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_Dynamo_SchopfBrommerFrigan_2012_AlMnPd__MO_137572817842_000 ==== 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 11:07:34 -125.049912 4.723575 BFGS: 1 11:07:35 -125.677438 4.587898 BFGS: 2 11:07:35 -126.270311 4.446259 BFGS: 3 11:07:35 -126.831906 4.300328 BFGS: 4 11:07:35 -127.364692 4.150726 BFGS: 5 11:07:35 -127.870646 3.998506 BFGS: 6 11:07:35 -128.351481 3.844508 BFGS: 7 11:07:35 -128.808675 3.689123 BFGS: 8 11:07:35 -129.243543 3.533332 BFGS: 9 11:07:35 -129.657266 3.377370 BFGS: 10 11:07:35 -130.050921 3.221641 BFGS: 11 11:07:35 -130.425473 3.066548 BFGS: 12 11:07:35 -130.781854 2.912587 BFGS: 13 11:07:35 -131.120903 2.759737 BFGS: 14 11:07:35 -131.443371 2.608361 BFGS: 15 11:07:35 -131.750026 2.458749 BFGS: 16 11:07:35 -132.041616 2.310746 BFGS: 17 11:07:35 -132.318705 2.165615 BFGS: 18 11:07:35 -132.582111 2.021482 BFGS: 19 11:07:35 -132.832367 1.880606 BFGS: 20 11:07:35 -133.070186 1.742134 BFGS: 21 11:07:35 -133.296228 1.605029 BFGS: 22 11:07:35 -133.510926 1.470818 BFGS: 23 11:07:35 -133.715092 1.339460 BFGS: 24 11:07:35 -133.909171 1.210895 BFGS: 25 11:07:35 -134.093770 1.084966 BFGS: 26 11:07:35 -134.269355 0.959624 BFGS: 27 11:07:35 -134.436459 0.864055 BFGS: 28 11:07:35 -134.595547 0.977663 BFGS: 29 11:07:35 -134.747148 1.091325 BFGS: 30 11:07:35 -134.891543 1.206313 BFGS: 31 11:07:35 -135.029212 1.319722 BFGS: 32 11:07:35 -135.160571 1.433321 BFGS: 33 11:07:35 -135.286042 1.546570 BFGS: 34 11:07:35 -135.406046 1.660958 BFGS: 35 11:07:35 -135.521235 1.770863 BFGS: 36 11:07:35 -135.632173 1.879601 BFGS: 37 11:07:35 -135.739543 1.987404 BFGS: 38 11:07:35 -135.844370 2.088935 BFGS: 39 11:07:35 -135.947667 2.184369 BFGS: 40 11:07:35 -136.042922 2.267258 BFGS: 41 11:07:35 -136.129700 2.335033 BFGS: 42 11:07:35 -136.211347 2.388979 BFGS: 43 11:07:35 -136.290277 2.431066 BFGS: 44 11:07:35 -136.368193 2.462513 BFGS: 45 11:07:35 -136.446168 2.484778 BFGS: 46 11:07:35 -136.524811 2.500143 BFGS: 47 11:07:35 -136.604623 2.508326 BFGS: 48 11:07:35 -136.685574 2.511287 BFGS: 49 11:07:35 -136.767893 2.511423 BFGS: 50 11:07:35 -136.851546 2.508328 BFGS: 51 11:07:35 -136.936537 2.499925 BFGS: 52 11:07:36 -137.022629 2.488699 BFGS: 53 11:07:36 -137.109837 2.476240 BFGS: 54 11:07:36 -137.198103 2.461643 BFGS: 55 11:07:36 -137.287293 2.445086 BFGS: 56 11:07:36 -137.377363 2.427115 BFGS: 57 11:07:36 -137.468197 2.407967 BFGS: 58 11:07:36 -137.559773 2.386675 BFGS: 59 11:07:36 -137.651887 2.363985 BFGS: 60 11:07:36 -137.744551 2.340264 BFGS: 61 11:07:36 -137.837631 2.315847 BFGS: 62 11:07:36 -137.931177 2.291614 BFGS: 63 11:07:36 -138.025055 2.266419 BFGS: 64 11:07:36 -138.119215 2.239262 BFGS: 65 11:07:36 -138.213567 2.212496 BFGS: 66 11:07:36 -138.308162 2.186035 BFGS: 67 11:07:36 -138.402901 2.157333 BFGS: 68 11:07:36 -138.497610 2.127530 BFGS: 69 11:07:36 -138.592423 2.098217 BFGS: 70 11:07:36 -138.687177 2.068849 BFGS: 71 11:07:36 -138.781896 2.038910 BFGS: 72 11:07:36 -138.876536 2.008574 BFGS: 73 11:07:36 -138.971059 1.978014 BFGS: 74 11:07:36 -139.065399 1.946752 BFGS: 75 11:07:36 -139.159467 1.914452 BFGS: 76 11:07:36 -139.253281 1.882247 BFGS: 77 11:07:36 -139.346832 1.850306 BFGS: 78 11:07:36 -139.440044 1.818069 BFGS: 79 11:07:36 -139.532910 1.785785 BFGS: 80 11:07:36 -139.625435 1.752169 BFGS: 81 11:07:36 -139.717412 1.717006 BFGS: 82 11:07:36 -139.808920 1.682370 BFGS: 83 11:07:36 -139.899871 1.648909 BFGS: 84 11:07:36 -139.990281 1.614630 BFGS: 85 11:07:36 -140.080114 1.579305 BFGS: 86 11:07:36 -140.169310 1.543714 BFGS: 87 11:07:36 -140.257845 1.507885 BFGS: 88 11:07:36 -140.345665 1.471653 BFGS: 89 11:07:36 -140.432679 1.435356 BFGS: 90 11:07:36 -140.518873 1.398788 BFGS: 91 11:07:36 -140.604219 1.361236 BFGS: 92 11:07:36 -140.688659 1.322974 BFGS: 93 11:07:36 -140.772148 1.284868 BFGS: 94 11:07:36 -140.854637 1.246889 BFGS: 95 11:07:36 -140.936056 1.208587 BFGS: 96 11:07:36 -141.016360 1.169994 BFGS: 97 11:07:36 -141.095514 1.130902 BFGS: 98 11:07:36 -141.173464 1.090672 BFGS: 99 11:07:37 -141.250144 1.049583 BFGS: 100 11:07:37 -141.325493 1.008680 BFGS: 101 11:07:37 -141.399459 0.968108 BFGS: 102 11:07:37 -141.471979 0.927103 BFGS: 103 11:07:37 -141.542991 0.885427 BFGS: 104 11:07:37 -141.612423 0.843095 BFGS: 105 11:07:37 -141.680205 0.800448 BFGS: 106 11:07:37 -141.746270 0.757475 BFGS: 107 11:07:37 -141.810543 0.714079 BFGS: 108 11:07:37 -141.872948 0.670225 BFGS: 109 11:07:37 -141.933408 0.634758 BFGS: 110 11:07:37 -141.991855 0.618033 BFGS: 111 11:07:37 -142.048214 0.600421 BFGS: 112 11:07:37 -142.102396 0.581894 BFGS: 113 11:07:37 -142.154315 0.562419 BFGS: 114 11:07:37 -142.203890 0.541876 BFGS: 115 11:07:37 -142.251034 0.520518 BFGS: 116 11:07:37 -142.295665 0.498455 BFGS: 117 11:07:37 -142.337704 0.475400 BFGS: 118 11:07:37 -142.377060 0.450479 BFGS: 119 11:07:37 -142.413618 0.423952 BFGS: 120 11:07:37 -142.447269 0.396273 BFGS: 121 11:07:37 -142.477914 0.367271 BFGS: 122 11:07:37 -142.505459 0.337793 BFGS: 123 11:07:37 -142.529831 0.305412 BFGS: 124 11:07:37 -142.550909 0.270637 BFGS: 125 11:07:37 -142.568605 0.256505 BFGS: 126 11:07:37 -142.582877 0.255865 BFGS: 127 11:07:37 -142.593793 0.252027 BFGS: 128 11:07:37 -142.601781 0.265803 BFGS: 129 11:07:37 -142.607215 0.278004 BFGS: 130 11:07:38 -142.617068 0.259389 BFGS: 131 11:07:38 -142.631915 0.173494 BFGS: 132 11:07:38 -142.641047 0.084372 BFGS: 133 11:07:38 -142.645664 0.062236 BFGS: 134 11:07:38 -142.646766 0.037798 BFGS: 135 11:07:38 -142.647112 0.026580 BFGS: 136 11:07:38 -142.647557 0.020222 BFGS: 137 11:07:38 -142.647802 0.020879 BFGS: 138 11:07:38 -142.647912 0.015918 BFGS: 139 11:07:38 -142.647951 0.009348 BFGS: 140 11:07:38 -142.647978 0.005057 BFGS: 141 11:07:38 -142.647992 0.004123 BFGS: 142 11:07:38 -142.647997 0.002637 BFGS: 143 11:07:38 -142.647999 0.001834 BFGS: 144 11:07:38 -142.648000 0.001058 BFGS: 145 11:07:38 -142.648000 0.000955 BFGS: 146 11:07:38 -142.648000 0.000634 BFGS: 147 11:07:38 -142.648000 0.000282 BFGS: 148 11:07:38 -142.648000 0.000153 BFGS: 149 11:07:38 -142.648000 0.000074 BFGS: 150 11:07:38 -142.648000 0.000044 BFGS: 151 11:07:38 -142.648000 0.000018 BFGS: 152 11:07:38 -142.648000 0.000005 BFGS: 153 11:07:38 -142.648000 0.000001 BFGS: 154 11:07:38 -142.648000 0.000000 BFGS: 155 11:07:38 -142.648000 0.000000 BFGS: 156 11:07:38 -142.648000 0.000000 BFGS: 157 11:07:38 -142.648000 0.000000 BFGS: 158 11:07:38 -142.648000 0.000000 Minimization converged after 158 steps. Maximum force component: 6.737752235265139e-09 eV/Angstrom Maximum stress component: 7.038195022128907e-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] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 2.47628680e-33 5.00000000e-01] [8.08595005e-01 8.08595005e-01 1.05115769e-32] [1.91404995e-01 1.91404995e-01 0.00000000e+00] [1.91404995e-01 8.08595005e-01 1.50165384e-32] [8.08595005e-01 1.91404995e-01 1.50165384e-33] [7.50064616e-01 7.50064616e-01 5.00000000e-01] [2.49935384e-01 2.49935384e-01 5.00000000e-01] [2.49935384e-01 7.50064616e-01 5.00000000e-01] [7.50064616e-01 2.49935384e-01 5.00000000e-01] [0.00000000e+00 2.47628680e-33 5.00000000e-01] [5.00000000e-01 5.00000000e-01 6.00661535e-33] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 5.00000000e-01 5.25578843e-33] [5.00000000e-01 6.71198882e-53 2.66747306e-48] [7.37546925e-01 4.53985913e-33 2.66753710e-01] [2.62453075e-01 3.30171573e-33 2.66753710e-01] [4.52537994e-35 7.37546925e-01 2.66753710e-01] [0.00000000e+00 2.62453075e-01 2.66753710e-01] [2.62453075e-01 0.00000000e+00 7.33246290e-01] [7.37546925e-01 0.00000000e+00 7.33246290e-01] [7.10001074e-36 7.37546925e-01 7.33246290e-01] [5.29185774e-36 2.62453075e-01 7.33246290e-01] [7.44098561e-01 5.00000000e-01 2.53446135e-01] [2.55901439e-01 5.00000000e-01 2.53446135e-01] [5.00000000e-01 7.44098561e-01 2.53446135e-01] [5.00000000e-01 2.55901439e-01 2.53446135e-01] [2.55901439e-01 5.00000000e-01 7.46553865e-01] [7.44098561e-01 5.00000000e-01 7.46553865e-01] [5.00000000e-01 7.44098561e-01 7.46553865e-01] [5.00000000e-01 2.55901439e-01 7.46553865e-01]] cellpar = Cell([[7.466391804391542, 2.3070583300943773e-36, -2.099802875614733e-31], [3.4843817964614285e-37, 7.466391804391483, -8.336106104114951e-17], [-4.607006185130572e-32, -7.816180180521378e-17, 8.208251020569335]]) 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] [ 4.45817551e-09 4.45817551e-09 -4.97752157e-26] [-4.45817551e-09 -4.45817551e-09 4.97748110e-26] [-4.45817551e-09 4.45817551e-09 -4.97748110e-26] [ 4.45817551e-09 -4.45817551e-09 4.97756204e-26] [ 6.73775224e-09 6.73775224e-09 -7.52259177e-26] [-6.73775224e-09 -6.73775224e-09 7.52259177e-26] [-6.73775224e-09 6.73775224e-09 -7.52259177e-26] [ 6.73775224e-09 -6.73775224e-09 7.52259177e-26] [ 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] [ 5.57228175e-09 3.34303731e-27 -3.51150205e-10] [-5.57228175e-09 3.34340544e-27 -3.51150205e-10] [-7.36243075e-31 5.57228175e-09 -3.51150205e-10] [ 1.97062408e-42 -5.57228175e-09 -3.51150205e-10] [-5.57228175e-09 -3.34377356e-27 3.51150205e-10] [ 5.57228175e-09 -3.34414168e-27 3.51150205e-10] [-7.36243075e-31 5.57228175e-09 3.51150205e-10] [-1.97114417e-42 -5.57228175e-09 3.51150205e-10] [ 2.99735595e-09 5.82790856e-26 -6.12022551e-09] [-2.99735595e-09 5.82792697e-26 -6.12022551e-09] [ 3.43508398e-41 2.99735595e-09 -6.12022551e-09] [ 3.43505600e-41 -2.99735595e-09 -6.12022551e-09] [-2.99735595e-09 -5.82792697e-26 6.12022551e-09] [ 2.99735595e-09 -5.82789015e-26 6.12022551e-09] [-3.43505600e-41 2.99735595e-09 6.12022551e-09] [ 1.84060769e-31 -2.99735595e-09 6.12022551e-09]] stress = [-9.99558108e-12 -9.99558108e-12 -7.03819502e-11 1.91671444e-26 -4.02243513e-34 1.02627633e-49] energy per atom = -4.455099218089865 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0