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 11:07:20 -125.049919 4.723547 BFGS: 1 11:07:20 -125.677416 4.587837 BFGS: 2 11:07:20 -126.270323 4.446337 BFGS: 3 11:07:20 -126.831918 4.300280 BFGS: 4 11:07:20 -127.364691 4.150703 BFGS: 5 11:07:21 -127.870649 3.998502 BFGS: 6 11:07:21 -128.351487 3.844446 BFGS: 7 11:07:21 -128.808683 3.689213 BFGS: 8 11:07:21 -129.243550 3.533344 BFGS: 9 11:07:21 -129.657272 3.377350 BFGS: 10 11:07:21 -130.050924 3.221644 BFGS: 11 11:07:21 -130.425486 3.066591 BFGS: 12 11:07:21 -130.781864 2.912512 BFGS: 13 11:07:21 -131.120896 2.759690 BFGS: 14 11:07:21 -131.443366 2.608369 BFGS: 15 11:07:21 -131.750021 2.458762 BFGS: 16 11:07:21 -132.041570 2.311054 BFGS: 17 11:07:21 -132.318702 2.165383 BFGS: 18 11:07:21 -132.582083 2.021901 BFGS: 19 11:07:21 -132.832367 1.880682 BFGS: 20 11:07:21 -133.070190 1.741816 BFGS: 21 11:07:21 -133.296179 1.605350 BFGS: 22 11:07:21 -133.510942 1.471323 BFGS: 23 11:07:21 -133.715074 1.339757 BFGS: 24 11:07:21 -133.909150 1.210689 BFGS: 25 11:07:21 -134.093723 1.084125 BFGS: 26 11:07:22 -134.269319 0.960066 BFGS: 27 11:07:22 -134.436438 0.864510 BFGS: 28 11:07:22 -134.595549 0.977584 BFGS: 29 11:07:22 -134.747094 1.091186 BFGS: 30 11:07:22 -134.891495 1.205183 BFGS: 31 11:07:22 -135.029159 1.319356 BFGS: 32 11:07:22 -135.160498 1.433441 BFGS: 33 11:07:22 -135.285944 1.547072 BFGS: 34 11:07:22 -135.405972 1.659771 BFGS: 35 11:07:22 -135.521125 1.770935 BFGS: 36 11:07:22 -135.632029 1.879894 BFGS: 37 11:07:22 -135.739424 1.985850 BFGS: 38 11:07:22 -135.844195 2.087868 BFGS: 39 11:07:22 -135.947425 2.184853 BFGS: 40 11:07:22 -136.042702 2.268285 BFGS: 41 11:07:22 -136.129519 2.335779 BFGS: 42 11:07:22 -136.211184 2.389277 BFGS: 43 11:07:22 -136.290122 2.430707 BFGS: 44 11:07:22 -136.368012 2.461848 BFGS: 45 11:07:22 -136.445951 2.484287 BFGS: 46 11:07:22 -136.524603 2.499439 BFGS: 47 11:07:22 -136.604343 2.508419 BFGS: 48 11:07:22 -136.685352 2.512224 BFGS: 49 11:07:22 -136.767695 2.511631 BFGS: 50 11:07:22 -136.851364 2.507287 BFGS: 51 11:07:22 -136.936307 2.499717 BFGS: 52 11:07:22 -137.022450 2.489397 BFGS: 53 11:07:22 -137.109710 2.476665 BFGS: 54 11:07:22 -137.197995 2.461826 BFGS: 55 11:07:22 -137.287215 2.445148 BFGS: 56 11:07:22 -137.377282 2.426852 BFGS: 57 11:07:22 -137.468115 2.407100 BFGS: 58 11:07:22 -137.559631 2.386078 BFGS: 59 11:07:22 -137.651752 2.363910 BFGS: 60 11:07:22 -137.744409 2.340711 BFGS: 61 11:07:22 -137.837533 2.316583 BFGS: 62 11:07:22 -137.931058 2.291618 BFGS: 63 11:07:22 -138.024923 2.265897 BFGS: 64 11:07:22 -138.119072 2.239480 BFGS: 65 11:07:22 -138.213449 2.212413 BFGS: 66 11:07:23 -138.308002 2.184785 BFGS: 67 11:07:23 -138.402683 2.156606 BFGS: 68 11:07:23 -138.497442 2.127906 BFGS: 69 11:07:23 -138.592234 2.098752 BFGS: 70 11:07:23 -138.687016 2.069126 BFGS: 71 11:07:23 -138.781744 2.039084 BFGS: 72 11:07:23 -138.876376 2.008612 BFGS: 73 11:07:23 -138.970871 1.977749 BFGS: 74 11:07:23 -139.065191 1.946493 BFGS: 75 11:07:23 -139.159295 1.914867 BFGS: 76 11:07:23 -139.253144 1.882868 BFGS: 77 11:07:23 -139.346701 1.850508 BFGS: 78 11:07:23 -139.439927 1.817795 BFGS: 79 11:07:23 -139.532785 1.784730 BFGS: 80 11:07:23 -139.625237 1.751324 BFGS: 81 11:07:23 -139.717242 1.717563 BFGS: 82 11:07:23 -139.808764 1.683466 BFGS: 83 11:07:23 -139.899765 1.649020 BFGS: 84 11:07:23 -139.990202 1.614217 BFGS: 85 11:07:23 -140.080038 1.579085 BFGS: 86 11:07:23 -140.169232 1.543602 BFGS: 87 11:07:23 -140.257742 1.507784 BFGS: 88 11:07:23 -140.345526 1.471619 BFGS: 89 11:07:23 -140.432542 1.435105 BFGS: 90 11:07:23 -140.518744 1.398231 BFGS: 91 11:07:23 -140.604087 1.361013 BFGS: 92 11:07:23 -140.688526 1.323432 BFGS: 93 11:07:23 -140.772012 1.285486 BFGS: 94 11:07:23 -140.854497 1.247182 BFGS: 95 11:07:23 -140.935928 1.208498 BFGS: 96 11:07:23 -141.016255 1.169449 BFGS: 97 11:07:23 -141.095423 1.130017 BFGS: 98 11:07:23 -141.173376 1.090206 BFGS: 99 11:07:23 -141.250058 1.050010 BFGS: 100 11:07:23 -141.325411 1.009423 BFGS: 101 11:07:23 -141.399374 0.968444 BFGS: 102 11:07:23 -141.471885 0.927066 BFGS: 103 11:07:23 -141.542882 0.885278 BFGS: 104 11:07:23 -141.612297 0.843102 BFGS: 105 11:07:23 -141.680064 0.800499 BFGS: 106 11:07:23 -141.746115 0.757494 BFGS: 107 11:07:23 -141.810376 0.714066 BFGS: 108 11:07:23 -141.872777 0.670221 BFGS: 109 11:07:23 -141.933241 0.634811 BFGS: 110 11:07:23 -141.991692 0.618172 BFGS: 111 11:07:23 -142.048052 0.600635 BFGS: 112 11:07:23 -142.102241 0.582144 BFGS: 113 11:07:23 -142.154173 0.562743 BFGS: 114 11:07:23 -142.203766 0.542342 BFGS: 115 11:07:23 -142.250932 0.520886 BFGS: 116 11:07:23 -142.295582 0.498398 BFGS: 117 11:07:23 -142.337624 0.474752 BFGS: 118 11:07:23 -142.376965 0.449961 BFGS: 119 11:07:23 -142.413509 0.423897 BFGS: 120 11:07:23 -142.447157 0.396503 BFGS: 121 11:07:23 -142.477811 0.367671 BFGS: 122 11:07:23 -142.505371 0.337261 BFGS: 123 11:07:23 -142.529736 0.305097 BFGS: 124 11:07:24 -142.550813 0.270883 BFGS: 125 11:07:24 -142.568521 0.256520 BFGS: 126 11:07:24 -142.582813 0.255899 BFGS: 127 11:07:24 -142.593742 0.252123 BFGS: 128 11:07:24 -142.601733 0.265881 BFGS: 129 11:07:24 -142.607175 0.278032 BFGS: 130 11:07:24 -142.617041 0.259369 BFGS: 131 11:07:24 -142.631870 0.173809 BFGS: 132 11:07:24 -142.641024 0.084472 BFGS: 133 11:07:24 -142.645656 0.062289 BFGS: 134 11:07:24 -142.646764 0.037691 BFGS: 135 11:07:24 -142.647106 0.026549 BFGS: 136 11:07:24 -142.647554 0.020087 BFGS: 137 11:07:24 -142.647796 0.020779 BFGS: 138 11:07:24 -142.647905 0.015631 BFGS: 139 11:07:24 -142.647943 0.009066 BFGS: 140 11:07:24 -142.647970 0.004959 BFGS: 141 11:07:24 -142.647984 0.004115 BFGS: 142 11:07:24 -142.647989 0.002604 BFGS: 143 11:07:24 -142.647990 0.001811 BFGS: 144 11:07:24 -142.647991 0.001058 BFGS: 145 11:07:24 -142.647992 0.000954 BFGS: 146 11:07:24 -142.647992 0.000636 BFGS: 147 11:07:24 -142.647992 0.000287 BFGS: 148 11:07:24 -142.647992 0.000154 BFGS: 149 11:07:24 -142.647992 0.000075 BFGS: 150 11:07:24 -142.647992 0.000043 BFGS: 151 11:07:24 -142.647992 0.000018 BFGS: 152 11:07:24 -142.647992 0.000005 BFGS: 153 11:07:24 -142.647992 0.000001 BFGS: 154 11:07:24 -142.647992 0.000000 BFGS: 155 11:07:24 -142.647992 0.000000 BFGS: 156 11:07:24 -142.647992 0.000000 BFGS: 157 11:07:24 -142.647992 0.000000 BFGS: 158 11:07:24 -142.647992 0.000000 BFGS: 159 11:07:24 -142.647992 0.000000 BFGS: 160 11:07:24 -142.647992 0.000000 BFGS: 161 11:07:24 -142.647992 0.000000 BFGS: 162 11:07:24 -142.647992 0.000000 Minimization converged after 162 steps. Maximum force component: 6.4524949517589585e-09 eV/Angstrom Maximum stress component: 7.711146269876405e-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] [8.08597353e-01 8.08597353e-01 4.50495789e-33] [1.91402647e-01 1.91402647e-01 0.00000000e+00] [1.91402647e-01 8.08597353e-01 6.75743683e-33] [8.08597353e-01 1.91402647e-01 0.00000000e+00] [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] [0.00000000e+00 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [5.59332284e-53 5.00000000e-01 1.87706579e-33] [5.00000000e-01 0.00000000e+00 1.06698837e-47] [7.37546711e-01 2.68264347e-33 2.66753142e-01] [2.62453289e-01 3.09535785e-33 2.66753142e-01] [0.00000000e+00 7.37546711e-01 2.66753142e-01] [2.01615562e-35 2.62453289e-01 2.66753142e-01] [2.62453289e-01 0.00000000e+00 7.33246858e-01] [7.37546711e-01 0.00000000e+00 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([[7.4663933781911975, 2.1908048344123007e-36, -4.023088479092886e-31], [-1.0385401633641777e-36, 7.466393378191241, 4.3955766103978316e-17], [-5.478751676220281e-32, 3.1729843725022387e-17, 8.208257627011927]]) 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] [ 4.74501872e-09 4.74501872e-09 2.79346296e-26] [-4.74501872e-09 -4.74501872e-09 -2.79346296e-26] [-4.74501872e-09 4.74501872e-09 2.79346296e-26] [ 4.74501872e-09 -4.74501872e-09 -2.79346296e-26] [ 6.45249495e-09 6.45249495e-09 3.79867956e-26] [-6.45249495e-09 -6.45249495e-09 -3.79868082e-26] [-6.45249495e-09 6.45249495e-09 3.79868209e-26] [ 6.45249495e-09 -6.45249495e-09 -3.79867956e-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] [ 5.51473602e-09 -3.14546547e-27 -8.13730650e-10] [-5.51473602e-09 -3.14555750e-27 -8.13730650e-10] [ 5.43062697e-42 5.51473602e-09 -8.13730650e-10] [ 1.84060807e-31 -5.51473602e-09 -8.13730650e-10] [-5.51473602e-09 3.14574156e-27 8.13730650e-10] [ 5.51473602e-09 3.14574156e-27 8.13730650e-10] [-9.20304037e-32 5.51473602e-09 8.13730650e-10] [-1.84060807e-31 -5.51473602e-09 8.13730650e-10] [ 3.00168697e-09 -2.45101782e-26 -6.34054010e-09] [-3.00168697e-09 -2.45096261e-26 -6.34054010e-09] [ 4.23206770e-41 3.00168697e-09 -6.34054010e-09] [-9.20304037e-32 -3.00168697e-09 -6.34054010e-09] [-3.00168697e-09 2.45101782e-26 6.34054010e-09] [ 3.00168697e-09 2.45098101e-26 6.34054010e-09] [ 9.20304037e-32 3.00168697e-09 6.34054010e-09] [-4.23206770e-41 -3.00168697e-09 6.34054010e-09]] stress = [-2.06766910e-11 -2.06766910e-11 -7.71114627e-11 2.43614576e-26 8.04486211e-34 -2.23575386e-49] energy per atom = -4.4577497470440175 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0