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 14:46:07 -125.049912 4.7236 BFGS: 1 14:46:07 -125.677438 4.5879 BFGS: 2 14:46:07 -126.270311 4.4463 BFGS: 3 14:46:08 -126.831906 4.3003 BFGS: 4 14:46:08 -127.364692 4.1507 BFGS: 5 14:46:08 -127.870646 3.9985 BFGS: 6 14:46:08 -128.351481 3.8445 BFGS: 7 14:46:08 -128.808675 3.6891 BFGS: 8 14:46:08 -129.243543 3.5333 BFGS: 9 14:46:08 -129.657266 3.3774 BFGS: 10 14:46:08 -130.050921 3.2216 BFGS: 11 14:46:08 -130.425473 3.0665 BFGS: 12 14:46:08 -130.781854 2.9126 BFGS: 13 14:46:08 -131.120903 2.7597 BFGS: 14 14:46:09 -131.443371 2.6084 BFGS: 15 14:46:09 -131.750026 2.4587 BFGS: 16 14:46:10 -132.041616 2.3107 BFGS: 17 14:46:10 -132.318705 2.1656 BFGS: 18 14:46:10 -132.582111 2.0215 BFGS: 19 14:46:11 -132.832367 1.8806 BFGS: 20 14:46:11 -133.070186 1.7421 BFGS: 21 14:46:11 -133.296228 1.6050 BFGS: 22 14:46:12 -133.510926 1.4708 BFGS: 23 14:46:13 -133.715092 1.3395 BFGS: 24 14:46:13 -133.909171 1.2109 BFGS: 25 14:46:13 -134.093770 1.0850 BFGS: 26 14:46:13 -134.269355 0.9596 BFGS: 27 14:46:13 -134.436459 0.8641 BFGS: 28 14:46:14 -134.595547 0.9777 BFGS: 29 14:46:14 -134.747148 1.0913 BFGS: 30 14:46:14 -134.891543 1.2063 BFGS: 31 14:46:14 -135.029212 1.3197 BFGS: 32 14:46:14 -135.160571 1.4333 BFGS: 33 14:46:14 -135.286042 1.5466 BFGS: 34 14:46:15 -135.406046 1.6610 BFGS: 35 14:46:15 -135.521235 1.7709 BFGS: 36 14:46:15 -135.632173 1.8796 BFGS: 37 14:46:15 -135.739543 1.9874 BFGS: 38 14:46:15 -135.844370 2.0889 BFGS: 39 14:46:15 -135.947667 2.1844 BFGS: 40 14:46:15 -136.042922 2.2673 BFGS: 41 14:46:15 -136.129700 2.3350 BFGS: 42 14:46:15 -136.211347 2.3890 BFGS: 43 14:46:15 -136.290277 2.4311 BFGS: 44 14:46:15 -136.368193 2.4625 BFGS: 45 14:46:16 -136.446168 2.4848 BFGS: 46 14:46:16 -136.524811 2.5001 BFGS: 47 14:46:16 -136.604623 2.5083 BFGS: 48 14:46:16 -136.685574 2.5113 BFGS: 49 14:46:16 -136.767893 2.5114 BFGS: 50 14:46:16 -136.851546 2.5083 BFGS: 51 14:46:16 -136.936537 2.4999 BFGS: 52 14:46:16 -137.022629 2.4887 BFGS: 53 14:46:17 -137.109837 2.4762 BFGS: 54 14:46:17 -137.198103 2.4616 BFGS: 55 14:46:17 -137.287293 2.4451 BFGS: 56 14:46:17 -137.377363 2.4271 BFGS: 57 14:46:17 -137.468197 2.4080 BFGS: 58 14:46:17 -137.559773 2.3867 BFGS: 59 14:46:17 -137.651887 2.3640 BFGS: 60 14:46:17 -137.744551 2.3403 BFGS: 61 14:46:17 -137.837631 2.3158 BFGS: 62 14:46:17 -137.931177 2.2916 BFGS: 63 14:46:17 -138.025055 2.2664 BFGS: 64 14:46:17 -138.119215 2.2393 BFGS: 65 14:46:17 -138.213567 2.2125 BFGS: 66 14:46:17 -138.308162 2.1860 BFGS: 67 14:46:18 -138.402901 2.1573 BFGS: 68 14:46:18 -138.497610 2.1275 BFGS: 69 14:46:18 -138.592423 2.0982 BFGS: 70 14:46:18 -138.687177 2.0688 BFGS: 71 14:46:18 -138.781896 2.0389 BFGS: 72 14:46:18 -138.876536 2.0086 BFGS: 73 14:46:18 -138.971059 1.9780 BFGS: 74 14:46:18 -139.065399 1.9468 BFGS: 75 14:46:18 -139.159467 1.9145 BFGS: 76 14:46:18 -139.253281 1.8822 BFGS: 77 14:46:18 -139.346832 1.8503 BFGS: 78 14:46:18 -139.440044 1.8181 BFGS: 79 14:46:18 -139.532910 1.7858 BFGS: 80 14:46:18 -139.625435 1.7522 BFGS: 81 14:46:18 -139.717412 1.7170 BFGS: 82 14:46:18 -139.808920 1.6824 BFGS: 83 14:46:19 -139.899871 1.6489 BFGS: 84 14:46:19 -139.990281 1.6146 BFGS: 85 14:46:19 -140.080114 1.5793 BFGS: 86 14:46:19 -140.169310 1.5437 BFGS: 87 14:46:19 -140.257845 1.5079 BFGS: 88 14:46:19 -140.345665 1.4717 BFGS: 89 14:46:19 -140.432679 1.4354 BFGS: 90 14:46:19 -140.518873 1.3988 BFGS: 91 14:46:19 -140.604219 1.3612 BFGS: 92 14:46:19 -140.688659 1.3230 BFGS: 93 14:46:19 -140.772148 1.2849 BFGS: 94 14:46:19 -140.854637 1.2469 BFGS: 95 14:46:19 -140.936056 1.2086 BFGS: 96 14:46:19 -141.016360 1.1700 BFGS: 97 14:46:19 -141.095514 1.1309 BFGS: 98 14:46:19 -141.173464 1.0907 BFGS: 99 14:46:19 -141.250144 1.0496 BFGS: 100 14:46:20 -141.325493 1.0087 BFGS: 101 14:46:20 -141.399459 0.9681 BFGS: 102 14:46:20 -141.471979 0.9271 BFGS: 103 14:46:20 -141.542991 0.8854 BFGS: 104 14:46:20 -141.612423 0.8431 BFGS: 105 14:46:20 -141.680205 0.8004 BFGS: 106 14:46:20 -141.746270 0.7575 BFGS: 107 14:46:20 -141.810543 0.7141 BFGS: 108 14:46:20 -141.872948 0.6702 BFGS: 109 14:46:20 -141.933408 0.6348 BFGS: 110 14:46:20 -141.991855 0.6180 BFGS: 111 14:46:20 -142.048214 0.6004 BFGS: 112 14:46:20 -142.102396 0.5819 BFGS: 113 14:46:20 -142.154315 0.5624 BFGS: 114 14:46:21 -142.203890 0.5419 BFGS: 115 14:46:21 -142.251034 0.5205 BFGS: 116 14:46:21 -142.295665 0.4985 BFGS: 117 14:46:21 -142.337704 0.4754 BFGS: 118 14:46:21 -142.377060 0.4505 BFGS: 119 14:46:21 -142.413618 0.4240 BFGS: 120 14:46:21 -142.447269 0.3963 BFGS: 121 14:46:21 -142.477914 0.3673 BFGS: 122 14:46:21 -142.505459 0.3378 BFGS: 123 14:46:21 -142.529831 0.3054 BFGS: 124 14:46:22 -142.550909 0.2706 BFGS: 125 14:46:22 -142.568605 0.2565 BFGS: 126 14:46:22 -142.582877 0.2559 BFGS: 127 14:46:22 -142.593793 0.2520 BFGS: 128 14:46:22 -142.601781 0.2658 BFGS: 129 14:46:22 -142.607215 0.2780 BFGS: 130 14:46:22 -142.617068 0.2594 BFGS: 131 14:46:22 -142.631915 0.1735 BFGS: 132 14:46:22 -142.641047 0.0844 BFGS: 133 14:46:22 -142.645664 0.0622 BFGS: 134 14:46:22 -142.646766 0.0378 BFGS: 135 14:46:22 -142.647112 0.0266 BFGS: 136 14:46:23 -142.647557 0.0202 BFGS: 137 14:46:23 -142.647802 0.0209 BFGS: 138 14:46:23 -142.647912 0.0159 BFGS: 139 14:46:23 -142.647951 0.0093 BFGS: 140 14:46:23 -142.647978 0.0051 BFGS: 141 14:46:23 -142.647992 0.0041 BFGS: 142 14:46:23 -142.647997 0.0026 BFGS: 143 14:46:23 -142.647999 0.0018 BFGS: 144 14:46:23 -142.648000 0.0011 BFGS: 145 14:46:23 -142.648000 0.0010 BFGS: 146 14:46:23 -142.648000 0.0006 BFGS: 147 14:46:23 -142.648000 0.0003 BFGS: 148 14:46:23 -142.648000 0.0002 BFGS: 149 14:46:23 -142.648000 0.0001 BFGS: 150 14:46:24 -142.648000 0.0000 BFGS: 151 14:46:24 -142.648000 0.0000 BFGS: 152 14:46:24 -142.648000 0.0000 BFGS: 153 14:46:24 -142.648000 0.0000 BFGS: 154 14:46:24 -142.648000 0.0000 BFGS: 155 14:46:24 -142.648000 0.0000 BFGS: 156 14:46:24 -142.648000 0.0000 BFGS: 157 14:46:24 -142.648000 0.0000 BFGS: 158 14:46:24 -142.648000 0.0000 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