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 13:34:54 -125.049912 4.7236 BFGS: 1 13:34:54 -125.677438 4.5879 BFGS: 2 13:34:55 -126.270311 4.4463 BFGS: 3 13:34:55 -126.831906 4.3003 BFGS: 4 13:34:55 -127.364692 4.1507 BFGS: 5 13:34:56 -127.870646 3.9985 BFGS: 6 13:34:56 -128.351481 3.8445 BFGS: 7 13:34:56 -128.808675 3.6891 BFGS: 8 13:34:56 -129.243543 3.5333 BFGS: 9 13:34:57 -129.657266 3.3774 BFGS: 10 13:34:57 -130.050921 3.2216 BFGS: 11 13:34:57 -130.425473 3.0665 BFGS: 12 13:34:57 -130.781854 2.9126 BFGS: 13 13:34:58 -131.120903 2.7597 BFGS: 14 13:34:58 -131.443371 2.6084 BFGS: 15 13:34:58 -131.750026 2.4587 BFGS: 16 13:34:59 -132.041616 2.3107 BFGS: 17 13:34:59 -132.318705 2.1656 BFGS: 18 13:35:00 -132.582111 2.0215 BFGS: 19 13:35:01 -132.832367 1.8806 BFGS: 20 13:35:01 -133.070186 1.7421 BFGS: 21 13:35:02 -133.296228 1.6050 BFGS: 22 13:35:02 -133.510926 1.4708 BFGS: 23 13:35:02 -133.715092 1.3395 BFGS: 24 13:35:02 -133.909171 1.2109 BFGS: 25 13:35:02 -134.093770 1.0850 BFGS: 26 13:35:02 -134.269355 0.9596 BFGS: 27 13:35:03 -134.436459 0.8641 BFGS: 28 13:35:03 -134.595547 0.9777 BFGS: 29 13:35:03 -134.747148 1.0913 BFGS: 30 13:35:03 -134.891543 1.2063 BFGS: 31 13:35:03 -135.029212 1.3197 BFGS: 32 13:35:04 -135.160571 1.4333 BFGS: 33 13:35:04 -135.286042 1.5466 BFGS: 34 13:35:04 -135.406046 1.6610 BFGS: 35 13:35:04 -135.521235 1.7709 BFGS: 36 13:35:04 -135.632173 1.8796 BFGS: 37 13:35:04 -135.739543 1.9874 BFGS: 38 13:35:04 -135.844370 2.0889 BFGS: 39 13:35:05 -135.947667 2.1844 BFGS: 40 13:35:05 -136.042922 2.2673 BFGS: 41 13:35:05 -136.129700 2.3350 BFGS: 42 13:35:05 -136.211347 2.3890 BFGS: 43 13:35:06 -136.290277 2.4311 BFGS: 44 13:35:06 -136.368193 2.4625 BFGS: 45 13:35:06 -136.446168 2.4848 BFGS: 46 13:35:06 -136.524811 2.5001 BFGS: 47 13:35:06 -136.604623 2.5083 BFGS: 48 13:35:06 -136.685574 2.5113 BFGS: 49 13:35:06 -136.767893 2.5114 BFGS: 50 13:35:06 -136.851546 2.5083 BFGS: 51 13:35:06 -136.936537 2.4999 BFGS: 52 13:35:06 -137.022629 2.4887 BFGS: 53 13:35:06 -137.109837 2.4762 BFGS: 54 13:35:06 -137.198103 2.4616 BFGS: 55 13:35:06 -137.287293 2.4451 BFGS: 56 13:35:06 -137.377363 2.4271 BFGS: 57 13:35:06 -137.468197 2.4080 BFGS: 58 13:35:06 -137.559773 2.3867 BFGS: 59 13:35:06 -137.651887 2.3640 BFGS: 60 13:35:06 -137.744551 2.3403 BFGS: 61 13:35:07 -137.837631 2.3158 BFGS: 62 13:35:07 -137.931177 2.2916 BFGS: 63 13:35:07 -138.025055 2.2664 BFGS: 64 13:35:07 -138.119215 2.2393 BFGS: 65 13:35:07 -138.213567 2.2125 BFGS: 66 13:35:07 -138.308162 2.1860 BFGS: 67 13:35:07 -138.402901 2.1573 BFGS: 68 13:35:07 -138.497610 2.1275 BFGS: 69 13:35:08 -138.592423 2.0982 BFGS: 70 13:35:08 -138.687177 2.0688 BFGS: 71 13:35:09 -138.781896 2.0389 BFGS: 72 13:35:09 -138.876536 2.0086 BFGS: 73 13:35:09 -138.971059 1.9780 BFGS: 74 13:35:09 -139.065399 1.9468 BFGS: 75 13:35:10 -139.159467 1.9145 BFGS: 76 13:35:10 -139.253281 1.8822 BFGS: 77 13:35:10 -139.346832 1.8503 BFGS: 78 13:35:10 -139.440044 1.8181 BFGS: 79 13:35:11 -139.532910 1.7858 BFGS: 80 13:35:11 -139.625435 1.7522 BFGS: 81 13:35:11 -139.717412 1.7170 BFGS: 82 13:35:12 -139.808920 1.6824 BFGS: 83 13:35:12 -139.899871 1.6489 BFGS: 84 13:35:12 -139.990281 1.6146 BFGS: 85 13:35:12 -140.080114 1.5793 BFGS: 86 13:35:12 -140.169310 1.5437 BFGS: 87 13:35:13 -140.257845 1.5079 BFGS: 88 13:35:13 -140.345665 1.4717 BFGS: 89 13:35:13 -140.432679 1.4354 BFGS: 90 13:35:13 -140.518873 1.3988 BFGS: 91 13:35:13 -140.604219 1.3612 BFGS: 92 13:35:13 -140.688659 1.3230 BFGS: 93 13:35:13 -140.772148 1.2849 BFGS: 94 13:35:13 -140.854637 1.2469 BFGS: 95 13:35:13 -140.936056 1.2086 BFGS: 96 13:35:13 -141.016360 1.1700 BFGS: 97 13:35:13 -141.095514 1.1309 BFGS: 98 13:35:13 -141.173464 1.0907 BFGS: 99 13:35:13 -141.250144 1.0496 BFGS: 100 13:35:13 -141.325493 1.0087 BFGS: 101 13:35:13 -141.399459 0.9681 BFGS: 102 13:35:13 -141.471979 0.9271 BFGS: 103 13:35:13 -141.542991 0.8854 BFGS: 104 13:35:13 -141.612423 0.8431 BFGS: 105 13:35:14 -141.680205 0.8004 BFGS: 106 13:35:14 -141.746270 0.7575 BFGS: 107 13:35:14 -141.810543 0.7141 BFGS: 108 13:35:14 -141.872948 0.6702 BFGS: 109 13:35:14 -141.933408 0.6348 BFGS: 110 13:35:15 -141.991855 0.6180 BFGS: 111 13:35:15 -142.048214 0.6004 BFGS: 112 13:35:16 -142.102396 0.5819 BFGS: 113 13:35:16 -142.154315 0.5624 BFGS: 114 13:35:17 -142.203890 0.5419 BFGS: 115 13:35:17 -142.251034 0.5205 BFGS: 116 13:35:18 -142.295665 0.4985 BFGS: 117 13:35:18 -142.337704 0.4754 BFGS: 118 13:35:18 -142.377060 0.4505 BFGS: 119 13:35:19 -142.413618 0.4240 BFGS: 120 13:35:20 -142.447269 0.3963 BFGS: 121 13:35:22 -142.477914 0.3673 BFGS: 122 13:35:22 -142.505459 0.3378 BFGS: 123 13:35:22 -142.529831 0.3054 BFGS: 124 13:35:22 -142.550909 0.2706 BFGS: 125 13:35:23 -142.568605 0.2565 BFGS: 126 13:35:23 -142.582877 0.2559 BFGS: 127 13:35:23 -142.593793 0.2520 BFGS: 128 13:35:23 -142.601781 0.2658 BFGS: 129 13:35:23 -142.607215 0.2780 BFGS: 130 13:35:24 -142.617068 0.2594 BFGS: 131 13:35:24 -142.631915 0.1735 BFGS: 132 13:35:25 -142.641047 0.0844 BFGS: 133 13:35:25 -142.645664 0.0622 BFGS: 134 13:35:25 -142.646766 0.0378 BFGS: 135 13:35:25 -142.647112 0.0266 BFGS: 136 13:35:25 -142.647557 0.0202 BFGS: 137 13:35:25 -142.647802 0.0209 BFGS: 138 13:35:25 -142.647912 0.0159 BFGS: 139 13:35:26 -142.647951 0.0093 BFGS: 140 13:35:26 -142.647978 0.0051 BFGS: 141 13:35:26 -142.647992 0.0041 BFGS: 142 13:35:27 -142.647997 0.0026 BFGS: 143 13:35:27 -142.647999 0.0018 BFGS: 144 13:35:28 -142.648000 0.0011 BFGS: 145 13:35:28 -142.648000 0.0010 BFGS: 146 13:35:28 -142.648000 0.0006 BFGS: 147 13:35:28 -142.648000 0.0003 BFGS: 148 13:35:29 -142.648000 0.0002 BFGS: 149 13:35:29 -142.648000 0.0001 BFGS: 150 13:35:29 -142.648000 0.0000 BFGS: 151 13:35:29 -142.648000 0.0000 BFGS: 152 13:35:29 -142.648000 0.0000 BFGS: 153 13:35:30 -142.648000 0.0000 BFGS: 154 13:35:30 -142.648000 0.0000 BFGS: 155 13:35:30 -142.648000 0.0000 BFGS: 156 13:35:30 -142.648000 0.0000 BFGS: 157 13:35:31 -142.648000 0.0000 BFGS: 158 13:35:31 -142.648000 0.0000 Minimization converged after 158 steps. Maximum force component: 6.737756632572314e-09 eV/Angstrom Maximum stress component: 7.038303718754562e-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 0.00000000e+00 5.00000000e-01] [8.08595005e-01 8.08595005e-01 1.50165384e-32] [1.91404995e-01 1.91404995e-01 3.37872113e-33] [1.91404995e-01 8.08595005e-01 1.65181922e-32] [8.08595005e-01 1.91404995e-01 2.25248076e-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 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 6.00661535e-33] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [6.26452290e-52 5.00000000e-01 5.25578843e-33] [5.00000000e-01 0.00000000e+00 2.87586940e-48] [7.37546925e-01 7.01614593e-33 2.66753710e-01] [2.62453075e-01 6.60343147e-33 2.66753710e-01] [7.45951126e-36 7.37546925e-01 2.66753710e-01] [1.26982017e-35 2.62453075e-01 2.66753710e-01] [2.62453075e-01 1.81594365e-32 7.33246290e-01] [7.37546925e-01 1.81594365e-32 7.33246290e-01] [0.00000000e+00 7.37546925e-01 7.33246290e-01] [1.89225204e-35 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([[7.466391804391545, -1.7882777642115636e-35, 1.7503933665212564e-33], [-9.87704193911908e-36, 7.46639180439148, -8.855746563866322e-17], [1.346172031510227e-31, -8.10169096172934e-17, 8.208251020569334]]) 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] [ 4.45816929e-09 4.45816929e-09 -5.28775055e-26] [-4.45816929e-09 -4.45816929e-09 5.28775055e-26] [-4.45816929e-09 4.45816929e-09 -5.28775055e-26] [ 4.45816929e-09 -4.45816929e-09 5.28775055e-26] [ 6.73775663e-09 6.73775663e-09 -7.99152612e-26] [-6.73775663e-09 -6.73775663e-09 7.99152612e-26] [-6.73775663e-09 6.73775663e-09 -7.99152612e-26] [ 6.73775663e-09 -6.73775663e-09 7.99152612e-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] [ 5.57228425e-09 3.46639839e-27 -3.51143185e-10] [-5.57228425e-09 3.46621433e-27 -3.51143185e-10] [ 7.36243075e-31 5.57228425e-09 -3.51143185e-10] [-7.36243075e-31 -5.57228425e-09 -3.51143185e-10] [-5.57228425e-09 -3.46639839e-27 3.51143185e-10] [ 5.57228425e-09 -3.46621433e-27 3.51143185e-10] [ 7.36243075e-31 5.57228425e-09 3.51143185e-10] [-7.36243075e-31 -5.57228425e-09 3.51143185e-10] [ 2.99735956e-09 6.04077600e-26 -6.12022922e-09] [-2.99735956e-09 6.04077600e-26 -6.12022922e-09] [-1.00377131e-40 2.99735956e-09 -6.12022922e-09] [-1.00369201e-40 -2.99735956e-09 -6.12022922e-09] [-2.99735956e-09 -6.04077600e-26 6.12022922e-09] [ 2.99735956e-09 -6.04077600e-26 6.12022922e-09] [ 1.00369201e-40 2.99735956e-09 6.12022922e-09] [ 1.00377131e-40 -2.99735956e-09 6.12022922e-09]] stress = [-9.99580842e-12 -9.99580842e-12 -7.03830372e-11 -1.52877702e-27 -1.23114173e-42 -1.27036294e-59] energy per atom = -4.455099218089861 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0