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 16:38:01 -224.347789 8.411240 BFGS: 1 16:38:02 -226.349947 8.410389 BFGS: 2 16:38:02 -228.040311 8.405573 BFGS: 3 16:38:03 -229.557546 8.400901 BFGS: 4 16:38:03 -230.945870 8.389613 BFGS: 5 16:38:03 -232.229407 8.375515 BFGS: 6 16:38:04 -233.427399 8.358474 BFGS: 7 16:38:05 -234.555352 8.340050 BFGS: 8 16:38:05 -235.627184 8.317442 BFGS: 9 16:38:06 -236.653726 8.297639 BFGS: 10 16:38:06 -237.643208 8.271945 BFGS: 11 16:38:06 -238.602564 8.241622 BFGS: 12 16:38:07 -239.536918 8.209265 BFGS: 13 16:38:07 -240.450675 8.178836 BFGS: 14 16:38:07 -241.345623 8.140392 BFGS: 15 16:38:08 -242.224334 8.100713 BFGS: 16 16:38:09 -243.088348 8.056929 BFGS: 17 16:38:09 -243.939290 8.013228 BFGS: 18 16:38:10 -244.778114 7.968764 BFGS: 19 16:38:11 -245.604665 7.919137 BFGS: 20 16:38:12 -246.419731 7.864402 BFGS: 21 16:38:12 -247.223823 7.807338 BFGS: 22 16:38:13 -248.017190 7.747183 BFGS: 23 16:38:13 -248.800209 7.683636 BFGS: 24 16:38:14 -249.572779 7.617319 BFGS: 25 16:38:14 -250.335123 7.548277 BFGS: 26 16:38:15 -251.086883 7.476041 BFGS: 27 16:38:15 -251.828108 7.405913 BFGS: 28 16:38:15 -252.557685 7.326184 BFGS: 29 16:38:16 -253.275755 7.242971 BFGS: 30 16:38:17 -253.982148 7.158390 BFGS: 31 16:38:17 -254.676353 7.067973 BFGS: 32 16:38:17 -255.358143 6.975302 BFGS: 33 16:38:18 -256.027193 6.880655 BFGS: 34 16:38:19 -256.683518 6.781930 BFGS: 35 16:38:19 -257.326130 6.676156 BFGS: 36 16:38:20 -257.955054 6.566261 BFGS: 37 16:38:21 -258.569773 6.453260 BFGS: 38 16:38:21 -259.169933 6.334923 BFGS: 39 16:38:22 -259.755201 6.213021 BFGS: 40 16:38:22 -260.325347 6.085832 BFGS: 41 16:38:22 -260.879699 5.954125 BFGS: 42 16:38:23 -261.417904 5.817784 BFGS: 43 16:38:23 -261.939614 5.676721 BFGS: 44 16:38:24 -262.444497 5.530843 BFGS: 45 16:38:24 -262.932232 5.380058 BFGS: 46 16:38:24 -263.402556 5.226643 BFGS: 47 16:38:25 -263.855380 5.078212 BFGS: 48 16:38:25 -264.290092 4.921275 BFGS: 49 16:38:26 -264.706440 4.750410 BFGS: 50 16:38:26 -265.104396 4.574131 BFGS: 51 16:38:27 -265.483729 4.392364 BFGS: 52 16:38:27 -265.844549 4.209743 BFGS: 53 16:38:28 -266.186285 4.016737 BFGS: 54 16:38:28 -266.508779 3.817892 BFGS: 55 16:38:29 -266.811942 3.614396 BFGS: 56 16:38:29 -267.095702 3.406024 BFGS: 57 16:38:30 -267.359836 3.188845 BFGS: 58 16:38:30 -267.603920 2.965336 BFGS: 59 16:38:31 -267.827747 2.735350 BFGS: 60 16:38:31 -268.031131 2.498763 BFGS: 61 16:38:32 -268.214111 2.258824 BFGS: 62 16:38:32 -268.376401 2.010701 BFGS: 63 16:38:33 -268.517848 1.753551 BFGS: 64 16:38:33 -268.638145 1.489348 BFGS: 65 16:38:33 -268.737275 1.220071 BFGS: 66 16:38:34 -268.815171 0.941836 BFGS: 67 16:38:34 -268.871811 0.656387 BFGS: 68 16:38:34 -268.907389 0.365505 BFGS: 69 16:38:34 -268.922828 0.278543 BFGS: 70 16:38:34 -268.925139 0.312830 BFGS: 71 16:38:34 -268.930122 0.343944 BFGS: 72 16:38:35 -268.940372 0.346662 BFGS: 73 16:38:35 -268.951715 0.317742 BFGS: 74 16:38:36 -268.961800 0.312607 BFGS: 75 16:38:36 -268.970135 0.240288 BFGS: 76 16:38:36 -268.975115 0.304009 BFGS: 77 16:38:37 -268.978247 0.314585 BFGS: 78 16:38:38 -268.984225 0.278293 BFGS: 79 16:38:38 -268.989239 0.181860 BFGS: 80 16:38:39 -268.992709 0.123055 BFGS: 81 16:38:39 -268.994280 0.086183 BFGS: 82 16:38:39 -268.995312 0.071040 BFGS: 83 16:38:40 -268.996050 0.052012 BFGS: 84 16:38:40 -268.996341 0.022755 BFGS: 85 16:38:41 -268.996451 0.018660 BFGS: 86 16:38:41 -268.996508 0.015109 BFGS: 87 16:38:41 -268.996549 0.014602 BFGS: 88 16:38:42 -268.996565 0.011246 BFGS: 89 16:38:42 -268.996571 0.006155 BFGS: 90 16:38:42 -268.996573 0.002378 BFGS: 91 16:38:43 -268.996574 0.000924 BFGS: 92 16:38:43 -268.996574 0.000131 BFGS: 93 16:38:43 -268.996574 0.000021 BFGS: 94 16:38:43 -268.996574 0.000004 BFGS: 95 16:38:44 -268.996574 0.000000 BFGS: 96 16:38:44 -268.996574 0.000000 BFGS: 97 16:38:44 -268.996574 0.000000 BFGS: 98 16:38:45 -268.996574 0.000000 BFGS: 99 16:38:45 -268.996574 0.000000 Minimization converged after 99 steps. Maximum force component: 8.370762882625511e-09 eV/Angstrom Maximum stress component: 1.100432539340553e-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 = [[0.00000000e+00 7.61926447e-01 2.50000000e-01] [0.00000000e+00 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 1.00000000e+00 0.00000000e+00] [6.66666667e-01 1.00000000e+00 5.00000000e-01] [8.33333333e-01 5.00000000e-01 0.00000000e+00] [1.66666667e-01 5.00000000e-01 5.00000000e-01] [6.66666667e-01 1.00000000e+00 3.76249848e-37] [3.33333333e-01 1.00000000e+00 5.00000000e-01] [1.66666667e-01 5.00000000e-01 8.11274773e-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] [0.00000000e+00 4.07001797e-01 2.50000000e-01] [2.27846915e-37 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([[11.825759468768766, -2.3888376855386306e-36, 0.0], [4.275975357614084e-37, 6.827605412557434, 0.0], [0.0, 0.0, 4.754672470118625]]) forces = [[-5.24242009e-46 -8.37076288e-09 0.00000000e+00] [ 5.24242009e-46 8.37076288e-09 0.00000000e+00] [-5.24242009e-46 -8.37076288e-09 0.00000000e+00] [ 5.24242009e-46 8.37076288e-09 0.00000000e+00] [-1.42840467e-09 2.88541884e-46 -3.75077523e-30] [ 1.42840467e-09 -2.88541884e-46 -1.87538761e-30] [-1.42840467e-09 2.88541884e-46 -3.75077523e-30] [ 1.42840467e-09 -2.88541884e-46 -1.87538761e-30] [ 1.42840467e-09 -2.88541884e-46 3.75077523e-30] [-1.42840467e-09 1.34650775e-30 1.87538761e-30] [ 1.42840467e-09 -2.88541884e-46 3.75077523e-30] [-1.42840467e-09 1.34650775e-30 1.87538761e-30] [-3.69414253e-09 4.57820116e-09 -2.34423452e-31] [ 3.69414253e-09 -4.57820116e-09 2.34423452e-31] [ 3.69414253e-09 4.57820116e-09 -2.34423452e-31] [-3.69414253e-09 -4.57820116e-09 2.34423452e-31] [-3.69414253e-09 4.57820116e-09 -2.34423452e-31] [ 3.69414253e-09 -4.57820116e-09 2.34423452e-31] [ 3.69414253e-09 4.57820116e-09 -4.68846904e-31] [-3.69414253e-09 -4.57820116e-09 4.68846904e-31] [ 1.53806278e-46 2.45588079e-09 0.00000000e+00] [-1.53806278e-46 -2.45588079e-09 5.86058630e-32] [ 1.53806278e-46 2.45588079e-09 0.00000000e+00] [-1.53806278e-46 -2.45588079e-09 -5.86058630e-32] [-3.62930973e-09 -5.84014064e-11 0.00000000e+00] [ 3.62930973e-09 5.84014064e-11 2.34423452e-31] [ 3.62930973e-09 -5.84014064e-11 0.00000000e+00] [-3.62930973e-09 5.84014064e-11 -7.32573287e-33] [-3.62930973e-09 -5.84014064e-11 0.00000000e+00] [ 3.62930973e-09 5.84014064e-11 -1.70323289e-31] [ 3.62930973e-09 -5.84014064e-11 0.00000000e+00] [-3.62930973e-09 5.84014064e-11 -1.75817589e-31]] stress = [-1.88657419e-11 1.10043254e-10 -5.92868729e-11 0.00000000e+00 0.00000000e+00 3.47877253e-48] energy per atom = -8.406142942537791 =============================================== 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.