e-01 2.50000000e-01] [7.96499102e-01 2.03500898e-01 7.50000000e-01]] cellpar = Cell([[11.825759468768764, 2.059632687975878e-36, 0.0], [1.7086271416537038e-36, 6.827605412557433, 0.0], [0.0, 0.0, 4.754672470118624]]) forces = [[-2.09481007e-45 -8.37077687e-09 -2.34423452e-31] [ 2.09481007e-45 8.37077687e-09 2.34423452e-31] [-2.09481007e-45 -8.37077687e-09 0.00000000e+00] [ 2.09481007e-45 8.37077687e-09 2.34423452e-31] [-1.42842930e-09 1.68313468e-31 -9.37693807e-31] [ 1.42842930e-09 2.48782303e-46 -4.68846904e-31] [-1.42842930e-09 -2.48782303e-46 -4.68846904e-31] [ 1.42842930e-09 2.48782303e-46 0.00000000e+00] [ 1.42842930e-09 2.48782303e-46 0.00000000e+00] [-1.42842930e-09 3.36626937e-31 4.68846904e-31] [ 1.42842930e-09 2.48782303e-46 -4.68846904e-31] [-1.42842930e-09 -2.48782303e-46 9.37693807e-31] [-3.69416753e-09 4.57822940e-09 9.37693807e-31] [ 3.69416753e-09 -4.57822940e-09 -7.03270355e-31] [ 3.69416753e-09 4.57822940e-09 9.37693807e-31] [-3.69416753e-09 -4.57822940e-09 0.00000000e+00] [-3.69416753e-09 4.57822940e-09 4.68846904e-31] [ 3.69416753e-09 -4.57822940e-09 4.68846904e-31] [ 3.69416753e-09 4.57822940e-09 4.68846904e-31] [-3.69416753e-09 -4.57822940e-09 -2.34423452e-31] [ 6.14585567e-46 2.45585924e-09 0.00000000e+00] [-6.14585567e-46 -2.45585924e-09 1.17211726e-31] [ 6.14585567e-46 2.45585924e-09 0.00000000e+00] [-6.14585567e-46 -2.45585924e-09 -3.51635178e-31] [-3.62933568e-09 -5.84399972e-11 0.00000000e+00] [ 3.62933568e-09 5.84399972e-11 -1.17211726e-31] [ 3.62933568e-09 -5.84399972e-11 0.00000000e+00] [-3.62933568e-09 5.84399972e-11 4.10241041e-31] [-3.62933568e-09 -5.84399972e-11 0.00000000e+00] [ 3.62933568e-09 5.84399972e-11 -5.86058630e-32] [ 3.62933568e-09 -5.84399972e-11 0.00000000e+00] [-3.62933568e-09 5.84399972e-11 2.63726383e-31]] stress = [-1.88700903e-11 1.10041040e-10 -5.92895745e-11 0.00000000e+00 0.00000000e+00 -6.10636831e-34] energy per atom = -8.406142942537787 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A5B3_oC32_63_ceg_cg, while relaxed is A5B3_hP16_193_dg_g. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.