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: EAM_Dynamo_ZhouJohnsonWadley_2004_CuAgAuNiPdPtAlPbFeMoTaWMgCoTiZr__MO_870117231765_000 ==== 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 15:44:30 -282.377029 1.098306 BFGS: 1 15:44:30 -282.606424 1.088952 BFGS: 2 15:44:31 -283.254859 1.061506 BFGS: 3 15:44:31 -283.817253 1.036411 BFGS: 4 15:44:32 -284.313379 1.012727 BFGS: 5 15:44:32 -284.754340 0.989831 BFGS: 6 15:44:32 -285.146583 0.967261 BFGS: 7 15:44:32 -285.494557 0.948309 BFGS: 8 15:44:32 -285.802233 0.931340 BFGS: 9 15:44:32 -286.072638 0.913671 BFGS: 10 15:44:32 -286.309539 0.895300 BFGS: 11 15:44:33 -286.517368 0.876287 BFGS: 12 15:44:33 -286.700996 0.856712 BFGS: 13 15:44:34 -286.865349 0.836946 BFGS: 14 15:44:34 -287.014945 0.817697 BFGS: 15 15:44:35 -287.153696 0.801793 BFGS: 16 15:44:36 -287.284255 0.785763 BFGS: 17 15:44:36 -287.408268 0.769407 BFGS: 18 15:44:36 -287.526713 0.752803 BFGS: 19 15:44:36 -287.640099 0.736004 BFGS: 20 15:44:37 -287.748702 0.719050 BFGS: 21 15:44:38 -287.852735 0.701971 BFGS: 22 15:44:38 -287.952446 0.684789 BFGS: 23 15:44:39 -288.048161 0.667523 BFGS: 24 15:44:39 -288.140265 0.650186 BFGS: 25 15:44:39 -288.229177 0.632791 BFGS: 26 15:44:39 -288.315313 0.615349 BFGS: 27 15:44:40 -288.399059 0.597870 BFGS: 28 15:44:40 -288.480750 0.580364 BFGS: 29 15:44:40 -288.560664 0.562841 BFGS: 30 15:44:40 -288.639021 0.545309 BFGS: 31 15:44:40 -288.715988 0.527775 BFGS: 32 15:44:40 -288.791682 0.510245 BFGS: 33 15:44:41 -288.866179 0.492725 BFGS: 34 15:44:41 -288.939522 0.475219 BFGS: 35 15:44:41 -289.011722 0.457730 BFGS: 36 15:44:41 -289.082770 0.440263 BFGS: 37 15:44:41 -289.152635 0.422818 BFGS: 38 15:44:41 -289.221275 0.405400 BFGS: 39 15:44:41 -289.288632 0.388012 BFGS: 40 15:44:41 -289.354639 0.370658 BFGS: 41 15:44:41 -289.419223 0.353342 BFGS: 42 15:44:42 -289.482302 0.336072 BFGS: 43 15:44:42 -289.543790 0.318857 BFGS: 44 15:44:42 -289.603597 0.301705 BFGS: 45 15:44:42 -289.661626 0.284633 BFGS: 46 15:44:42 -289.717780 0.267654 BFGS: 47 15:44:42 -289.771956 0.250789 BFGS: 48 15:44:42 -289.824049 0.238444 BFGS: 49 15:44:42 -289.873952 0.233493 BFGS: 50 15:44:42 -289.921555 0.227556 BFGS: 51 15:44:42 -289.966748 0.220611 BFGS: 52 15:44:42 -290.009420 0.212624 BFGS: 53 15:44:43 -290.049462 0.203553 BFGS: 54 15:44:43 -290.086771 0.193338 BFGS: 55 15:44:43 -290.121250 0.181902 BFGS: 56 15:44:43 -290.152822 0.169133 BFGS: 57 15:44:43 -290.181438 0.154876 BFGS: 58 15:44:43 -290.207104 0.138895 BFGS: 59 15:44:44 -290.229936 0.120819 BFGS: 60 15:44:44 -290.250285 0.100025 BFGS: 61 15:44:44 -290.269117 0.077921 BFGS: 62 15:44:44 -290.289110 0.094846 BFGS: 63 15:44:45 -290.308351 0.102452 BFGS: 64 15:44:45 -290.341746 0.093649 BFGS: 65 15:44:45 -290.359340 0.073606 BFGS: 66 15:44:45 -290.371168 0.085851 BFGS: 67 15:44:45 -290.376263 0.086294 BFGS: 68 15:44:45 -290.382340 0.079333 BFGS: 69 15:44:45 -290.388769 0.065623 BFGS: 70 15:44:45 -290.393686 0.057344 BFGS: 71 15:44:45 -290.397281 0.070097 BFGS: 72 15:44:46 -290.399059 0.074205 BFGS: 73 15:44:46 -290.401077 0.074207 BFGS: 74 15:44:46 -290.403693 0.070145 BFGS: 75 15:44:46 -290.406395 0.063662 BFGS: 76 15:44:46 -290.408876 0.058062 BFGS: 77 15:44:46 -290.411402 0.055210 BFGS: 78 15:44:46 -290.414385 0.055727 BFGS: 79 15:44:46 -290.417296 0.059602 BFGS: 80 15:44:46 -290.419549 0.063766 BFGS: 81 15:44:46 -290.421723 0.065773 BFGS: 82 15:44:46 -290.424987 0.064435 BFGS: 83 15:44:46 -290.429890 0.056988 BFGS: 84 15:44:46 -290.435091 0.044733 BFGS: 85 15:44:46 -290.439407 0.036617 BFGS: 86 15:44:46 -290.441981 0.040706 BFGS: 87 15:44:46 -290.443885 0.040821 BFGS: 88 15:44:46 -290.447149 0.036987 BFGS: 89 15:44:46 -290.450570 0.030118 BFGS: 90 15:44:46 -290.453629 0.030098 BFGS: 91 15:44:46 -290.455613 0.031574 BFGS: 92 15:44:46 -290.456779 0.029033 BFGS: 93 15:44:46 -290.457994 0.025362 BFGS: 94 15:44:46 -290.458878 0.026329 BFGS: 95 15:44:46 -290.459406 0.026139 BFGS: 96 15:44:47 -290.459735 0.025399 BFGS: 97 15:44:47 -290.460206 0.024321 BFGS: 98 15:44:47 -290.461032 0.023087 BFGS: 99 15:44:47 -290.462204 0.022599 BFGS: 100 15:44:47 -290.463248 0.023774 BFGS: 101 15:44:47 -290.463800 0.025509 BFGS: 102 15:44:47 -290.464155 0.026511 BFGS: 103 15:44:47 -290.464671 0.026874 BFGS: 104 15:44:47 -290.465422 0.025676 BFGS: 105 15:44:47 -290.466197 0.022272 BFGS: 106 15:44:47 -290.466677 0.018323 BFGS: 107 15:44:47 -290.466929 0.015431 BFGS: 108 15:44:47 -290.467127 0.013079 BFGS: 109 15:44:47 -290.467299 0.011040 BFGS: 110 15:44:47 -290.467384 0.010200 BFGS: 111 15:44:47 -290.467411 0.010181 BFGS: 112 15:44:47 -290.467428 0.010201 BFGS: 113 15:44:47 -290.467461 0.009976 BFGS: 114 15:44:47 -290.467511 0.009166 BFGS: 115 15:44:47 -290.467562 0.007793 BFGS: 116 15:44:47 -290.467589 0.006734 BFGS: 117 15:44:47 -290.467600 0.006341 BFGS: 118 15:44:47 -290.467610 0.006185 BFGS: 119 15:44:47 -290.467630 0.006091 BFGS: 120 15:44:47 -290.467659 0.006113 BFGS: 121 15:44:47 -290.467695 0.006250 BFGS: 122 15:44:48 -290.467732 0.006387 BFGS: 123 15:44:48 -290.467781 0.006599 BFGS: 124 15:44:48 -290.467869 0.007230 BFGS: 125 15:44:48 -290.468022 0.006962 BFGS: 126 15:44:48 -290.468207 0.004929 BFGS: 127 15:44:48 -290.468328 0.001939 BFGS: 128 15:44:48 -290.468356 0.000622 BFGS: 129 15:44:48 -290.468357 0.000113 BFGS: 130 15:44:48 -290.468357 0.000012 BFGS: 131 15:44:48 -290.468357 0.000001 BFGS: 132 15:44:48 -290.468357 0.000000 BFGS: 133 15:44:48 -290.468357 0.000000 BFGS: 134 15:44:48 -290.468357 0.000000 Minimization converged after 134 steps. Maximum force component: 5.3945100310953254e-09 eV/Angstrom Maximum stress component: 1.5001917102966276e-10 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 6.16297582e-33] [6.66666667e-01 3.33333333e-01 3.33333333e-01] [3.33333333e-01 6.66666667e-01 6.66666667e-01] [8.78014308e-01 6.33924882e-02 6.69069641e-01] [9.36607512e-01 8.14621820e-01 6.69069641e-01] [1.85378180e-01 1.21985692e-01 6.69069641e-01] [5.44680975e-01 3.96725822e-01 2.40297472e-03] [6.03274178e-01 1.47955153e-01 2.40297472e-03] [8.52044847e-01 4.55319025e-01 2.40297472e-03] [2.11347642e-01 7.30059155e-01 3.35736308e-01] [2.69940845e-01 4.81288487e-01 3.35736308e-01] [5.18711513e-01 7.88652358e-01 3.35736308e-01] [1.21985692e-01 9.36607512e-01 3.30930359e-01] [6.33924882e-02 1.85378180e-01 3.30930359e-01] [8.14621820e-01 8.78014308e-01 3.30930359e-01] [7.88652358e-01 2.69940845e-01 6.64263692e-01] [7.30059155e-01 5.18711513e-01 6.64263692e-01] [4.81288487e-01 2.11347642e-01 6.64263692e-01] [4.55319025e-01 6.03274178e-01 9.97597025e-01] [3.96725822e-01 8.52044847e-01 9.97597025e-01] [1.47955153e-01 5.44680975e-01 9.97597025e-01] [5.91267679e-01 5.63864891e-01 7.72878851e-01] [4.36135109e-01 2.74027876e-02 7.72878851e-01] [9.72597212e-01 4.08732321e-01 7.72878851e-01] [2.57934345e-01 8.97198224e-01 1.06212185e-01] [1.02801776e-01 3.60736121e-01 1.06212185e-01] [6.39263879e-01 7.42065655e-01 1.06212185e-01] [9.24601012e-01 2.30531558e-01 4.39545518e-01] [7.69468442e-01 6.94069454e-01 4.39545518e-01] [3.05930546e-01 7.53989881e-02 4.39545518e-01] [4.08732321e-01 4.36135109e-01 2.27121149e-01] [5.63864891e-01 9.72597212e-01 2.27121149e-01] [2.74027876e-02 5.91267679e-01 2.27121149e-01] [7.53989881e-02 7.69468442e-01 5.60454482e-01] [2.30531558e-01 3.05930546e-01 5.60454482e-01] [6.94069454e-01 9.24601012e-01 5.60454482e-01] [7.42065655e-01 1.02801776e-01 8.93787815e-01] [8.97198224e-01 6.39263879e-01 8.93787815e-01] [3.60736121e-01 2.57934345e-01 8.93787815e-01] [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] [8.76943481e-01 6.09898924e-02 1.64198049e-01] [9.39010108e-01 8.15953588e-01 1.64198049e-01] [1.84046412e-01 1.23056519e-01 1.64198049e-01] [5.43610147e-01 3.94323226e-01 4.97531382e-01] [6.05676774e-01 1.49286922e-01 4.97531382e-01] [8.50713078e-01 4.56389853e-01 4.97531382e-01] [2.10276814e-01 7.27656559e-01 8.30864715e-01] [2.72343441e-01 4.82620255e-01 8.30864715e-01] [5.17379745e-01 7.89723186e-01 8.30864715e-01] [1.23056519e-01 9.39010108e-01 8.35801951e-01] [6.09898924e-02 1.84046412e-01 8.35801951e-01] [8.15953588e-01 8.76943481e-01 8.35801951e-01] [7.89723186e-01 2.72343441e-01 1.69135285e-01] [7.27656559e-01 5.17379745e-01 1.69135285e-01] [4.82620255e-01 2.10276814e-01 1.69135285e-01] [4.56389853e-01 6.05676774e-01 5.02468618e-01] [3.94323226e-01 8.50713078e-01 5.02468618e-01] [1.49286922e-01 5.43610147e-01 5.02468618e-01] [5.93567289e-01 5.68162752e-01 2.82183101e-01] [4.31837248e-01 2.54045371e-02 2.82183101e-01] [9.74595463e-01 4.06432711e-01 2.82183101e-01] [2.60233956e-01 9.01496086e-01 6.15516435e-01] [9.85039143e-02 3.58737870e-01 6.15516435e-01] [6.41262130e-01 7.39766044e-01 6.15516435e-01] [9.26900623e-01 2.34829419e-01 9.48849768e-01] [7.65170581e-01 6.92071204e-01 9.48849768e-01] [3.07928796e-01 7.30993772e-02 9.48849768e-01] [4.06432711e-01 4.31837248e-01 7.17816899e-01] [5.68162752e-01 9.74595463e-01 7.17816899e-01] [2.54045371e-02 5.93567289e-01 7.17816899e-01] [7.30993772e-02 7.65170581e-01 5.11502321e-02] [2.34829419e-01 3.07928796e-01 5.11502321e-02] [6.92071204e-01 9.26900623e-01 5.11502321e-02] [7.39766044e-01 9.85039143e-02 3.84483565e-01] [9.01496086e-01 6.41262130e-01 3.84483565e-01] [3.58737870e-01 2.60233956e-01 3.84483565e-01]] cellpar = Cell([[16.180861356775548, -1.7434798036945155e-13, -5.3195825310501225e-31], [-8.090430678387623, 14.01303699008164, 4.801959747916995e-31], [7.404206749524268e-30, 8.198972268885469e-32, 5.537034861041772]]) forces = [[-2.65926020e-31 4.60597377e-31 1.57836596e-62] [ 6.86975550e-31 -8.82811639e-31 1.21331954e-31] [-1.77284013e-31 3.07064918e-31 1.05224398e-62] [-2.53304048e-09 2.21564019e-09 4.96783359e-09] [-6.52280451e-10 -3.30149750e-09 4.96783359e-09] [ 3.18532093e-09 1.08585731e-09 4.96783359e-09] [-2.53304048e-09 2.21564019e-09 4.96783359e-09] [-6.52280451e-10 -3.30149750e-09 4.96783359e-09] [ 3.18532093e-09 1.08585731e-09 4.96783359e-09] [-2.53304048e-09 2.21564019e-09 4.96783359e-09] [-6.52280451e-10 -3.30149750e-09 4.96783359e-09] [ 3.18532093e-09 1.08585731e-09 4.96783359e-09] [ 2.53304048e-09 -2.21564019e-09 -4.96783359e-09] [ 6.52280451e-10 3.30149750e-09 -4.96783359e-09] [-3.18532093e-09 -1.08585731e-09 -4.96783359e-09] [ 2.53304048e-09 -2.21564019e-09 -4.96783359e-09] [ 6.52280451e-10 3.30149750e-09 -4.96783359e-09] [-3.18532093e-09 -1.08585731e-09 -4.96783359e-09] [ 2.53304048e-09 -2.21564019e-09 -4.96783359e-09] [ 6.52280451e-10 3.30149750e-09 -4.96783359e-09] [-3.18532093e-09 -1.08585731e-09 -4.96783359e-09] [ 2.55275557e-09 2.95990979e-09 3.11026245e-09] [-3.83973486e-09 7.30796280e-10 3.11026245e-09] [ 1.28697929e-09 -3.69070607e-09 3.11026245e-09] [ 2.55275557e-09 2.95990979e-09 3.11026245e-09] [-3.83973486e-09 7.30796280e-10 3.11026245e-09] [ 1.28697929e-09 -3.69070607e-09 3.11026245e-09] [ 2.55275557e-09 2.95990979e-09 3.11026245e-09] [-3.83973486e-09 7.30796280e-10 3.11026245e-09] [ 1.28697929e-09 -3.69070607e-09 3.11026245e-09] [-2.55275557e-09 -2.95990979e-09 -3.11026245e-09] [ 3.83973486e-09 -7.30796280e-10 -3.11026245e-09] [-1.28697929e-09 3.69070607e-09 -3.11026245e-09] [-2.55275557e-09 -2.95990979e-09 -3.11026245e-09] [ 3.83973486e-09 -7.30796280e-10 -3.11026245e-09] [-1.28697929e-09 3.69070607e-09 -3.11026245e-09] [-2.55275557e-09 -2.95990979e-09 -3.11026245e-09] [ 3.83973486e-09 -7.30796280e-10 -3.11026245e-09] [-1.28697929e-09 3.69070607e-09 -3.11026245e-09] [-8.86420065e-32 4.60597377e-31 1.21331954e-31] [-8.86420065e-32 4.60597377e-31 -1.21331954e-31] [-3.54568026e-31 6.14129836e-31 1.21331954e-31] [-9.18507073e-11 7.38775772e-10 -6.81942052e-10] [-5.93873233e-10 -4.48932932e-10 -6.81942052e-10] [ 6.85723940e-10 -2.89842840e-10 -6.81942052e-10] [-9.18507073e-11 7.38775772e-10 -6.81942052e-10] [-5.93873233e-10 -4.48932932e-10 -6.81942052e-10] [ 6.85723940e-10 -2.89842840e-10 -6.81942052e-10] [-9.18507073e-11 7.38775772e-10 -6.81942052e-10] [-5.93873233e-10 -4.48932932e-10 -6.81942052e-10] [ 6.85723940e-10 -2.89842840e-10 -6.81942052e-10] [ 9.18507073e-11 -7.38775772e-10 6.81942052e-10] [ 5.93873233e-10 4.48932932e-10 6.81942052e-10] [-6.85723940e-10 2.89842840e-10 6.81942052e-10] [ 9.18507073e-11 -7.38775772e-10 6.81942052e-10] [ 5.93873233e-10 4.48932932e-10 6.81942052e-10] [-6.85723940e-10 2.89842840e-10 6.81942052e-10] [ 9.18507073e-11 -7.38775772e-10 6.81942052e-10] [ 5.93873233e-10 4.48932932e-10 6.81942052e-10] [-6.85723940e-10 2.89842840e-10 6.81942052e-10] [ 5.39451003e-09 3.27213706e-10 -2.11303029e-09] [-2.98063040e-09 4.50817587e-09 -2.11303029e-09] [-2.41387963e-09 -4.83538958e-09 -2.11303029e-09] [ 5.39451003e-09 3.27213706e-10 -2.11303029e-09] [-2.98063040e-09 4.50817587e-09 -2.11303029e-09] [-2.41387963e-09 -4.83538958e-09 -2.11303029e-09] [ 5.39451003e-09 3.27213706e-10 -2.11303029e-09] [-2.98063040e-09 4.50817587e-09 -2.11303029e-09] [-2.41387963e-09 -4.83538958e-09 -2.11303029e-09] [-5.39451003e-09 -3.27213706e-10 2.11303029e-09] [ 2.98063040e-09 -4.50817587e-09 2.11303029e-09] [ 2.41387963e-09 4.83538958e-09 2.11303029e-09] [-5.39451003e-09 -3.27213706e-10 2.11303029e-09] [ 2.98063040e-09 -4.50817587e-09 2.11303029e-09] [ 2.41387963e-09 4.83538958e-09 2.11303029e-09] [-5.39451003e-09 -3.27213706e-10 2.11303029e-09] [ 2.98063040e-09 -4.50817587e-09 2.11303029e-09] [ 2.41387963e-09 4.83538958e-09 2.11303029e-09]] stress = [-1.25179135e-10 -1.25179135e-10 1.50019171e-10 4.62072661e-41 1.88482427e-40 -5.13547878e-27] energy per atom = -3.723953301073748 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0