element(s): ['Mn', 'Pd'] AFLOW prototype label: A11B21_tP32_123_aejk_bcdfst Parameter names: ['a', 'c/a', 'x7', 'x8', 'x9', 'z9', 'x10', 'z10'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.3294', '0.86685716', '0.73824836', '0.75514651', '0.75106747', '0.24407189', '0.75338709', '0.26123789'] model name: EAM_IMD_SchopfBrommerFrigan_2012_AlMnPd__MO_878712978062_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Mn', 'Mn', 'Mn', 'Mn', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd'] representative atom coordinates = [[0. 0. 0. ] [0. 0.5 0.5 ] [0.73824836 0.73824836 0. ] [0.75514651 0.75514651 0.5 ] [0. 0. 0.5 ] [0.5 0.5 0. ] [0.5 0.5 0.5 ] [0. 0.5 0. ] [0.75106747 0. 0.24407189] [0.75338709 0.5 0.26123789]] spacegroup = 123 cell = [[8.3294, 0, 0], [0, 8.3294, 0], [0, 0, 7.2204]] ========================================= Step Time Energy fmax BFGS: 0 13:34:43 -125.049919 4.7235 BFGS: 1 13:34:43 -125.677416 4.5878 BFGS: 2 13:34:43 -126.270323 4.4463 BFGS: 3 13:34:43 -126.831918 4.3003 BFGS: 4 13:34:43 -127.364691 4.1507 BFGS: 5 13:34:43 -127.870649 3.9985 BFGS: 6 13:34:43 -128.351487 3.8444 BFGS: 7 13:34:44 -128.808683 3.6892 BFGS: 8 13:34:44 -129.243550 3.5333 BFGS: 9 13:34:45 -129.657272 3.3773 BFGS: 10 13:34:45 -130.050924 3.2216 BFGS: 11 13:34:46 -130.425486 3.0666 BFGS: 12 13:34:46 -130.781864 2.9125 BFGS: 13 13:34:46 -131.120896 2.7597 BFGS: 14 13:34:46 -131.443366 2.6084 BFGS: 15 13:34:46 -131.750021 2.4588 BFGS: 16 13:34:47 -132.041570 2.3111 BFGS: 17 13:34:47 -132.318702 2.1654 BFGS: 18 13:34:47 -132.582083 2.0219 BFGS: 19 13:34:47 -132.832367 1.8807 BFGS: 20 13:34:47 -133.070190 1.7418 BFGS: 21 13:34:47 -133.296179 1.6054 BFGS: 22 13:34:47 -133.510942 1.4713 BFGS: 23 13:34:47 -133.715074 1.3398 BFGS: 24 13:34:47 -133.909150 1.2107 BFGS: 25 13:34:47 -134.093723 1.0841 BFGS: 26 13:34:47 -134.269319 0.9601 BFGS: 27 13:34:47 -134.436438 0.8645 BFGS: 28 13:34:47 -134.595549 0.9776 BFGS: 29 13:34:47 -134.747094 1.0912 BFGS: 30 13:34:48 -134.891495 1.2052 BFGS: 31 13:34:48 -135.029159 1.3194 BFGS: 32 13:34:48 -135.160498 1.4334 BFGS: 33 13:34:48 -135.285944 1.5471 BFGS: 34 13:34:48 -135.405972 1.6598 BFGS: 35 13:34:48 -135.521125 1.7709 BFGS: 36 13:34:48 -135.632029 1.8799 BFGS: 37 13:34:48 -135.739424 1.9858 BFGS: 38 13:34:48 -135.844195 2.0879 BFGS: 39 13:34:48 -135.947425 2.1849 BFGS: 40 13:34:48 -136.042702 2.2683 BFGS: 41 13:34:48 -136.129519 2.3358 BFGS: 42 13:34:48 -136.211184 2.3893 BFGS: 43 13:34:48 -136.290122 2.4307 BFGS: 44 13:34:48 -136.368012 2.4618 BFGS: 45 13:34:48 -136.445951 2.4843 BFGS: 46 13:34:48 -136.524603 2.4994 BFGS: 47 13:34:48 -136.604343 2.5084 BFGS: 48 13:34:48 -136.685352 2.5122 BFGS: 49 13:34:48 -136.767695 2.5116 BFGS: 50 13:34:49 -136.851364 2.5073 BFGS: 51 13:34:49 -136.936307 2.4997 BFGS: 52 13:34:49 -137.022450 2.4894 BFGS: 53 13:34:49 -137.109710 2.4767 BFGS: 54 13:34:49 -137.197995 2.4618 BFGS: 55 13:34:49 -137.287215 2.4451 BFGS: 56 13:34:49 -137.377282 2.4269 BFGS: 57 13:34:49 -137.468115 2.4071 BFGS: 58 13:34:49 -137.559631 2.3861 BFGS: 59 13:34:49 -137.651752 2.3639 BFGS: 60 13:34:49 -137.744409 2.3407 BFGS: 61 13:34:49 -137.837533 2.3166 BFGS: 62 13:34:49 -137.931058 2.2916 BFGS: 63 13:34:49 -138.024923 2.2659 BFGS: 64 13:34:49 -138.119072 2.2395 BFGS: 65 13:34:49 -138.213449 2.2124 BFGS: 66 13:34:49 -138.308002 2.1848 BFGS: 67 13:34:49 -138.402683 2.1566 BFGS: 68 13:34:49 -138.497442 2.1279 BFGS: 69 13:34:49 -138.592234 2.0988 BFGS: 70 13:34:49 -138.687016 2.0691 BFGS: 71 13:34:49 -138.781744 2.0391 BFGS: 72 13:34:50 -138.876376 2.0086 BFGS: 73 13:34:50 -138.970871 1.9777 BFGS: 74 13:34:50 -139.065191 1.9465 BFGS: 75 13:34:50 -139.159295 1.9149 BFGS: 76 13:34:50 -139.253144 1.8829 BFGS: 77 13:34:50 -139.346701 1.8505 BFGS: 78 13:34:50 -139.439927 1.8178 BFGS: 79 13:34:50 -139.532785 1.7847 BFGS: 80 13:34:50 -139.625237 1.7513 BFGS: 81 13:34:50 -139.717242 1.7176 BFGS: 82 13:34:50 -139.808764 1.6835 BFGS: 83 13:34:50 -139.899765 1.6490 BFGS: 84 13:34:50 -139.990202 1.6142 BFGS: 85 13:34:51 -140.080038 1.5791 BFGS: 86 13:34:51 -140.169232 1.5436 BFGS: 87 13:34:51 -140.257742 1.5078 BFGS: 88 13:34:51 -140.345526 1.4716 BFGS: 89 13:34:51 -140.432542 1.4351 BFGS: 90 13:34:52 -140.518744 1.3982 BFGS: 91 13:34:52 -140.604087 1.3610 BFGS: 92 13:34:52 -140.688526 1.3234 BFGS: 93 13:34:52 -140.772012 1.2855 BFGS: 94 13:34:52 -140.854497 1.2472 BFGS: 95 13:34:52 -140.935928 1.2085 BFGS: 96 13:34:52 -141.016255 1.1694 BFGS: 97 13:34:52 -141.095423 1.1300 BFGS: 98 13:34:52 -141.173376 1.0902 BFGS: 99 13:34:52 -141.250058 1.0500 BFGS: 100 13:34:52 -141.325411 1.0094 BFGS: 101 13:34:52 -141.399374 0.9684 BFGS: 102 13:34:52 -141.471885 0.9271 BFGS: 103 13:34:52 -141.542882 0.8853 BFGS: 104 13:34:52 -141.612297 0.8431 BFGS: 105 13:34:52 -141.680064 0.8005 BFGS: 106 13:34:52 -141.746115 0.7575 BFGS: 107 13:34:52 -141.810376 0.7141 BFGS: 108 13:34:52 -141.872777 0.6702 BFGS: 109 13:34:52 -141.933241 0.6348 BFGS: 110 13:34:52 -141.991692 0.6182 BFGS: 111 13:34:52 -142.048052 0.6006 BFGS: 112 13:34:53 -142.102241 0.5821 BFGS: 113 13:34:53 -142.154173 0.5627 BFGS: 114 13:34:53 -142.203766 0.5423 BFGS: 115 13:34:53 -142.250932 0.5209 BFGS: 116 13:34:53 -142.295582 0.4984 BFGS: 117 13:34:53 -142.337624 0.4748 BFGS: 118 13:34:53 -142.376965 0.4500 BFGS: 119 13:34:53 -142.413509 0.4239 BFGS: 120 13:34:53 -142.447157 0.3965 BFGS: 121 13:34:53 -142.477811 0.3677 BFGS: 122 13:34:53 -142.505371 0.3373 BFGS: 123 13:34:53 -142.529736 0.3051 BFGS: 124 13:34:53 -142.550813 0.2709 BFGS: 125 13:34:53 -142.568521 0.2565 BFGS: 126 13:34:53 -142.582813 0.2559 BFGS: 127 13:34:53 -142.593742 0.2521 BFGS: 128 13:34:53 -142.601733 0.2659 BFGS: 129 13:34:53 -142.607175 0.2780 BFGS: 130 13:34:53 -142.617041 0.2594 BFGS: 131 13:34:53 -142.631870 0.1738 BFGS: 132 13:34:53 -142.641024 0.0845 BFGS: 133 13:34:53 -142.645656 0.0623 BFGS: 134 13:34:53 -142.646764 0.0377 BFGS: 135 13:34:53 -142.647106 0.0265 BFGS: 136 13:34:53 -142.647554 0.0201 BFGS: 137 13:34:53 -142.647796 0.0208 BFGS: 138 13:34:53 -142.647905 0.0156 BFGS: 139 13:34:53 -142.647943 0.0091 BFGS: 140 13:34:53 -142.647970 0.0050 BFGS: 141 13:34:53 -142.647984 0.0041 BFGS: 142 13:34:53 -142.647989 0.0026 BFGS: 143 13:34:53 -142.647990 0.0018 BFGS: 144 13:34:53 -142.647991 0.0011 BFGS: 145 13:34:53 -142.647992 0.0010 BFGS: 146 13:34:53 -142.647992 0.0006 BFGS: 147 13:34:53 -142.647992 0.0003 BFGS: 148 13:34:53 -142.647992 0.0002 BFGS: 149 13:34:53 -142.647992 0.0001 BFGS: 150 13:34:53 -142.647992 0.0000 BFGS: 151 13:34:53 -142.647992 0.0000 BFGS: 152 13:34:53 -142.647992 0.0000 BFGS: 153 13:34:53 -142.647992 0.0000 BFGS: 154 13:34:53 -142.647992 0.0000 BFGS: 155 13:34:53 -142.647992 0.0000 BFGS: 156 13:34:53 -142.647992 0.0000 BFGS: 157 13:34:53 -142.647992 0.0000 BFGS: 158 13:34:53 -142.647992 0.0000 BFGS: 159 13:34:53 -142.647992 0.0000 BFGS: 160 13:34:53 -142.647992 0.0000 BFGS: 161 13:34:53 -142.647992 0.0000 BFGS: 162 13:34:53 -142.647992 0.0000 Minimization converged after 162 steps. Maximum force component: 6.4524788628492384e-09 eV/Angstrom Maximum stress component: 7.711534665735718e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [2.50334757e-48 5.00000000e-01 5.00000000e-01] [5.00000000e-01 9.41504678e-34 5.00000000e-01] [8.08597353e-01 8.08597353e-01 1.40779934e-33] [1.91402647e-01 1.91402647e-01 0.00000000e+00] [1.91402647e-01 8.08597353e-01 1.83013914e-33] [8.08597353e-01 1.91402647e-01 1.40779934e-34] [7.50065051e-01 7.50065051e-01 5.00000000e-01] [2.49934949e-01 2.49934949e-01 5.00000000e-01] [2.49934949e-01 7.50065051e-01 5.00000000e-01] [7.50065051e-01 2.49934949e-01 5.00000000e-01] [7.33128011e-49 9.41504678e-34 5.00000000e-01] [5.00000000e-01 5.00000000e-01 9.85459538e-34] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 5.00000000e-01 1.17316612e-33] [5.00000000e-01 0.00000000e+00 0.00000000e+00] [7.37546711e-01 4.96546988e-34 2.66753142e-01] [2.62453289e-01 6.77109529e-34 2.66753142e-01] [5.42709929e-36 7.37546711e-01 2.66753142e-01] [0.00000000e+00 2.62453289e-01 2.66753142e-01] [2.62453289e-01 2.15385317e-33 7.33246858e-01] [7.37546711e-01 2.15385317e-33 7.33246858e-01] [0.00000000e+00 7.37546711e-01 7.33246858e-01] [0.00000000e+00 2.62453289e-01 7.33246858e-01] [7.44098807e-01 5.00000000e-01 2.53446324e-01] [2.55901193e-01 5.00000000e-01 2.53446324e-01] [5.00000000e-01 7.44098807e-01 2.53446324e-01] [5.00000000e-01 2.55901193e-01 2.53446324e-01] [2.55901193e-01 5.00000000e-01 7.46553676e-01] [7.44098807e-01 5.00000000e-01 7.46553676e-01] [5.00000000e-01 7.44098807e-01 7.46553676e-01] [5.00000000e-01 2.55901193e-01 7.46553676e-01]] cellpar = Cell([[7.46639337819124, 9.755461530071471e-36, 6.826722809363893e-32], [6.0040833896969514e-36, 7.466393378191197, 3.5056520806951405e-18], [-6.003822691285404e-32, 9.304944431212159e-19, 8.208257627011921]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 4.74498972e-09 4.74498972e-09 2.22788731e-27] [-4.74498972e-09 -4.74498972e-09 -2.22788731e-27] [-4.74498972e-09 4.74498972e-09 2.22788731e-27] [ 4.74498972e-09 -4.74498972e-09 -2.22788731e-27] [ 6.45247886e-09 6.45247886e-09 3.02959472e-27] [-6.45247886e-09 -6.45247886e-09 -3.03040412e-27] [-6.45247886e-09 6.45247886e-09 3.03040412e-27] [ 6.45247886e-09 -6.45247886e-09 -3.02959472e-27] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 5.51473493e-09 -9.21507821e-29 -8.13710146e-10] [-5.51473493e-09 -9.22428125e-29 -8.13710146e-10] [ 5.95621110e-42 5.51473493e-09 -8.13710146e-10] [ 1.84060807e-31 -5.51473493e-09 -8.13710146e-10] [-5.51473493e-09 9.22428125e-29 8.13710146e-10] [ 5.51473493e-09 9.22428125e-29 8.13710146e-10] [-5.94734178e-42 5.51473493e-09 8.13710146e-10] [-9.20304037e-32 -5.51473493e-09 8.13710146e-10] [ 3.00167368e-09 -7.18905684e-28 -6.34053217e-09] [-3.00167368e-09 -7.18767639e-28 -6.34053217e-09] [ 4.63794071e-41 3.00167368e-09 -6.34053217e-09] [ 4.63745795e-41 -3.00167368e-09 -6.34053217e-09] [-3.00167368e-09 7.18859669e-28 6.34053217e-09] [ 3.00167368e-09 7.18767639e-28 6.34053217e-09] [-4.63745795e-41 3.00167368e-09 6.34053217e-09] [-4.63794071e-41 -3.00167368e-09 6.34053217e-09]] stress = [-2.06784183e-11 -2.06784183e-11 -7.71153467e-11 -6.90894195e-27 1.60897242e-33 1.96380762e-49] energy per atom = -4.457749747044019 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0