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: EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_AlAgAuCuNiPdPt__MO_115316750986_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 13:19:01 -261.443061 1.321224 BFGS: 1 13:19:02 -261.798983 1.309433 BFGS: 2 13:19:02 -262.685301 1.278575 BFGS: 3 13:19:03 -263.513061 1.247901 BFGS: 4 13:19:03 -264.290756 1.217204 BFGS: 5 13:19:04 -265.018591 1.186333 BFGS: 6 13:19:04 -265.691089 1.155544 BFGS: 7 13:19:05 -266.301498 1.124724 BFGS: 8 13:19:05 -266.845349 1.093151 BFGS: 9 13:19:05 -267.319340 1.060964 BFGS: 10 13:19:06 -267.725225 1.028464 BFGS: 11 13:19:06 -268.068721 0.997442 BFGS: 12 13:19:06 -268.359468 0.970071 BFGS: 13 13:19:06 -268.609465 0.946848 BFGS: 14 13:19:06 -268.829543 0.926129 BFGS: 15 13:19:07 -269.028338 0.905662 BFGS: 16 13:19:07 -269.212090 0.884424 BFGS: 17 13:19:07 -269.385814 0.862154 BFGS: 18 13:19:07 -269.552398 0.839232 BFGS: 19 13:19:08 -269.713698 0.815972 BFGS: 20 13:19:08 -269.870485 0.792653 BFGS: 21 13:19:08 -270.022991 0.769469 BFGS: 22 13:19:08 -270.171391 0.746508 BFGS: 23 13:19:09 -270.315401 0.724043 BFGS: 24 13:19:09 -270.455418 0.701806 BFGS: 25 13:19:09 -270.591654 0.680035 BFGS: 26 13:19:09 -270.724571 0.658699 BFGS: 27 13:19:09 -270.854295 0.637922 BFGS: 28 13:19:10 -270.981351 0.617677 BFGS: 29 13:19:10 -271.106140 0.597984 BFGS: 30 13:19:10 -271.229037 0.578859 BFGS: 31 13:19:10 -271.350382 0.560313 BFGS: 32 13:19:10 -271.470470 0.542350 BFGS: 33 13:19:11 -271.589551 0.524964 BFGS: 34 13:19:11 -271.707832 0.508140 BFGS: 35 13:19:11 -271.825473 0.491854 BFGS: 36 13:19:11 -271.942596 0.476074 BFGS: 37 13:19:11 -272.059281 0.460756 BFGS: 38 13:19:12 -272.175716 0.445762 BFGS: 39 13:19:12 -272.291639 0.431213 BFGS: 40 13:19:13 -272.407181 0.416968 BFGS: 41 13:19:14 -272.522295 0.402980 BFGS: 42 13:19:14 -272.636934 0.389192 BFGS: 43 13:19:15 -272.751036 0.375554 BFGS: 44 13:19:15 -272.864528 0.362022 BFGS: 45 13:19:15 -272.977333 0.358094 BFGS: 46 13:19:15 -273.089799 0.354214 BFGS: 47 13:19:16 -273.200960 0.355454 BFGS: 48 13:19:16 -273.311202 0.359104 BFGS: 49 13:19:16 -273.420443 0.362223 BFGS: 50 13:19:16 -273.528600 0.364821 BFGS: 51 13:19:17 -273.635591 0.366901 BFGS: 52 13:19:17 -273.741470 0.368467 BFGS: 53 13:19:17 -273.845912 0.369521 BFGS: 54 13:19:17 -273.948946 0.370063 BFGS: 55 13:19:18 -274.050490 0.370094 BFGS: 56 13:19:18 -274.150609 0.369615 BFGS: 57 13:19:19 -274.248942 0.368644 BFGS: 58 13:19:19 -274.345553 0.367176 BFGS: 59 13:19:19 -274.440531 0.365219 BFGS: 60 13:19:19 -274.533513 0.362803 BFGS: 61 13:19:20 -274.624581 0.359920 BFGS: 62 13:19:20 -274.713834 0.356592 BFGS: 63 13:19:21 -274.801007 0.352831 BFGS: 64 13:19:21 -274.886086 0.348640 BFGS: 65 13:19:22 -274.969275 0.343946 BFGS: 66 13:19:22 -275.050776 0.338892 BFGS: 67 13:19:23 -275.130553 0.333371 BFGS: 68 13:19:24 -275.208550 0.327344 BFGS: 69 13:19:25 -275.284435 0.320703 BFGS: 70 13:19:25 -275.357755 0.334705 BFGS: 71 13:19:26 -275.428478 0.353196 BFGS: 72 13:19:26 -275.497404 0.371275 BFGS: 73 13:19:26 -275.565951 0.388462 BFGS: 74 13:19:27 -275.635695 0.403174 BFGS: 75 13:19:27 -275.707993 0.412718 BFGS: 76 13:19:28 -275.783554 0.414043 BFGS: 77 13:19:28 -275.864130 0.402337 BFGS: 78 13:19:29 -275.938530 0.387326 BFGS: 79 13:19:29 -276.018102 0.373266 BFGS: 80 13:19:29 -276.091915 0.360861 BFGS: 81 13:19:29 -276.161726 0.348622 BFGS: 82 13:19:29 -276.227282 0.335562 BFGS: 83 13:19:29 -276.287575 0.320581 BFGS: 84 13:19:30 -276.342065 0.303219 BFGS: 85 13:19:30 -276.390738 0.283652 BFGS: 86 13:19:31 -276.433859 0.262266 BFGS: 87 13:19:31 -276.472891 0.240076 BFGS: 88 13:19:31 -276.510204 0.218477 BFGS: 89 13:19:32 -276.549914 0.199996 BFGS: 90 13:19:32 -276.590215 0.193403 BFGS: 91 13:19:32 -276.630053 0.198641 BFGS: 92 13:19:33 -276.660026 0.207749 BFGS: 93 13:19:33 -276.679044 0.211274 BFGS: 94 13:19:34 -276.693546 0.205984 BFGS: 95 13:19:34 -276.707534 0.191404 BFGS: 96 13:19:34 -276.719529 0.175892 BFGS: 97 13:19:34 -276.732412 0.160869 BFGS: 98 13:19:34 -276.746501 0.146886 BFGS: 99 13:19:35 -276.761482 0.134128 BFGS: 100 13:19:35 -276.776845 0.122576 BFGS: 101 13:19:35 -276.792046 0.112062 BFGS: 102 13:19:35 -276.806668 0.104498 BFGS: 103 13:19:36 -276.820586 0.102612 BFGS: 104 13:19:36 -276.834047 0.098156 BFGS: 105 13:19:36 -276.847472 0.096330 BFGS: 106 13:19:36 -276.860932 0.098648 BFGS: 107 13:19:36 -276.873711 0.103824 BFGS: 108 13:19:36 -276.884673 0.113208 BFGS: 109 13:19:36 -276.891636 0.120232 BFGS: 110 13:19:36 -276.898860 0.127428 BFGS: 111 13:19:36 -276.903856 0.130676 BFGS: 112 13:19:36 -276.909280 0.131324 BFGS: 113 13:19:36 -276.915238 0.128913 BFGS: 114 13:19:37 -276.921120 0.123379 BFGS: 115 13:19:37 -276.925668 0.115917 BFGS: 116 13:19:37 -276.929775 0.106226 BFGS: 117 13:19:37 -276.934323 0.094858 BFGS: 118 13:19:37 -276.939693 0.083362 BFGS: 119 13:19:37 -276.945608 0.073174 BFGS: 120 13:19:37 -276.951512 0.065031 BFGS: 121 13:19:37 -276.956524 0.059744 BFGS: 122 13:19:37 -276.958547 0.061446 BFGS: 123 13:19:37 -276.960933 0.066550 BFGS: 124 13:19:37 -276.962852 0.070082 BFGS: 125 13:19:37 -276.965097 0.070184 BFGS: 126 13:19:38 -276.966857 0.064669 BFGS: 127 13:19:38 -276.967888 0.057182 BFGS: 128 13:19:38 -276.968525 0.051814 BFGS: 129 13:19:38 -276.969418 0.046149 BFGS: 130 13:19:38 -276.970842 0.040231 BFGS: 131 13:19:38 -276.972584 0.036803 BFGS: 132 13:19:38 -276.973888 0.038452 BFGS: 133 13:19:38 -276.974484 0.042035 BFGS: 134 13:19:38 -276.974878 0.044179 BFGS: 135 13:19:38 -276.975521 0.045273 BFGS: 136 13:19:38 -276.976318 0.043217 BFGS: 137 13:19:38 -276.977030 0.037912 BFGS: 138 13:19:39 -276.977536 0.032304 BFGS: 139 13:19:39 -276.978088 0.026653 BFGS: 140 13:19:39 -276.978996 0.020984 BFGS: 141 13:19:39 -276.980365 0.019936 BFGS: 142 13:19:39 -276.981807 0.020226 BFGS: 143 13:19:39 -276.982773 0.019748 BFGS: 144 13:19:39 -276.983333 0.016506 BFGS: 145 13:19:40 -276.983835 0.013900 BFGS: 146 13:19:40 -276.984291 0.008083 BFGS: 147 13:19:40 -276.984498 0.003336 BFGS: 148 13:19:40 -276.984537 0.002067 BFGS: 149 13:19:40 -276.984543 0.001742 BFGS: 150 13:19:41 -276.984548 0.001530 BFGS: 151 13:19:41 -276.984554 0.001152 BFGS: 152 13:19:41 -276.984558 0.000591 BFGS: 153 13:19:41 -276.984559 0.000161 BFGS: 154 13:19:41 -276.984559 0.000025 BFGS: 155 13:19:41 -276.984559 0.000004 BFGS: 156 13:19:41 -276.984559 0.000002 BFGS: 157 13:19:42 -276.984559 0.000000 BFGS: 158 13:19:42 -276.984559 0.000000 BFGS: 159 13:19:42 -276.984559 0.000000 BFGS: 160 13:19:42 -276.984559 0.000000 Minimization converged after 160 steps. Maximum force component: 4.157895038437472e-09 eV/Angstrom Maximum stress component: 1.0196189625818682e-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 = [[2.61859600e-32 2.04496311e-33 0.00000000e+00] [6.66666667e-01 3.33333333e-01 3.33333333e-01] [3.33333333e-01 6.66666667e-01 6.66666667e-01] [8.68194039e-01 4.77384465e-02 6.53943190e-01] [9.52261554e-01 8.20455592e-01 6.53943190e-01] [1.79544408e-01 1.31805961e-01 6.53943190e-01] [5.34860705e-01 3.81071780e-01 9.87276523e-01] [6.18928220e-01 1.53788925e-01 9.87276523e-01] [8.46211075e-01 4.65139295e-01 9.87276523e-01] [2.01527372e-01 7.14405113e-01 3.20609857e-01] [2.85594887e-01 4.87122259e-01 3.20609857e-01] [5.12877741e-01 7.98472628e-01 3.20609857e-01] [1.31805961e-01 9.52261554e-01 3.46056810e-01] [4.77384465e-02 1.79544408e-01 3.46056810e-01] [8.20455592e-01 8.68194039e-01 3.46056810e-01] [7.98472628e-01 2.85594887e-01 6.79390143e-01] [7.14405113e-01 5.12877741e-01 6.79390143e-01] [4.87122259e-01 2.01527372e-01 6.79390143e-01] [4.65139295e-01 6.18928220e-01 1.27234768e-02] [3.81071780e-01 8.46211075e-01 1.27234768e-02] [1.53788925e-01 5.34860705e-01 1.27234768e-02] [5.91492379e-01 5.66747834e-01 8.57937630e-01] [4.33252166e-01 2.47445450e-02 8.57937630e-01] [9.75255455e-01 4.08507621e-01 8.57937630e-01] [2.58159046e-01 9.00081167e-01 1.91270964e-01] [9.99188326e-02 3.58077878e-01 1.91270964e-01] [6.41922122e-01 7.41840954e-01 1.91270964e-01] [9.24825712e-01 2.33414501e-01 5.24604297e-01] [7.66585499e-01 6.91411212e-01 5.24604297e-01] [3.08588788e-01 7.51742876e-02 5.24604297e-01] [4.08507621e-01 4.33252166e-01 1.42062370e-01] [5.66747834e-01 9.75255455e-01 1.42062370e-01] [2.47445450e-02 5.91492379e-01 1.42062370e-01] [7.51742876e-02 7.66585499e-01 4.75395703e-01] [2.33414501e-01 3.08588788e-01 4.75395703e-01] [6.91411212e-01 9.24825712e-01 4.75395703e-01] [7.41840954e-01 9.99188326e-02 8.08729036e-01] [9.00081167e-01 6.41922122e-01 8.08729036e-01] [3.58077878e-01 2.58159046e-01 8.08729036e-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] [8.66219563e-01 4.54413457e-02 1.51192757e-01] [9.54558654e-01 8.20778218e-01 1.51192757e-01] [1.79221782e-01 1.33780437e-01 1.51192757e-01] [5.32886230e-01 3.78774679e-01 4.84526091e-01] [6.21225321e-01 1.54111551e-01 4.84526091e-01] [8.45888449e-01 4.67113770e-01 4.84526091e-01] [1.99552897e-01 7.12108012e-01 8.17859424e-01] [2.87891988e-01 4.87444884e-01 8.17859424e-01] [5.12555116e-01 8.00447103e-01 8.17859424e-01] [1.33780437e-01 9.54558654e-01 8.48807243e-01] [4.54413457e-02 1.79221782e-01 8.48807243e-01] [8.20778218e-01 8.66219563e-01 8.48807243e-01] [8.00447103e-01 2.87891988e-01 1.82140576e-01] [7.12108012e-01 5.12555116e-01 1.82140576e-01] [4.87444884e-01 1.99552897e-01 1.82140576e-01] [4.67113770e-01 6.21225321e-01 5.15473909e-01] [3.78774679e-01 8.45888449e-01 5.15473909e-01] [1.54111551e-01 5.32886230e-01 5.15473909e-01] [5.83663654e-01 5.58295916e-01 3.60122859e-01] [4.41704084e-01 2.53677382e-02 3.60122859e-01] [9.74632262e-01 4.16336346e-01 3.60122859e-01] [2.50330321e-01 8.91629249e-01 6.93456193e-01] [1.08370751e-01 3.58701072e-01 6.93456193e-01] [6.41298928e-01 7.49669679e-01 6.93456193e-01] [9.16996988e-01 2.24962583e-01 2.67895259e-02] [7.75037417e-01 6.92034405e-01 2.67895259e-02] [3.07965595e-01 8.30030125e-02 2.67895259e-02] [4.16336346e-01 4.41704084e-01 6.39877141e-01] [5.58295916e-01 9.74632262e-01 6.39877141e-01] [2.53677382e-02 5.83663654e-01 6.39877141e-01] [8.30030125e-02 7.75037417e-01 9.73210474e-01] [2.24962583e-01 3.07965595e-01 9.73210474e-01] [6.92034405e-01 9.16996988e-01 9.73210474e-01] [7.49669679e-01 1.08370751e-01 3.06543807e-01] [8.91629249e-01 6.41298928e-01 3.06543807e-01] [3.58701072e-01 2.50330321e-01 3.06543807e-01]] cellpar = Cell([[16.061403778310417, -2.1396849371697976e-13, -3.633348441667749e-31], [-8.030701889155017, 13.909583692456314, 4.205279851280501e-31], [7.408105528170432e-30, 9.075036989685765e-32, 5.564756448975909]]) forces = [[-1.75975188e-31 -1.52398983e-31 7.31636468e-31] [-2.19968985e-31 3.80997458e-31 1.21939411e-30] [ 3.51950376e-31 -6.09595932e-31 7.31636468e-31] [-2.14223818e-10 -8.90985266e-11 3.55125434e-09] [ 1.84273497e-10 -1.40974005e-10 3.55125434e-09] [ 2.99503217e-11 2.30072532e-10 3.55125434e-09] [-2.14223818e-10 -8.90985266e-11 3.55125434e-09] [ 1.84273497e-10 -1.40974005e-10 3.55125434e-09] [ 2.99503217e-11 2.30072532e-10 3.55125434e-09] [-2.14223818e-10 -8.90985266e-11 3.55125434e-09] [ 1.84273497e-10 -1.40974005e-10 3.55125434e-09] [ 2.99503217e-11 2.30072532e-10 3.55125434e-09] [ 2.14223818e-10 8.90985266e-11 -3.55125434e-09] [-1.84273497e-10 1.40974005e-10 -3.55125434e-09] [-2.99503217e-11 -2.30072532e-10 -3.55125434e-09] [ 2.14223818e-10 8.90985266e-11 -3.55125434e-09] [-1.84273497e-10 1.40974005e-10 -3.55125434e-09] [-2.99503217e-11 -2.30072532e-10 -3.55125434e-09] [ 2.14223818e-10 8.90985266e-11 -3.55125434e-09] [-1.84273497e-10 1.40974005e-10 -3.55125434e-09] [-2.99503217e-11 -2.30072532e-10 -3.55125434e-09] [-4.44477311e-10 5.82480134e-10 1.54553963e-09] [-2.82203938e-10 -6.76168710e-10 1.54553963e-09] [ 7.26681249e-10 9.36885754e-11 1.54553963e-09] [-4.44477311e-10 5.82480134e-10 1.54553963e-09] [-2.82203938e-10 -6.76168710e-10 1.54553963e-09] [ 7.26681249e-10 9.36885754e-11 1.54553963e-09] [-4.44477311e-10 5.82480134e-10 1.54553963e-09] [-2.82203938e-10 -6.76168710e-10 1.54553963e-09] [ 7.26681249e-10 9.36885754e-11 1.54553963e-09] [ 4.44477311e-10 -5.82480134e-10 -1.54553963e-09] [ 2.82203938e-10 6.76168710e-10 -1.54553963e-09] [-7.26681249e-10 -9.36885754e-11 -1.54553963e-09] [ 4.44477311e-10 -5.82480134e-10 -1.54553963e-09] [ 2.82203938e-10 6.76168710e-10 -1.54553963e-09] [-7.26681249e-10 -9.36885754e-11 -1.54553963e-09] [ 4.44477311e-10 -5.82480134e-10 -1.54553963e-09] [ 2.82203938e-10 6.76168710e-10 -1.54553963e-09] [-7.26681249e-10 -9.36885754e-11 -1.54553963e-09] [ 1.62332356e-61 1.98859497e-63 1.21939411e-31] [ 1.62332356e-61 1.98859497e-63 1.21939411e-31] [ 1.62332356e-61 1.98859497e-63 1.21939411e-31] [ 6.64947090e-10 -1.29559983e-09 -4.15789504e-09] [ 7.89548823e-10 1.22366099e-09 -4.15789504e-09] [-1.45449591e-09 7.19388445e-11 -4.15789504e-09] [ 6.64947090e-10 -1.29559983e-09 -4.15789504e-09] [ 7.89548823e-10 1.22366099e-09 -4.15789504e-09] [-1.45449591e-09 7.19388445e-11 -4.15789504e-09] [ 6.64947090e-10 -1.29559983e-09 -4.15789504e-09] [ 7.89548823e-10 1.22366099e-09 -4.15789504e-09] [-1.45449591e-09 7.19388445e-11 -4.15789504e-09] [-6.64947090e-10 1.29559983e-09 4.15789504e-09] [-7.89548823e-10 -1.22366099e-09 4.15789504e-09] [ 1.45449591e-09 -7.19388445e-11 4.15789504e-09] [-6.64947090e-10 1.29559983e-09 4.15789504e-09] [-7.89548823e-10 -1.22366099e-09 4.15789504e-09] [ 1.45449591e-09 -7.19388445e-11 4.15789504e-09] [-6.64947090e-10 1.29559983e-09 4.15789504e-09] [-7.89548823e-10 -1.22366099e-09 4.15789504e-09] [ 1.45449591e-09 -7.19388445e-11 4.15789504e-09] [ 2.77838162e-09 -1.63241369e-10 -2.13678601e-09] [-1.24781964e-09 2.48776975e-09 -2.13678601e-09] [-1.53056198e-09 -2.32452838e-09 -2.13678601e-09] [ 2.77838162e-09 -1.63241369e-10 -2.13678601e-09] [-1.24781964e-09 2.48776975e-09 -2.13678601e-09] [-1.53056198e-09 -2.32452838e-09 -2.13678601e-09] [ 2.77838162e-09 -1.63241369e-10 -2.13678601e-09] [-1.24781964e-09 2.48776975e-09 -2.13678601e-09] [-1.53056198e-09 -2.32452838e-09 -2.13678601e-09] [-2.77838162e-09 1.63241369e-10 2.13678601e-09] [ 1.24781964e-09 -2.48776975e-09 2.13678601e-09] [ 1.53056198e-09 2.32452838e-09 2.13678601e-09] [-2.77838162e-09 1.63241369e-10 2.13678601e-09] [ 1.24781964e-09 -2.48776975e-09 2.13678601e-09] [ 1.53056198e-09 2.32452838e-09 2.13678601e-09] [-2.77838162e-09 1.63241369e-10 2.13678601e-09] [ 1.24781964e-09 -2.48776975e-09 2.13678601e-09] [ 1.53056198e-09 2.32452838e-09 2.13678601e-09]] stress = [ 1.01961896e-10 1.01961896e-10 9.75482551e-11 3.00175880e-41 -1.21975814e-40 -3.12328043e-26] energy per atom = -3.551084089979059 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0