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 16:52:32 -224.347789 8.4112 BFGS: 1 16:52:32 -226.349947 8.4104 BFGS: 2 16:52:33 -228.040311 8.4056 BFGS: 3 16:52:33 -229.557546 8.4009 BFGS: 4 16:52:33 -230.945870 8.3896 BFGS: 5 16:52:33 -232.229407 8.3755 BFGS: 6 16:52:34 -233.427399 8.3585 BFGS: 7 16:52:34 -234.555352 8.3400 BFGS: 8 16:52:34 -235.627184 8.3174 BFGS: 9 16:52:34 -236.653726 8.2976 BFGS: 10 16:52:34 -237.643208 8.2719 BFGS: 11 16:52:35 -238.602564 8.2416 BFGS: 12 16:52:35 -239.536918 8.2093 BFGS: 13 16:52:35 -240.450675 8.1788 BFGS: 14 16:52:35 -241.345623 8.1404 BFGS: 15 16:52:35 -242.224334 8.1007 BFGS: 16 16:52:35 -243.088348 8.0569 BFGS: 17 16:52:36 -243.939290 8.0132 BFGS: 18 16:52:36 -244.778114 7.9688 BFGS: 19 16:52:36 -245.604665 7.9191 BFGS: 20 16:52:36 -246.419731 7.8644 BFGS: 21 16:52:36 -247.223823 7.8073 BFGS: 22 16:52:36 -248.017190 7.7472 BFGS: 23 16:52:36 -248.800209 7.6836 BFGS: 24 16:52:36 -249.572779 7.6173 BFGS: 25 16:52:36 -250.335123 7.5483 BFGS: 26 16:52:37 -251.086883 7.4760 BFGS: 27 16:52:37 -251.828108 7.4059 BFGS: 28 16:52:37 -252.557685 7.3262 BFGS: 29 16:52:37 -253.275755 7.2430 BFGS: 30 16:52:37 -253.982148 7.1584 BFGS: 31 16:52:37 -254.676353 7.0680 BFGS: 32 16:52:38 -255.358143 6.9753 BFGS: 33 16:52:38 -256.027193 6.8807 BFGS: 34 16:52:38 -256.683518 6.7819 BFGS: 35 16:52:38 -257.326130 6.6762 BFGS: 36 16:52:38 -257.955054 6.5663 BFGS: 37 16:52:38 -258.569773 6.4533 BFGS: 38 16:52:38 -259.169933 6.3349 BFGS: 39 16:52:38 -259.755201 6.2130 BFGS: 40 16:52:39 -260.325347 6.0858 BFGS: 41 16:52:39 -260.879699 5.9541 BFGS: 42 16:52:39 -261.417904 5.8178 BFGS: 43 16:52:39 -261.939614 5.6767 BFGS: 44 16:52:39 -262.444497 5.5308 BFGS: 45 16:52:39 -262.932232 5.3801 BFGS: 46 16:52:39 -263.402556 5.2266 BFGS: 47 16:52:39 -263.855380 5.0782 BFGS: 48 16:52:40 -264.290092 4.9213 BFGS: 49 16:52:40 -264.706440 4.7504 BFGS: 50 16:52:40 -265.104396 4.5741 BFGS: 51 16:52:40 -265.483729 4.3924 BFGS: 52 16:52:40 -265.844549 4.2097 BFGS: 53 16:52:40 -266.186285 4.0167 BFGS: 54 16:52:40 -266.508779 3.8179 BFGS: 55 16:52:40 -266.811942 3.6144 BFGS: 56 16:52:40 -267.095702 3.4060 BFGS: 57 16:52:40 -267.359836 3.1888 BFGS: 58 16:52:40 -267.603920 2.9653 BFGS: 59 16:52:41 -267.827747 2.7353 BFGS: 60 16:52:41 -268.031131 2.4988 BFGS: 61 16:52:41 -268.214111 2.2588 BFGS: 62 16:52:41 -268.376401 2.0107 BFGS: 63 16:52:41 -268.517848 1.7536 BFGS: 64 16:52:41 -268.638145 1.4893 BFGS: 65 16:52:41 -268.737275 1.2201 BFGS: 66 16:52:41 -268.815171 0.9418 BFGS: 67 16:52:41 -268.871811 0.6564 BFGS: 68 16:52:41 -268.907389 0.3655 BFGS: 69 16:52:41 -268.922828 0.2785 BFGS: 70 16:52:41 -268.925139 0.3128 BFGS: 71 16:52:41 -268.930122 0.3439 BFGS: 72 16:52:42 -268.940372 0.3467 BFGS: 73 16:52:42 -268.951715 0.3177 BFGS: 74 16:52:42 -268.961800 0.3126 BFGS: 75 16:52:42 -268.970135 0.2403 BFGS: 76 16:52:42 -268.975115 0.3040 BFGS: 77 16:52:42 -268.978247 0.3146 BFGS: 78 16:52:42 -268.984225 0.2783 BFGS: 79 16:52:42 -268.989239 0.1819 BFGS: 80 16:52:42 -268.992709 0.1231 BFGS: 81 16:52:42 -268.994280 0.0862 BFGS: 82 16:52:42 -268.995312 0.0710 BFGS: 83 16:52:42 -268.996050 0.0520 BFGS: 84 16:52:42 -268.996341 0.0228 BFGS: 85 16:52:42 -268.996451 0.0187 BFGS: 86 16:52:43 -268.996508 0.0151 BFGS: 87 16:52:43 -268.996549 0.0146 BFGS: 88 16:52:43 -268.996565 0.0112 BFGS: 89 16:52:43 -268.996571 0.0062 BFGS: 90 16:52:43 -268.996573 0.0024 BFGS: 91 16:52:43 -268.996574 0.0009 BFGS: 92 16:52:43 -268.996574 0.0001 BFGS: 93 16:52:43 -268.996574 0.0000 BFGS: 94 16:52:43 -268.996574 0.0000 BFGS: 95 16:52:43 -268.996574 0.0000 BFGS: 96 16:52:43 -268.996574 0.0000 BFGS: 97 16:52:43 -268.996574 0.0000 BFGS: 98 16:52:43 -268.996574 0.0000 BFGS: 99 16:52:44 -268.996574 0.0000 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.