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_002 ==== 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 16:05:16 -325.151021 0.9484 BFGS: 1 16:05:16 -325.216846 0.9449 BFGS: 2 16:05:16 -325.415996 0.9303 BFGS: 3 16:05:16 -325.564423 0.9140 BFGS: 4 16:05:16 -325.675283 0.8965 BFGS: 5 16:05:16 -325.760955 0.8784 BFGS: 6 16:05:16 -325.832009 0.8598 BFGS: 7 16:05:16 -325.896213 0.8412 BFGS: 8 16:05:16 -325.958318 0.8226 BFGS: 9 16:05:16 -326.020735 0.8040 BFGS: 10 16:05:16 -326.084459 0.7855 BFGS: 11 16:05:16 -326.149744 0.7670 BFGS: 12 16:05:16 -326.216492 0.7484 BFGS: 13 16:05:16 -326.284445 0.7299 BFGS: 14 16:05:16 -326.353279 0.7113 BFGS: 15 16:05:16 -326.422655 0.6926 BFGS: 16 16:05:16 -326.492237 0.6738 BFGS: 17 16:05:16 -326.561709 0.6550 BFGS: 18 16:05:16 -326.630781 0.6360 BFGS: 19 16:05:16 -326.699188 0.6169 BFGS: 20 16:05:17 -326.766698 0.5977 BFGS: 21 16:05:17 -326.833103 0.5784 BFGS: 22 16:05:17 -326.898223 0.5589 BFGS: 23 16:05:17 -326.961900 0.5394 BFGS: 24 16:05:17 -327.023995 0.5197 BFGS: 25 16:05:17 -327.084387 0.4998 BFGS: 26 16:05:17 -327.142966 0.4799 BFGS: 27 16:05:17 -327.199632 0.4598 BFGS: 28 16:05:17 -327.254296 0.4396 BFGS: 29 16:05:17 -327.306872 0.4193 BFGS: 30 16:05:17 -327.357280 0.3989 BFGS: 31 16:05:17 -327.405440 0.3783 BFGS: 32 16:05:17 -327.451277 0.3576 BFGS: 33 16:05:17 -327.494714 0.3368 BFGS: 34 16:05:17 -327.535676 0.3159 BFGS: 35 16:05:17 -327.574085 0.2949 BFGS: 36 16:05:17 -327.609866 0.2737 BFGS: 37 16:05:17 -327.642939 0.2525 BFGS: 38 16:05:17 -327.673227 0.2311 BFGS: 39 16:05:17 -327.700652 0.2097 BFGS: 40 16:05:17 -327.725135 0.1881 BFGS: 41 16:05:17 -327.746602 0.1665 BFGS: 42 16:05:17 -327.764981 0.1448 BFGS: 43 16:05:17 -327.780213 0.1230 BFGS: 44 16:05:17 -327.792266 0.1013 BFGS: 45 16:05:17 -327.801169 0.0798 BFGS: 46 16:05:17 -327.807168 0.0722 BFGS: 47 16:05:17 -327.810609 0.0800 BFGS: 48 16:05:17 -327.815342 0.0808 BFGS: 49 16:05:17 -327.821667 0.0695 BFGS: 50 16:05:17 -327.825269 0.0720 BFGS: 51 16:05:17 -327.826637 0.0834 BFGS: 52 16:05:17 -327.827516 0.0879 BFGS: 53 16:05:17 -327.828939 0.0890 BFGS: 54 16:05:17 -327.830685 0.0833 BFGS: 55 16:05:17 -327.832113 0.0722 BFGS: 56 16:05:17 -327.832985 0.0628 BFGS: 57 16:05:17 -327.833830 0.0559 BFGS: 58 16:05:17 -327.835317 0.0575 BFGS: 59 16:05:17 -327.837844 0.0540 BFGS: 60 16:05:17 -327.840945 0.0426 BFGS: 61 16:05:17 -327.843387 0.0470 BFGS: 62 16:05:17 -327.845060 0.0523 BFGS: 63 16:05:17 -327.846995 0.0547 BFGS: 64 16:05:17 -327.850233 0.0508 BFGS: 65 16:05:17 -327.853364 0.0402 BFGS: 66 16:05:17 -327.855819 0.0291 BFGS: 67 16:05:17 -327.857616 0.0214 BFGS: 68 16:05:17 -327.858540 0.0172 BFGS: 69 16:05:18 -327.858729 0.0151 BFGS: 70 16:05:18 -327.859115 0.0087 BFGS: 71 16:05:18 -327.859287 0.0099 BFGS: 72 16:05:18 -327.859433 0.0106 BFGS: 73 16:05:18 -327.859514 0.0096 BFGS: 74 16:05:18 -327.859606 0.0073 BFGS: 75 16:05:18 -327.859676 0.0045 BFGS: 76 16:05:18 -327.859711 0.0031 BFGS: 77 16:05:18 -327.859722 0.0030 BFGS: 78 16:05:18 -327.859730 0.0024 BFGS: 79 16:05:18 -327.859739 0.0014 BFGS: 80 16:05:18 -327.859745 0.0011 BFGS: 81 16:05:18 -327.859748 0.0012 BFGS: 82 16:05:18 -327.859749 0.0010 BFGS: 83 16:05:18 -327.859750 0.0006 BFGS: 84 16:05:18 -327.859751 0.0004 BFGS: 85 16:05:18 -327.859752 0.0004 BFGS: 86 16:05:18 -327.859752 0.0004 BFGS: 87 16:05:18 -327.859752 0.0004 BFGS: 88 16:05:18 -327.859752 0.0003 BFGS: 89 16:05:18 -327.859752 0.0003 BFGS: 90 16:05:18 -327.859753 0.0003 BFGS: 91 16:05:18 -327.859753 0.0002 BFGS: 92 16:05:18 -327.859753 0.0002 BFGS: 93 16:05:18 -327.859753 0.0001 BFGS: 94 16:05:18 -327.859753 0.0001 BFGS: 95 16:05:18 -327.859753 0.0000 BFGS: 96 16:05:18 -327.859753 0.0000 BFGS: 97 16:05:18 -327.859753 0.0000 BFGS: 98 16:05:18 -327.859753 0.0000 BFGS: 99 16:05:18 -327.859753 0.0000 BFGS: 100 16:05:18 -327.859753 0.0000 BFGS: 101 16:05:18 -327.859753 0.0000 BFGS: 102 16:05:18 -327.859753 0.0000 BFGS: 103 16:05:18 -327.859753 0.0000 BFGS: 104 16:05:18 -327.859753 0.0000 BFGS: 105 16:05:18 -327.859753 0.0000 BFGS: 106 16:05:18 -327.859753 0.0000 BFGS: 107 16:05:18 -327.859753 0.0000 BFGS: 108 16:05:18 -327.859753 0.0000 BFGS: 109 16:05:18 -327.859753 0.0000 BFGS: 110 16:05:18 -327.859753 0.0000 BFGS: 111 16:05:18 -327.859753 0.0000 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