element(s): ['Al', 'Pd'] AFLOW prototype label: AB_hR26_148_a2f_b2f Parameter names: ['a', 'c/a', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['15.732393', '0.33556832', '0.5574733', '0.84810628', '0.59879838', '0.25162269', '0.65374741', '0.096413033', '0.056906892', '0.34500705', '0.098395144', '0.75098957', '0.15501208', '0.59773116'] model name: MEAM_LAMMPS_JeongParkDo_2018_PdAl__MO_616482358807_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Al', 'Pd', 'Pd', 'Pd'] representative atom coordinates = [[0. 0. 0. ] [0.88934731 0.06932761 0.66812599] [0.58436165 0.57084801 0.66726104] [0. 0. 0.5 ] [0.8901372 0.06837455 0.1667697 ] [0.58307863 0.57017978 0.16791094]] spacegroup = 148 cell = [[15.7324, 0, 0], [-7.8662, 13.624658062498, 0], [0, 0, 5.2793]] ========================================= Step Time Energy fmax BFGS: 0 10:49:07 -325.151021 0.948369 BFGS: 1 10:49:07 -325.216846 0.944864 BFGS: 2 10:49:07 -325.415996 0.930333 BFGS: 3 10:49:07 -325.564423 0.914034 BFGS: 4 10:49:07 -325.675283 0.896546 BFGS: 5 10:49:07 -325.760955 0.878354 BFGS: 6 10:49:07 -325.832009 0.859827 BFGS: 7 10:49:08 -325.896213 0.841199 BFGS: 8 10:49:08 -325.958318 0.822582 BFGS: 9 10:49:08 -326.020735 0.804011 BFGS: 10 10:49:08 -326.084459 0.785479 BFGS: 11 10:49:08 -326.149744 0.766965 BFGS: 12 10:49:08 -326.216492 0.748442 BFGS: 13 10:49:08 -326.284445 0.729887 BFGS: 14 10:49:08 -326.353279 0.711278 BFGS: 15 10:49:08 -326.422655 0.692597 BFGS: 16 10:49:08 -326.492237 0.673830 BFGS: 17 10:49:08 -326.561709 0.654965 BFGS: 18 10:49:08 -326.630781 0.635993 BFGS: 19 10:49:08 -326.699188 0.616907 BFGS: 20 10:49:08 -326.766698 0.597703 BFGS: 21 10:49:08 -326.833103 0.578378 BFGS: 22 10:49:08 -326.898223 0.558930 BFGS: 23 10:49:08 -326.961900 0.539358 BFGS: 24 10:49:08 -327.023995 0.519661 BFGS: 25 10:49:08 -327.084387 0.499839 BFGS: 26 10:49:08 -327.142966 0.479893 BFGS: 27 10:49:08 -327.199632 0.459824 BFGS: 28 10:49:09 -327.254296 0.439631 BFGS: 29 10:49:09 -327.306872 0.419315 BFGS: 30 10:49:09 -327.357280 0.398878 BFGS: 31 10:49:09 -327.405440 0.378320 BFGS: 32 10:49:09 -327.451277 0.357641 BFGS: 33 10:49:09 -327.494714 0.336843 BFGS: 34 10:49:09 -327.535676 0.315927 BFGS: 35 10:49:09 -327.574085 0.294895 BFGS: 36 10:49:09 -327.609866 0.273748 BFGS: 37 10:49:09 -327.642939 0.252490 BFGS: 38 10:49:09 -327.673227 0.231125 BFGS: 39 10:49:09 -327.700652 0.209659 BFGS: 40 10:49:09 -327.725135 0.188102 BFGS: 41 10:49:09 -327.746602 0.166465 BFGS: 42 10:49:09 -327.764981 0.144769 BFGS: 43 10:49:09 -327.780213 0.123045 BFGS: 44 10:49:10 -327.792266 0.101345 BFGS: 45 10:49:10 -327.801169 0.079777 BFGS: 46 10:49:10 -327.807168 0.072235 BFGS: 47 10:49:10 -327.810609 0.079952 BFGS: 48 10:49:10 -327.815342 0.080826 BFGS: 49 10:49:10 -327.821667 0.069543 BFGS: 50 10:49:10 -327.825269 0.072047 BFGS: 51 10:49:10 -327.826637 0.083358 BFGS: 52 10:49:10 -327.827516 0.087857 BFGS: 53 10:49:10 -327.828939 0.089016 BFGS: 54 10:49:11 -327.830685 0.083346 BFGS: 55 10:49:11 -327.832113 0.072191 BFGS: 56 10:49:11 -327.832985 0.062819 BFGS: 57 10:49:11 -327.833830 0.055929 BFGS: 58 10:49:11 -327.835317 0.057481 BFGS: 59 10:49:11 -327.837844 0.053965 BFGS: 60 10:49:11 -327.840945 0.042591 BFGS: 61 10:49:11 -327.843387 0.047034 BFGS: 62 10:49:12 -327.845060 0.052261 BFGS: 63 10:49:12 -327.846995 0.054688 BFGS: 64 10:49:12 -327.850233 0.050800 BFGS: 65 10:49:12 -327.853364 0.040167 BFGS: 66 10:49:12 -327.855819 0.029064 BFGS: 67 10:49:12 -327.857616 0.021396 BFGS: 68 10:49:12 -327.858540 0.017213 BFGS: 69 10:49:12 -327.858729 0.015125 BFGS: 70 10:49:12 -327.859115 0.008705 BFGS: 71 10:49:12 -327.859287 0.009880 BFGS: 72 10:49:12 -327.859433 0.010588 BFGS: 73 10:49:12 -327.859514 0.009605 BFGS: 74 10:49:13 -327.859606 0.007313 BFGS: 75 10:49:13 -327.859676 0.004514 BFGS: 76 10:49:13 -327.859711 0.003056 BFGS: 77 10:49:13 -327.859722 0.002969 BFGS: 78 10:49:13 -327.859730 0.002421 BFGS: 79 10:49:13 -327.859739 0.001417 BFGS: 80 10:49:13 -327.859745 0.001134 BFGS: 81 10:49:13 -327.859748 0.001185 BFGS: 82 10:49:13 -327.859749 0.000987 BFGS: 83 10:49:13 -327.859750 0.000650 BFGS: 84 10:49:13 -327.859751 0.000423 BFGS: 85 10:49:13 -327.859752 0.000366 BFGS: 86 10:49:13 -327.859752 0.000385 BFGS: 87 10:49:13 -327.859752 0.000350 BFGS: 88 10:49:13 -327.859752 0.000255 BFGS: 89 10:49:13 -327.859752 0.000279 BFGS: 90 10:49:13 -327.859753 0.000278 BFGS: 91 10:49:13 -327.859753 0.000214 BFGS: 92 10:49:13 -327.859753 0.000170 BFGS: 93 10:49:14 -327.859753 0.000127 BFGS: 94 10:49:14 -327.859753 0.000084 BFGS: 95 10:49:14 -327.859753 0.000048 BFGS: 96 10:49:14 -327.859753 0.000041 BFGS: 97 10:49:14 -327.859753 0.000036 BFGS: 98 10:49:14 -327.859753 0.000022 BFGS: 99 10:49:14 -327.859753 0.000016 BFGS: 100 10:49:14 -327.859753 0.000012 BFGS: 101 10:49:14 -327.859753 0.000008 BFGS: 102 10:49:14 -327.859753 0.000004 BFGS: 103 10:49:14 -327.859753 0.000002 BFGS: 104 10:49:14 -327.859753 0.000002 BFGS: 105 10:49:14 -327.859753 0.000002 BFGS: 106 10:49:14 -327.859753 0.000002 BFGS: 107 10:49:14 -327.859753 0.000001 BFGS: 108 10:49:14 -327.859753 0.000001 BFGS: 109 10:49:14 -327.859753 0.000000 BFGS: 110 10:49:14 -327.859753 0.000000 BFGS: 111 10:49:14 -327.859753 0.000000 Minimization converged after 111 steps. Maximum force component: 2.784896302997913e-09 eV/Angstrom Maximum stress component: 2.222281892946177e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd'] basis = [[2.42667173e-32 6.46256492e-33 0.00000000e+00] [6.66666667e-01 3.33333333e-01 3.33333333e-01] [3.33333333e-01 6.66666667e-01 6.66666667e-01] [8.89941637e-01 6.97652248e-02 6.68872604e-01] [9.30234775e-01 8.20176412e-01 6.68872604e-01] [1.79823588e-01 1.10058363e-01 6.68872604e-01] [5.56608303e-01 4.03098558e-01 2.20593771e-03] [5.96901442e-01 1.53509745e-01 2.20593771e-03] [8.46490255e-01 4.43391697e-01 2.20593771e-03] [2.23274970e-01 7.36431891e-01 3.35539271e-01] [2.63568109e-01 4.86843079e-01 3.35539271e-01] [5.13156921e-01 7.76725030e-01 3.35539271e-01] [1.10058363e-01 9.30234775e-01 3.31127396e-01] [6.97652248e-02 1.79823588e-01 3.31127396e-01] [8.20176412e-01 8.89941637e-01 3.31127396e-01] [7.76725030e-01 2.63568109e-01 6.64460729e-01] [7.36431891e-01 5.13156921e-01 6.64460729e-01] [4.86843079e-01 2.23274970e-01 6.64460729e-01] [4.43391697e-01 5.96901442e-01 9.97794062e-01] [4.03098558e-01 8.46490255e-01 9.97794062e-01] [1.53509745e-01 5.56608303e-01 9.97794062e-01] [5.84707565e-01 5.71282956e-01 6.66386455e-01] [4.28717044e-01 1.34246094e-02 6.66386455e-01] [9.86575391e-01 4.15292435e-01 6.66386455e-01] [2.51374232e-01 9.04616289e-01 9.99719788e-01] [9.53837107e-02 3.46757943e-01 9.99719788e-01] [6.53242057e-01 7.48625768e-01 9.99719788e-01] [9.18040899e-01 2.37949623e-01 3.33053121e-01] [7.62050377e-01 6.80091276e-01 3.33053121e-01] [3.19908724e-01 8.19591013e-02 3.33053121e-01] [4.15292435e-01 4.28717044e-01 3.33613545e-01] [5.71282956e-01 9.86575391e-01 3.33613545e-01] [1.34246094e-02 5.84707565e-01 3.33613545e-01] [8.19591013e-02 7.62050377e-01 6.66946879e-01] [2.37949623e-01 3.19908724e-01 6.66946879e-01] [6.80091276e-01 9.18040899e-01 6.66946879e-01] [7.48625768e-01 9.53837107e-02 2.80212047e-04] [9.04616289e-01 6.53242057e-01 2.80212047e-04] [3.46757943e-01 2.51374232e-01 2.80212047e-04] [0.00000000e+00 0.00000000e+00 5.00000000e-01] [6.66666667e-01 3.33333333e-01 8.33333333e-01] [3.33333333e-01 6.66666667e-01 1.66666667e-01] [8.86969686e-01 6.76530959e-02 1.67735050e-01] [9.32346904e-01 8.19316590e-01 1.67735050e-01] [1.80683410e-01 1.13030314e-01 1.67735050e-01] [5.53636352e-01 4.00986429e-01 5.01068384e-01] [5.99013571e-01 1.52649923e-01 5.01068384e-01] [8.47350077e-01 4.46363648e-01 5.01068384e-01] [2.20303019e-01 7.34319763e-01 8.34401717e-01] [2.65680237e-01 4.85983257e-01 8.34401717e-01] [5.14016743e-01 7.79696981e-01 8.34401717e-01] [1.13030314e-01 9.32346904e-01 8.32264950e-01] [6.76530959e-02 1.80683410e-01 8.32264950e-01] [8.19316590e-01 8.86969686e-01 8.32264950e-01] [7.79696981e-01 2.65680237e-01 1.65598283e-01] [7.34319763e-01 5.14016743e-01 1.65598283e-01] [4.85983257e-01 2.20303019e-01 1.65598283e-01] [4.46363648e-01 5.99013571e-01 4.98931616e-01] [4.00986429e-01 8.47350077e-01 4.98931616e-01] [1.52649923e-01 5.53636352e-01 4.98931616e-01] [5.85517794e-01 5.70853207e-01 1.68089806e-01] [4.29146793e-01 1.46645876e-02 1.68089806e-01] [9.85335412e-01 4.14482206e-01 1.68089806e-01] [2.52184461e-01 9.04186540e-01 5.01423139e-01] [9.58134598e-02 3.47997921e-01 5.01423139e-01] [6.52002079e-01 7.47815539e-01 5.01423139e-01] [9.18851128e-01 2.37519873e-01 8.34756472e-01] [7.62480127e-01 6.81331254e-01 8.34756472e-01] [3.18668746e-01 8.11488723e-02 8.34756472e-01] [4.14482206e-01 4.29146793e-01 8.31910194e-01] [5.70853207e-01 9.85335412e-01 8.31910194e-01] [1.46645876e-02 5.85517794e-01 8.31910194e-01] [8.11488723e-02 7.62480127e-01 1.65243528e-01] [2.37519873e-01 3.18668746e-01 1.65243528e-01] [6.81331254e-01 9.18851128e-01 1.65243528e-01] [7.47815539e-01 9.58134598e-02 4.98576861e-01] [9.04186540e-01 6.52002079e-01 4.98576861e-01] [3.47997921e-01 2.52184461e-01 4.98576861e-01]] cellpar = Cell([[15.44674549264898, 2.9253005286380883e-13, 3.2159528814871995e-31], [-7.723372746324744, 13.377274002426644, -3.6377779873065117e-31], [7.344710594358794e-30, -7.921866576199788e-32, 5.09489858446297]]) forces = [[-1.60943196e-61 1.73590301e-63 -1.11643509e-31] [ 1.69240745e-31 -2.93133569e-31 1.95376140e-31] [-3.21886392e-61 3.47180602e-63 -2.23287017e-31] [ 8.65024206e-10 -5.33417191e-10 9.40945684e-10] [ 2.94407354e-11 1.01584153e-09 9.40945684e-10] [-8.94464942e-10 -4.82424342e-10 9.40945684e-10] [ 8.65024206e-10 -5.33417191e-10 9.40945684e-10] [ 2.94407354e-11 1.01584153e-09 9.40945684e-10] [-8.94464942e-10 -4.82424342e-10 9.40945684e-10] [ 8.65024206e-10 -5.33417191e-10 9.40945684e-10] [ 2.94407354e-11 1.01584153e-09 9.40945684e-10] [-8.94464942e-10 -4.82424342e-10 9.40945684e-10] [-8.65024206e-10 5.33417191e-10 -9.40945684e-10] [-2.94407354e-11 -1.01584153e-09 -9.40945684e-10] [ 8.94464942e-10 4.82424342e-10 -9.40945684e-10] [-8.65024206e-10 5.33417191e-10 -9.40945684e-10] [-2.94407354e-11 -1.01584153e-09 -9.40945684e-10] [ 8.94464942e-10 4.82424342e-10 -9.40945684e-10] [-8.65024206e-10 5.33417191e-10 -9.40945684e-10] [-2.94407354e-11 -1.01584153e-09 -9.40945684e-10] [ 8.94464942e-10 4.82424342e-10 -9.40945684e-10] [ 1.90152147e-09 2.11787733e-09 2.48956337e-11] [-2.78489630e-09 5.87827231e-10 2.48956337e-11] [ 8.83374836e-10 -2.70570456e-09 2.48956337e-11] [ 1.90152147e-09 2.11787733e-09 2.48956337e-11] [-2.78489630e-09 5.87827231e-10 2.48956337e-11] [ 8.83374836e-10 -2.70570456e-09 2.48956337e-11] [ 1.90152147e-09 2.11787733e-09 2.48956337e-11] [-2.78489630e-09 5.87827231e-10 2.48956337e-11] [ 8.83374836e-10 -2.70570456e-09 2.48956337e-11] [-1.90152147e-09 -2.11787733e-09 -2.48956337e-11] [ 2.78489630e-09 -5.87827231e-10 -2.48956337e-11] [-8.83374836e-10 2.70570456e-09 -2.48956337e-11] [-1.90152147e-09 -2.11787733e-09 -2.48956337e-11] [ 2.78489630e-09 -5.87827231e-10 -2.48956337e-11] [-8.83374836e-10 2.70570456e-09 -2.48956337e-11] [-1.90152147e-09 -2.11787733e-09 -2.48956337e-11] [ 2.78489630e-09 -5.87827231e-10 -2.48956337e-11] [-8.83374836e-10 2.70570456e-09 -2.48956337e-11] [-1.69240745e-31 -5.86267138e-31 2.23287017e-31] [-3.38481490e-31 -5.86267138e-31 -5.58217543e-31] [-1.69240745e-31 -5.86267138e-31 2.23287017e-31] [-6.53729512e-12 -4.24319446e-10 -1.26593077e-10] [ 3.70740067e-10 2.06498260e-10 -1.26593077e-10] [-3.64202772e-10 2.17821187e-10 -1.26593077e-10] [-6.53729512e-12 -4.24319446e-10 -1.26593077e-10] [ 3.70740067e-10 2.06498260e-10 -1.26593077e-10] [-3.64202772e-10 2.17821187e-10 -1.26593077e-10] [-6.53729512e-12 -4.24319446e-10 -1.26593077e-10] [ 3.70740067e-10 2.06498260e-10 -1.26593077e-10] [-3.64202772e-10 2.17821187e-10 -1.26593077e-10] [ 6.53729512e-12 4.24319446e-10 1.26593077e-10] [-3.70740067e-10 -2.06498260e-10 1.26593077e-10] [ 3.64202772e-10 -2.17821187e-10 1.26593077e-10] [ 6.53729512e-12 4.24319446e-10 1.26593077e-10] [-3.70740067e-10 -2.06498260e-10 1.26593077e-10] [ 3.64202772e-10 -2.17821187e-10 1.26593077e-10] [ 6.53729512e-12 4.24319446e-10 1.26593077e-10] [-3.70740067e-10 -2.06498260e-10 1.26593077e-10] [ 3.64202772e-10 -2.17821187e-10 1.26593077e-10] [-3.76485899e-10 -1.20115541e-09 1.47567624e-10] [ 1.22847405e-09 2.74531350e-10 1.47567624e-10] [-8.51988146e-10 9.26624056e-10 1.47567624e-10] [-3.76485899e-10 -1.20115541e-09 1.47567624e-10] [ 1.22847405e-09 2.74531350e-10 1.47567624e-10] [-8.51988146e-10 9.26624056e-10 1.47567624e-10] [-3.76485899e-10 -1.20115541e-09 1.47567624e-10] [ 1.22847405e-09 2.74531350e-10 1.47567624e-10] [-8.51988146e-10 9.26624056e-10 1.47567624e-10] [ 3.76485899e-10 1.20115541e-09 -1.47567624e-10] [-1.22847405e-09 -2.74531350e-10 -1.47567624e-10] [ 8.51988146e-10 -9.26624056e-10 -1.47567624e-10] [ 3.76485899e-10 1.20115541e-09 -1.47567624e-10] [-1.22847405e-09 -2.74531350e-10 -1.47567624e-10] [ 8.51988146e-10 -9.26624056e-10 -1.47567624e-10] [ 3.76485899e-10 1.20115541e-09 -1.47567624e-10] [-1.22847405e-09 -2.74531350e-10 -1.47567624e-10] [ 8.51988146e-10 -9.26624056e-10 -1.47567624e-10]] stress = [ 2.22228189e-11 2.22228189e-11 4.69614895e-12 3.21510211e-34 5.56871984e-34 -5.71126029e-27] energy per atom = -4.203330164128452 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0