element(s): ['Al', 'Pd'] AFLOW prototype label: AB2_oP12_62_c_2c Parameter names: ['a', 'b/a', 'c/a', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.4893', '0.74322773', '1.4206001', '0.6990628', '0.89428418', '0.16466362', '0.93266666', '0.040548312', '0.29194873'] model name: EAM_Dynamo_ZhouJohnsonWadley_2004_CuAgAuNiPdPtAlPbFeMoTaWMgCoTiZr__MO_870117231765_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Pd', 'Pd'] representative atom coordinates = [[0.6990628 0.25 0.89428418] [0.16466362 0.25 0.93266666] [0.04054831 0.25 0.29194873]] spacegroup = 62 cell = [[5.4893, 0, 0], [0, 4.0798, 0], [0, 0, 7.7981]] ========================================= Step Time Energy fmax BFGS: 0 14:38:59 -44.258116 0.994395 BFGS: 1 14:38:59 -44.343544 0.930685 BFGS: 2 14:38:59 -44.594599 0.744238 BFGS: 3 14:38:59 -44.782710 0.629943 BFGS: 4 14:39:00 -44.922410 0.541627 BFGS: 5 14:39:00 -45.020199 0.529287 BFGS: 6 14:39:00 -45.086774 0.540049 BFGS: 7 14:39:00 -45.135041 0.519929 BFGS: 8 14:39:00 -45.179307 0.469285 BFGS: 9 14:39:00 -45.229780 0.390883 BFGS: 10 14:39:00 -45.290259 0.403280 BFGS: 11 14:39:00 -45.354178 0.481735 BFGS: 12 14:39:00 -45.406654 0.506996 BFGS: 13 14:39:00 -45.449568 0.469877 BFGS: 14 14:39:00 -45.510874 0.496526 BFGS: 15 14:39:00 -45.581769 0.482776 BFGS: 16 14:39:00 -45.647635 0.328447 BFGS: 17 14:39:00 -45.677120 0.301016 BFGS: 18 14:39:00 -45.693826 0.332992 BFGS: 19 14:39:00 -45.721163 0.355508 BFGS: 20 14:39:00 -45.763256 0.372049 BFGS: 21 14:39:00 -45.801009 0.375147 BFGS: 22 14:39:00 -45.832140 0.345326 BFGS: 23 14:39:00 -45.857625 0.289190 BFGS: 24 14:39:00 -45.877159 0.255261 BFGS: 25 14:39:00 -45.890761 0.335524 BFGS: 26 14:39:00 -45.898593 0.348611 BFGS: 27 14:39:00 -45.915247 0.326551 BFGS: 28 14:39:00 -45.932021 0.260041 BFGS: 29 14:39:00 -45.946386 0.162606 BFGS: 30 14:39:00 -45.952302 0.149858 BFGS: 31 14:39:00 -45.955824 0.165002 BFGS: 32 14:39:00 -45.960169 0.169264 BFGS: 33 14:39:00 -45.964805 0.160194 BFGS: 34 14:39:01 -45.968387 0.141687 BFGS: 35 14:39:01 -45.970866 0.122774 BFGS: 36 14:39:01 -45.973276 0.103995 BFGS: 37 14:39:01 -45.977020 0.086022 BFGS: 38 14:39:01 -45.982585 0.088800 BFGS: 39 14:39:01 -45.987579 0.079231 BFGS: 40 14:39:01 -45.989947 0.077039 BFGS: 41 14:39:01 -45.991058 0.068450 BFGS: 42 14:39:01 -45.992332 0.066690 BFGS: 43 14:39:01 -45.994010 0.052529 BFGS: 44 14:39:01 -45.995285 0.025155 BFGS: 45 14:39:01 -45.995707 0.022668 BFGS: 46 14:39:01 -45.995771 0.024513 BFGS: 47 14:39:01 -45.995800 0.025145 BFGS: 48 14:39:01 -45.995877 0.025287 BFGS: 49 14:39:01 -45.996023 0.023079 BFGS: 50 14:39:01 -45.996256 0.016063 BFGS: 51 14:39:01 -45.996454 0.010624 BFGS: 52 14:39:01 -45.996525 0.003550 BFGS: 53 14:39:01 -45.996533 0.000398 BFGS: 54 14:39:01 -45.996533 0.000057 BFGS: 55 14:39:01 -45.996534 0.000021 BFGS: 56 14:39:01 -45.996534 0.000003 BFGS: 57 14:39:01 -45.996534 0.000000 BFGS: 58 14:39:01 -45.996534 0.000000 BFGS: 59 14:39:01 -45.996534 0.000000 Minimization converged after 59 steps. Maximum force component: 5.859795091730838e-10 eV/Angstrom Maximum stress component: 8.435630422646719e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd'] basis = [[0.62197354 0.25 0.91874063] [0.87802646 0.75 0.41874063] [0.37802646 0.75 0.08125937] [0.12197354 0.25 0.58125937] [0.11727556 0.25 0.91458033] [0.38272444 0.75 0.41458033] [0.88272444 0.75 0.08541967] [0.61727556 0.25 0.58541967] [0.13173251 0.25 0.24785499] [0.36826749 0.75 0.74785499] [0.86826749 0.75 0.75214501] [0.63173251 0.25 0.25214501]] cellpar = Cell([[5.583403262973028, 4.570120306521e-36, 0.0], [-1.079274860030477e-35, 3.9305931607912297, 0.0], [0.0, 0.0, 8.383015459649146]]) forces = [[ 5.85979509e-10 1.93793205e-31 -2.24936101e-10] [-5.85979509e-10 -9.68966025e-32 -2.24936101e-10] [-5.85979509e-10 -1.93793205e-31 2.24936101e-10] [ 5.85979509e-10 1.93793205e-31 2.24936101e-10] [ 4.17338631e-10 -5.81379615e-31 -1.72553128e-10] [-4.17338631e-10 -1.93793205e-31 -1.72553128e-10] [-4.17338631e-10 1.93793205e-31 1.72553128e-10] [ 4.17338631e-10 1.93793205e-31 1.72553128e-10] [ 3.92632743e-10 3.21377265e-46 9.88781345e-11] [-3.92632743e-10 3.87586410e-31 9.88781345e-11] [-3.92632743e-10 -3.21377265e-46 -9.88781345e-11] [ 3.92632743e-10 3.87586410e-31 -9.88781345e-11]] stress = [ 7.95708181e-12 4.45686206e-12 -8.43563042e-12 0.00000000e+00 0.00000000e+00 -1.40411726e-34] energy per atom = -3.8330444585990153 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0