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 16:04:49 -261.443061 1.3212 BFGS: 1 16:04:49 -261.798983 1.3094 BFGS: 2 16:04:49 -262.685301 1.2786 BFGS: 3 16:04:49 -263.513061 1.2479 BFGS: 4 16:04:49 -264.290756 1.2172 BFGS: 5 16:04:49 -265.018591 1.1863 BFGS: 6 16:04:49 -265.691089 1.1555 BFGS: 7 16:04:49 -266.301498 1.1247 BFGS: 8 16:04:49 -266.845349 1.0932 BFGS: 9 16:04:49 -267.319340 1.0610 BFGS: 10 16:04:49 -267.725225 1.0285 BFGS: 11 16:04:49 -268.068721 0.9974 BFGS: 12 16:04:49 -268.359468 0.9701 BFGS: 13 16:04:50 -268.609465 0.9468 BFGS: 14 16:04:50 -268.829543 0.9261 BFGS: 15 16:04:50 -269.028338 0.9057 BFGS: 16 16:04:50 -269.212090 0.8844 BFGS: 17 16:04:50 -269.385814 0.8622 BFGS: 18 16:04:50 -269.552398 0.8392 BFGS: 19 16:04:50 -269.713698 0.8160 BFGS: 20 16:04:50 -269.870485 0.7927 BFGS: 21 16:04:50 -270.022991 0.7695 BFGS: 22 16:04:50 -270.171391 0.7465 BFGS: 23 16:04:50 -270.315401 0.7240 BFGS: 24 16:04:50 -270.455418 0.7018 BFGS: 25 16:04:50 -270.591654 0.6800 BFGS: 26 16:04:50 -270.724571 0.6587 BFGS: 27 16:04:50 -270.854295 0.6379 BFGS: 28 16:04:50 -270.981351 0.6177 BFGS: 29 16:04:50 -271.106140 0.5980 BFGS: 30 16:04:50 -271.229037 0.5789 BFGS: 31 16:04:50 -271.350382 0.5603 BFGS: 32 16:04:50 -271.470470 0.5423 BFGS: 33 16:04:50 -271.589551 0.5250 BFGS: 34 16:04:50 -271.707832 0.5081 BFGS: 35 16:04:50 -271.825473 0.4919 BFGS: 36 16:04:50 -271.942596 0.4761 BFGS: 37 16:04:50 -272.059281 0.4608 BFGS: 38 16:04:50 -272.175716 0.4458 BFGS: 39 16:04:50 -272.291639 0.4312 BFGS: 40 16:04:50 -272.407181 0.4170 BFGS: 41 16:04:50 -272.522295 0.4030 BFGS: 42 16:04:50 -272.636934 0.3892 BFGS: 43 16:04:50 -272.751036 0.3756 BFGS: 44 16:04:50 -272.864528 0.3620 BFGS: 45 16:04:50 -272.977333 0.3581 BFGS: 46 16:04:50 -273.089799 0.3542 BFGS: 47 16:04:50 -273.200960 0.3555 BFGS: 48 16:04:50 -273.311202 0.3591 BFGS: 49 16:04:50 -273.420443 0.3622 BFGS: 50 16:04:50 -273.528600 0.3648 BFGS: 51 16:04:50 -273.635591 0.3669 BFGS: 52 16:04:50 -273.741470 0.3685 BFGS: 53 16:04:50 -273.845912 0.3695 BFGS: 54 16:04:50 -273.948946 0.3701 BFGS: 55 16:04:50 -274.050490 0.3701 BFGS: 56 16:04:50 -274.150609 0.3696 BFGS: 57 16:04:50 -274.248942 0.3686 BFGS: 58 16:04:50 -274.345553 0.3672 BFGS: 59 16:04:50 -274.440531 0.3652 BFGS: 60 16:04:50 -274.533513 0.3628 BFGS: 61 16:04:50 -274.624581 0.3599 BFGS: 62 16:04:51 -274.713834 0.3566 BFGS: 63 16:04:51 -274.801007 0.3528 BFGS: 64 16:04:51 -274.886086 0.3486 BFGS: 65 16:04:51 -274.969275 0.3439 BFGS: 66 16:04:51 -275.050776 0.3389 BFGS: 67 16:04:51 -275.130553 0.3334 BFGS: 68 16:04:51 -275.208550 0.3273 BFGS: 69 16:04:51 -275.284435 0.3207 BFGS: 70 16:04:51 -275.357755 0.3347 BFGS: 71 16:04:51 -275.428478 0.3532 BFGS: 72 16:04:51 -275.497404 0.3713 BFGS: 73 16:04:51 -275.565951 0.3885 BFGS: 74 16:04:51 -275.635695 0.4032 BFGS: 75 16:04:51 -275.707993 0.4127 BFGS: 76 16:04:51 -275.783554 0.4140 BFGS: 77 16:04:51 -275.864130 0.4023 BFGS: 78 16:04:51 -275.938530 0.3873 BFGS: 79 16:04:51 -276.018102 0.3733 BFGS: 80 16:04:51 -276.091915 0.3609 BFGS: 81 16:04:51 -276.161726 0.3486 BFGS: 82 16:04:51 -276.227282 0.3356 BFGS: 83 16:04:51 -276.287575 0.3206 BFGS: 84 16:04:51 -276.342065 0.3032 BFGS: 85 16:04:51 -276.390738 0.2837 BFGS: 86 16:04:51 -276.433859 0.2623 BFGS: 87 16:04:51 -276.472891 0.2401 BFGS: 88 16:04:51 -276.510204 0.2185 BFGS: 89 16:04:51 -276.549914 0.2000 BFGS: 90 16:04:51 -276.590215 0.1934 BFGS: 91 16:04:51 -276.630053 0.1986 BFGS: 92 16:04:51 -276.660026 0.2077 BFGS: 93 16:04:51 -276.679044 0.2113 BFGS: 94 16:04:51 -276.693546 0.2060 BFGS: 95 16:04:51 -276.707534 0.1914 BFGS: 96 16:04:51 -276.719529 0.1759 BFGS: 97 16:04:51 -276.732412 0.1609 BFGS: 98 16:04:51 -276.746501 0.1469 BFGS: 99 16:04:51 -276.761482 0.1341 BFGS: 100 16:04:51 -276.776845 0.1226 BFGS: 101 16:04:51 -276.792046 0.1121 BFGS: 102 16:04:51 -276.806668 0.1045 BFGS: 103 16:04:51 -276.820586 0.1026 BFGS: 104 16:04:51 -276.834047 0.0982 BFGS: 105 16:04:51 -276.847472 0.0963 BFGS: 106 16:04:51 -276.860932 0.0986 BFGS: 107 16:04:51 -276.873711 0.1038 BFGS: 108 16:04:52 -276.884673 0.1132 BFGS: 109 16:04:52 -276.891636 0.1202 BFGS: 110 16:04:52 -276.898860 0.1274 BFGS: 111 16:04:52 -276.903856 0.1307 BFGS: 112 16:04:52 -276.909280 0.1313 BFGS: 113 16:04:52 -276.915238 0.1289 BFGS: 114 16:04:52 -276.921120 0.1234 BFGS: 115 16:04:52 -276.925668 0.1159 BFGS: 116 16:04:52 -276.929775 0.1062 BFGS: 117 16:04:52 -276.934323 0.0949 BFGS: 118 16:04:52 -276.939693 0.0834 BFGS: 119 16:04:52 -276.945608 0.0732 BFGS: 120 16:04:52 -276.951512 0.0650 BFGS: 121 16:04:52 -276.956524 0.0597 BFGS: 122 16:04:52 -276.958547 0.0614 BFGS: 123 16:04:52 -276.960933 0.0665 BFGS: 124 16:04:52 -276.962852 0.0701 BFGS: 125 16:04:52 -276.965097 0.0702 BFGS: 126 16:04:52 -276.966857 0.0647 BFGS: 127 16:04:52 -276.967888 0.0572 BFGS: 128 16:04:52 -276.968525 0.0518 BFGS: 129 16:04:52 -276.969418 0.0461 BFGS: 130 16:04:52 -276.970842 0.0402 BFGS: 131 16:04:52 -276.972584 0.0368 BFGS: 132 16:04:52 -276.973888 0.0385 BFGS: 133 16:04:52 -276.974484 0.0420 BFGS: 134 16:04:52 -276.974878 0.0442 BFGS: 135 16:04:52 -276.975521 0.0453 BFGS: 136 16:04:52 -276.976318 0.0432 BFGS: 137 16:04:52 -276.977030 0.0379 BFGS: 138 16:04:52 -276.977536 0.0323 BFGS: 139 16:04:52 -276.978088 0.0267 BFGS: 140 16:04:52 -276.978996 0.0210 BFGS: 141 16:04:52 -276.980365 0.0199 BFGS: 142 16:04:52 -276.981807 0.0202 BFGS: 143 16:04:52 -276.982773 0.0197 BFGS: 144 16:04:52 -276.983333 0.0165 BFGS: 145 16:04:52 -276.983835 0.0139 BFGS: 146 16:04:52 -276.984291 0.0081 BFGS: 147 16:04:52 -276.984498 0.0033 BFGS: 148 16:04:52 -276.984537 0.0021 BFGS: 149 16:04:53 -276.984543 0.0017 BFGS: 150 16:04:53 -276.984548 0.0015 BFGS: 151 16:04:53 -276.984554 0.0012 BFGS: 152 16:04:53 -276.984558 0.0006 BFGS: 153 16:04:53 -276.984559 0.0002 BFGS: 154 16:04:53 -276.984559 0.0000 BFGS: 155 16:04:53 -276.984559 0.0000 BFGS: 156 16:04:53 -276.984559 0.0000 BFGS: 157 16:04:53 -276.984559 0.0000 BFGS: 158 16:04:53 -276.984559 0.0000 BFGS: 159 16:04:53 -276.984559 0.0000 BFGS: 160 16:04:53 -276.984559 0.0000 Minimization converged after 160 steps. Maximum force component: 4.157897473109071e-09 eV/Angstrom Maximum stress component: 1.0196172408184903e-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 1.84039993e-32 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([[16.061403778310424, 8.85858898818076e-13, -3.6332457750898468e-31], [-8.03070188915598, 13.909583692455756, 4.205264475220719e-31], [7.408104938017589e-30, 9.075130872395548e-32, 5.564756448975909]]) forces = [[ 4.39937970e-32 -7.61994915e-32 -2.30372829e-63] [-4.39937970e-32 7.61994915e-32 2.30372829e-63] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-2.14228785e-10 -8.90984908e-11 3.55125385e-09] [ 1.84275949e-10 -1.40978324e-10 3.55125385e-09] [ 2.99528359e-11 2.30076815e-10 3.55125385e-09] [-2.14228785e-10 -8.90984908e-11 3.55125385e-09] [ 1.84275949e-10 -1.40978324e-10 3.55125385e-09] [ 2.99528359e-11 2.30076815e-10 3.55125385e-09] [-2.14228785e-10 -8.90984908e-11 3.55125385e-09] [ 1.84275949e-10 -1.40978324e-10 3.55125385e-09] [ 2.99528359e-11 2.30076815e-10 3.55125385e-09] [ 2.14228785e-10 8.90984908e-11 -3.55125385e-09] [-1.84275949e-10 1.40978324e-10 -3.55125385e-09] [-2.99528359e-11 -2.30076815e-10 -3.55125385e-09] [ 2.14228785e-10 8.90984908e-11 -3.55125385e-09] [-1.84275949e-10 1.40978324e-10 -3.55125385e-09] [-2.99528359e-11 -2.30076815e-10 -3.55125385e-09] [ 2.14228785e-10 8.90984908e-11 -3.55125385e-09] [-1.84275949e-10 1.40978324e-10 -3.55125385e-09] [-2.99528359e-11 -2.30076815e-10 -3.55125385e-09] [-4.44474542e-10 5.82478578e-10 1.54554483e-09] [-2.82203975e-10 -6.76165534e-10 1.54554483e-09] [ 7.26678517e-10 9.36869560e-11 1.54554483e-09] [-4.44474542e-10 5.82478578e-10 1.54554483e-09] [-2.82203975e-10 -6.76165534e-10 1.54554483e-09] [ 7.26678517e-10 9.36869560e-11 1.54554483e-09] [-4.44474542e-10 5.82478578e-10 1.54554483e-09] [-2.82203975e-10 -6.76165534e-10 1.54554483e-09] [ 7.26678517e-10 9.36869560e-11 1.54554483e-09] [ 4.44474542e-10 -5.82478578e-10 -1.54554483e-09] [ 2.82203975e-10 6.76165534e-10 -1.54554483e-09] [-7.26678517e-10 -9.36869560e-11 -1.54554483e-09] [ 4.44474542e-10 -5.82478578e-10 -1.54554483e-09] [ 2.82203975e-10 6.76165534e-10 -1.54554483e-09] [-7.26678517e-10 -9.36869560e-11 -1.54554483e-09] [ 4.44474542e-10 -5.82478578e-10 -1.54554483e-09] [ 2.82203975e-10 6.76165534e-10 -1.54554483e-09] [-7.26678517e-10 -9.36869560e-11 -1.54554483e-09] [-2.19968985e-31 2.28598475e-31 3.04848528e-32] [-2.63962782e-31 -1.52398983e-31 -6.09697057e-32] [-5.27925563e-31 3.04797966e-31 6.09697057e-32] [ 6.64949180e-10 -1.29560409e-09 -4.15789747e-09] [ 7.89551465e-10 1.22366493e-09 -4.15789747e-09] [-1.45450065e-09 7.19391624e-11 -4.15789747e-09] [ 6.64949180e-10 -1.29560409e-09 -4.15789747e-09] [ 7.89551465e-10 1.22366493e-09 -4.15789747e-09] [-1.45450065e-09 7.19391624e-11 -4.15789747e-09] [ 6.64949180e-10 -1.29560409e-09 -4.15789747e-09] [ 7.89551465e-10 1.22366493e-09 -4.15789747e-09] [-1.45450065e-09 7.19391624e-11 -4.15789747e-09] [-6.64949180e-10 1.29560409e-09 4.15789747e-09] [-7.89551465e-10 -1.22366493e-09 4.15789747e-09] [ 1.45450065e-09 -7.19391624e-11 4.15789747e-09] [-6.64949180e-10 1.29560409e-09 4.15789747e-09] [-7.89551465e-10 -1.22366493e-09 4.15789747e-09] [ 1.45450065e-09 -7.19391624e-11 4.15789747e-09] [-6.64949180e-10 1.29560409e-09 4.15789747e-09] [-7.89551465e-10 -1.22366493e-09 4.15789747e-09] [ 1.45450065e-09 -7.19391624e-11 4.15789747e-09] [ 2.77839040e-09 -1.63237845e-10 -2.13679607e-09] [-1.24782708e-09 2.48777559e-09 -2.13679607e-09] [-1.53056332e-09 -2.32453774e-09 -2.13679607e-09] [ 2.77839040e-09 -1.63237845e-10 -2.13679607e-09] [-1.24782708e-09 2.48777559e-09 -2.13679607e-09] [-1.53056332e-09 -2.32453774e-09 -2.13679607e-09] [ 2.77839040e-09 -1.63237845e-10 -2.13679607e-09] [-1.24782708e-09 2.48777559e-09 -2.13679607e-09] [-1.53056332e-09 -2.32453774e-09 -2.13679607e-09] [-2.77839040e-09 1.63237845e-10 2.13679607e-09] [ 1.24782708e-09 -2.48777559e-09 2.13679607e-09] [ 1.53056332e-09 2.32453774e-09 2.13679607e-09] [-2.77839040e-09 1.63237845e-10 2.13679607e-09] [ 1.24782708e-09 -2.48777559e-09 2.13679607e-09] [ 1.53056332e-09 2.32453774e-09 2.13679607e-09] [-2.77839040e-09 1.63237845e-10 2.13679607e-09] [ 1.24782708e-09 -2.48777559e-09 2.13679607e-09] [ 1.53056332e-09 2.32453774e-09 2.13679607e-09]] stress = [ 1.01961724e-10 1.01961724e-10 9.75482237e-11 1.13239422e-33 -1.21975652e-40 -2.12488327e-26] energy per atom = -3.5510840899790583 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0