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 13:19:15 -325.151021 0.948369 BFGS: 1 13:19:15 -325.216846 0.944864 BFGS: 2 13:19:16 -325.415996 0.930333 BFGS: 3 13:19:16 -325.564423 0.914034 BFGS: 4 13:19:16 -325.675283 0.896546 BFGS: 5 13:19:17 -325.760955 0.878354 BFGS: 6 13:19:17 -325.832009 0.859827 BFGS: 7 13:19:17 -325.896213 0.841199 BFGS: 8 13:19:18 -325.958318 0.822582 BFGS: 9 13:19:18 -326.020735 0.804011 BFGS: 10 13:19:18 -326.084459 0.785479 BFGS: 11 13:19:18 -326.149744 0.766965 BFGS: 12 13:19:19 -326.216492 0.748442 BFGS: 13 13:19:19 -326.284445 0.729887 BFGS: 14 13:19:20 -326.353279 0.711278 BFGS: 15 13:19:20 -326.422655 0.692597 BFGS: 16 13:19:21 -326.492237 0.673830 BFGS: 17 13:19:21 -326.561709 0.654965 BFGS: 18 13:19:22 -326.630781 0.635993 BFGS: 19 13:19:23 -326.699188 0.616907 BFGS: 20 13:19:24 -326.766698 0.597703 BFGS: 21 13:19:25 -326.833103 0.578378 BFGS: 22 13:19:25 -326.898223 0.558930 BFGS: 23 13:19:26 -326.961900 0.539358 BFGS: 24 13:19:26 -327.023995 0.519661 BFGS: 25 13:19:27 -327.084387 0.499839 BFGS: 26 13:19:27 -327.142966 0.479893 BFGS: 27 13:19:27 -327.199632 0.459824 BFGS: 28 13:19:27 -327.254296 0.439631 BFGS: 29 13:19:29 -327.306872 0.419315 BFGS: 30 13:19:29 -327.357280 0.398878 BFGS: 31 13:19:30 -327.405440 0.378320 BFGS: 32 13:19:30 -327.451277 0.357641 BFGS: 33 13:19:31 -327.494714 0.336843 BFGS: 34 13:19:31 -327.535676 0.315927 BFGS: 35 13:19:32 -327.574085 0.294895 BFGS: 36 13:19:32 -327.609866 0.273748 BFGS: 37 13:19:33 -327.642939 0.252490 BFGS: 38 13:19:33 -327.673227 0.231125 BFGS: 39 13:19:33 -327.700652 0.209659 BFGS: 40 13:19:33 -327.725135 0.188102 BFGS: 41 13:19:34 -327.746602 0.166465 BFGS: 42 13:19:34 -327.764981 0.144769 BFGS: 43 13:19:34 -327.780213 0.123045 BFGS: 44 13:19:34 -327.792266 0.101345 BFGS: 45 13:19:34 -327.801169 0.079777 BFGS: 46 13:19:35 -327.807168 0.072235 BFGS: 47 13:19:35 -327.810609 0.079952 BFGS: 48 13:19:35 -327.815342 0.080826 BFGS: 49 13:19:35 -327.821667 0.069543 BFGS: 50 13:19:35 -327.825269 0.072047 BFGS: 51 13:19:35 -327.826637 0.083358 BFGS: 52 13:19:36 -327.827516 0.087857 BFGS: 53 13:19:36 -327.828939 0.089016 BFGS: 54 13:19:36 -327.830685 0.083346 BFGS: 55 13:19:36 -327.832113 0.072191 BFGS: 56 13:19:36 -327.832985 0.062819 BFGS: 57 13:19:36 -327.833830 0.055929 BFGS: 58 13:19:36 -327.835317 0.057481 BFGS: 59 13:19:36 -327.837844 0.053965 BFGS: 60 13:19:36 -327.840945 0.042591 BFGS: 61 13:19:36 -327.843387 0.047034 BFGS: 62 13:19:37 -327.845060 0.052261 BFGS: 63 13:19:37 -327.846995 0.054688 BFGS: 64 13:19:37 -327.850233 0.050800 BFGS: 65 13:19:37 -327.853364 0.040167 BFGS: 66 13:19:37 -327.855819 0.029064 BFGS: 67 13:19:37 -327.857616 0.021396 BFGS: 68 13:19:37 -327.858540 0.017213 BFGS: 69 13:19:37 -327.858729 0.015125 BFGS: 70 13:19:37 -327.859115 0.008705 BFGS: 71 13:19:37 -327.859287 0.009880 BFGS: 72 13:19:37 -327.859433 0.010588 BFGS: 73 13:19:37 -327.859514 0.009605 BFGS: 74 13:19:37 -327.859606 0.007313 BFGS: 75 13:19:37 -327.859676 0.004514 BFGS: 76 13:19:37 -327.859711 0.003056 BFGS: 77 13:19:37 -327.859722 0.002969 BFGS: 78 13:19:37 -327.859730 0.002421 BFGS: 79 13:19:38 -327.859739 0.001417 BFGS: 80 13:19:38 -327.859745 0.001134 BFGS: 81 13:19:38 -327.859748 0.001185 BFGS: 82 13:19:38 -327.859749 0.000987 BFGS: 83 13:19:38 -327.859750 0.000650 BFGS: 84 13:19:38 -327.859751 0.000423 BFGS: 85 13:19:38 -327.859752 0.000366 BFGS: 86 13:19:38 -327.859752 0.000385 BFGS: 87 13:19:38 -327.859752 0.000350 BFGS: 88 13:19:38 -327.859752 0.000255 BFGS: 89 13:19:38 -327.859752 0.000279 BFGS: 90 13:19:38 -327.859753 0.000278 BFGS: 91 13:19:38 -327.859753 0.000214 BFGS: 92 13:19:38 -327.859753 0.000170 BFGS: 93 13:19:38 -327.859753 0.000127 BFGS: 94 13:19:39 -327.859753 0.000084 BFGS: 95 13:19:39 -327.859753 0.000048 BFGS: 96 13:19:39 -327.859753 0.000041 BFGS: 97 13:19:39 -327.859753 0.000036 BFGS: 98 13:19:39 -327.859753 0.000022 BFGS: 99 13:19:39 -327.859753 0.000016 BFGS: 100 13:19:39 -327.859753 0.000012 BFGS: 101 13:19:39 -327.859753 0.000008 BFGS: 102 13:19:39 -327.859753 0.000004 BFGS: 103 13:19:39 -327.859753 0.000002 BFGS: 104 13:19:39 -327.859753 0.000002 BFGS: 105 13:19:39 -327.859753 0.000002 BFGS: 106 13:19:39 -327.859753 0.000002 BFGS: 107 13:19:40 -327.859753 0.000001 BFGS: 108 13:19:40 -327.859753 0.000001 BFGS: 109 13:19:40 -327.859753 0.000000 BFGS: 110 13:19:40 -327.859753 0.000000 BFGS: 111 13:19:40 -327.859753 0.000000 Minimization converged after 111 steps. Maximum force component: 2.7848954195550844e-09 eV/Angstrom Maximum stress component: 2.222239900485114e-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 = [[0.00000000e+00 0.00000000e+00 6.84775091e-34] [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, -1.9093693012654807e-14, 3.2159518447723873e-31], [-7.723372746324474, 13.377274002426796, -3.6377633383459025e-31], [7.34471010140085e-30, -7.921943536170093e-32, 5.094898584462971]]) forces = [[-3.92299013e-61 4.23130469e-63 -2.72131052e-31] [ 1.60943185e-61 -1.73591987e-63 1.11643509e-31] [-4.02357962e-61 4.33979969e-63 -2.79108771e-31] [ 8.65025753e-10 -5.33415657e-10 9.40947145e-10] [ 2.94386331e-11 1.01584211e-09 9.40947145e-10] [-8.94464386e-10 -4.82426449e-10 9.40947145e-10] [ 8.65025753e-10 -5.33415657e-10 9.40947145e-10] [ 2.94386331e-11 1.01584211e-09 9.40947145e-10] [-8.94464386e-10 -4.82426449e-10 9.40947145e-10] [ 8.65025753e-10 -5.33415657e-10 9.40947145e-10] [ 2.94386331e-11 1.01584211e-09 9.40947145e-10] [-8.94464386e-10 -4.82426449e-10 9.40947145e-10] [-8.65025753e-10 5.33415657e-10 -9.40947145e-10] [-2.94386331e-11 -1.01584211e-09 -9.40947145e-10] [ 8.94464386e-10 4.82426449e-10 -9.40947145e-10] [-8.65025753e-10 5.33415657e-10 -9.40947145e-10] [-2.94386331e-11 -1.01584211e-09 -9.40947145e-10] [ 8.94464386e-10 4.82426449e-10 -9.40947145e-10] [-8.65025753e-10 5.33415657e-10 -9.40947145e-10] [-2.94386331e-11 -1.01584211e-09 -9.40947145e-10] [ 8.94464386e-10 4.82426449e-10 -9.40947145e-10] [ 1.90151913e-09 2.11787766e-09 2.48933151e-11] [-2.78489542e-09 5.87825041e-10 2.48933151e-11] [ 8.83376292e-10 -2.70570270e-09 2.48933151e-11] [ 1.90151913e-09 2.11787766e-09 2.48933151e-11] [-2.78489542e-09 5.87825041e-10 2.48933151e-11] [ 8.83376292e-10 -2.70570270e-09 2.48933151e-11] [ 1.90151913e-09 2.11787766e-09 2.48933151e-11] [-2.78489542e-09 5.87825041e-10 2.48933151e-11] [ 8.83376292e-10 -2.70570270e-09 2.48933151e-11] [-1.90151913e-09 -2.11787766e-09 -2.48933151e-11] [ 2.78489542e-09 -5.87825041e-10 -2.48933151e-11] [-8.83376292e-10 2.70570270e-09 -2.48933151e-11] [-1.90151913e-09 -2.11787766e-09 -2.48933151e-11] [ 2.78489542e-09 -5.87825041e-10 -2.48933151e-11] [-8.83376292e-10 2.70570270e-09 -2.48933151e-11] [-1.90151913e-09 -2.11787766e-09 -2.48933151e-11] [ 2.78489542e-09 -5.87825041e-10 -2.48933151e-11] [-8.83376292e-10 2.70570270e-09 -2.48933151e-11] [-1.50884236e-61 1.62742488e-63 -1.04665789e-31] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-1.60943185e-61 1.73591987e-63 -1.11643509e-31] [-6.54128069e-12 -4.24320565e-10 -1.26596260e-10] [ 3.70743029e-10 2.06495367e-10 -1.26596260e-10] [-3.64201748e-10 2.17825198e-10 -1.26596260e-10] [-6.54128069e-12 -4.24320565e-10 -1.26596260e-10] [ 3.70743029e-10 2.06495367e-10 -1.26596260e-10] [-3.64201748e-10 2.17825198e-10 -1.26596260e-10] [-6.54128069e-12 -4.24320565e-10 -1.26596260e-10] [ 3.70743029e-10 2.06495367e-10 -1.26596260e-10] [-3.64201748e-10 2.17825198e-10 -1.26596260e-10] [ 6.54128069e-12 4.24320565e-10 1.26596260e-10] [-3.70743029e-10 -2.06495367e-10 1.26596260e-10] [ 3.64201748e-10 -2.17825198e-10 1.26596260e-10] [ 6.54128069e-12 4.24320565e-10 1.26596260e-10] [-3.70743029e-10 -2.06495367e-10 1.26596260e-10] [ 3.64201748e-10 -2.17825198e-10 1.26596260e-10] [ 6.54128069e-12 4.24320565e-10 1.26596260e-10] [-3.70743029e-10 -2.06495367e-10 1.26596260e-10] [ 3.64201748e-10 -2.17825198e-10 1.26596260e-10] [-3.76481921e-10 -1.20115790e-09 1.47568348e-10] [ 1.22847422e-09 2.74536042e-10 1.47568348e-10] [-8.51992294e-10 9.26621857e-10 1.47568348e-10] [-3.76481921e-10 -1.20115790e-09 1.47568348e-10] [ 1.22847422e-09 2.74536042e-10 1.47568348e-10] [-8.51992294e-10 9.26621857e-10 1.47568348e-10] [-3.76481921e-10 -1.20115790e-09 1.47568348e-10] [ 1.22847422e-09 2.74536042e-10 1.47568348e-10] [-8.51992294e-10 9.26621857e-10 1.47568348e-10] [ 3.76481921e-10 1.20115790e-09 -1.47568348e-10] [-1.22847422e-09 -2.74536042e-10 -1.47568348e-10] [ 8.51992294e-10 -9.26621857e-10 -1.47568348e-10] [ 3.76481921e-10 1.20115790e-09 -1.47568348e-10] [-1.22847422e-09 -2.74536042e-10 -1.47568348e-10] [ 8.51992294e-10 -9.26621857e-10 -1.47568348e-10] [ 3.76481921e-10 1.20115790e-09 -1.47568348e-10] [-1.22847422e-09 -2.74536042e-10 -1.47568348e-10] [ 8.51992294e-10 -9.26621857e-10 -1.47568348e-10]] stress = [ 2.22223990e-11 2.22223990e-11 4.69597959e-12 2.43933115e-42 -3.14325309e-41 8.12779807e-27] energy per atom = -4.203330164128456 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0