element(s): ['Pt', 'Ti'] AFLOW prototype label: A5B3_oI32_72_afj_bj Parameter names: ['a', 'b/a', 'c/a', 'x3', 'x4', 'y4', 'x5', 'y5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['11.0446', '0.4956902', '0.76012712', '0.25839945', '0.60138062', '0.20866449', '0.64647289', '0.70388394'] model name: EAM_Dynamo_ZhouJohnsonWadley_2004_CuAgAuNiPdPtAlPbFeMoTaWMgCoTiZr__MO_870117231765_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Pt', 'Pt', 'Pt', 'Ti', 'Ti'] representative atom coordinates = [[0. 0. 0.25 ] [0.25839945 0. 0.25 ] [0.60138062 0.20866449 0. ] [0.5 0. 0.25 ] [0.64647289 0.70388394 0. ]] spacegroup = 72 cell = [[11.0446, 0, 0], [0, 5.4747, 0], [0, 0, 8.3953]] ========================================= Step Time Energy fmax BFGS: 0 16:38:24 -169.981966 0.646651 BFGS: 1 16:38:24 -170.102580 0.611980 BFGS: 2 16:38:25 -170.671806 0.551699 BFGS: 3 16:38:26 -171.092009 0.481301 BFGS: 4 16:38:26 -171.379055 0.394458 BFGS: 5 16:38:27 -171.555472 0.292954 BFGS: 6 16:38:28 -171.644652 0.379832 BFGS: 7 16:38:28 -171.675235 0.418483 BFGS: 8 16:38:28 -171.707605 0.437051 BFGS: 9 16:38:29 -171.763042 0.436900 BFGS: 10 16:38:29 -171.801365 0.409661 BFGS: 11 16:38:30 -171.819186 0.380917 BFGS: 12 16:38:30 -171.829661 0.360482 BFGS: 13 16:38:31 -171.843635 0.332719 BFGS: 14 16:38:31 -171.857059 0.305231 BFGS: 15 16:38:32 -171.869404 0.278368 BFGS: 16 16:38:32 -171.882703 0.247058 BFGS: 17 16:38:33 -171.896515 0.214424 BFGS: 18 16:38:33 -171.910457 0.181154 BFGS: 19 16:38:34 -171.923234 0.190065 BFGS: 20 16:38:34 -171.933266 0.219043 BFGS: 21 16:38:35 -171.939415 0.246593 BFGS: 22 16:38:35 -171.942167 0.254990 BFGS: 23 16:38:36 -171.948107 0.258341 BFGS: 24 16:38:36 -171.957236 0.251721 BFGS: 25 16:38:37 -171.967882 0.239067 BFGS: 26 16:38:37 -171.979584 0.223302 BFGS: 27 16:38:38 -171.991913 0.205859 BFGS: 28 16:38:38 -172.004529 0.191064 BFGS: 29 16:38:39 -172.017150 0.182085 BFGS: 30 16:38:39 -172.029535 0.172525 BFGS: 31 16:38:39 -172.041484 0.162554 BFGS: 32 16:38:40 -172.052837 0.152302 BFGS: 33 16:38:40 -172.063473 0.141869 BFGS: 34 16:38:40 -172.073305 0.131336 BFGS: 35 16:38:40 -172.082276 0.120769 BFGS: 36 16:38:41 -172.090352 0.110223 BFGS: 37 16:38:41 -172.097519 0.099743 BFGS: 38 16:38:42 -172.103779 0.089374 BFGS: 39 16:38:42 -172.109145 0.079154 BFGS: 40 16:38:43 -172.113640 0.069127 BFGS: 41 16:38:43 -172.117301 0.059340 BFGS: 42 16:38:43 -172.120173 0.058476 BFGS: 43 16:38:43 -172.122327 0.068409 BFGS: 44 16:38:44 -172.123867 0.079963 BFGS: 45 16:38:44 -172.124989 0.089765 BFGS: 46 16:38:44 -172.126004 0.095235 BFGS: 47 16:38:44 -172.127712 0.095685 BFGS: 48 16:38:44 -172.130489 0.084124 BFGS: 49 16:38:44 -172.132947 0.060088 BFGS: 50 16:38:44 -172.133989 0.052868 BFGS: 51 16:38:44 -172.134223 0.057094 BFGS: 52 16:38:44 -172.134374 0.057825 BFGS: 53 16:38:44 -172.134850 0.057159 BFGS: 54 16:38:45 -172.135728 0.052370 BFGS: 55 16:38:45 -172.137339 0.038861 BFGS: 56 16:38:45 -172.139056 0.020960 BFGS: 57 16:38:46 -172.140296 0.017883 BFGS: 58 16:38:46 -172.140831 0.009959 BFGS: 59 16:38:46 -172.140908 0.006266 BFGS: 60 16:38:47 -172.140937 0.003478 BFGS: 61 16:38:47 -172.140943 0.002115 BFGS: 62 16:38:47 -172.140945 0.001221 BFGS: 63 16:38:48 -172.140946 0.000617 BFGS: 64 16:38:48 -172.140946 0.000170 BFGS: 65 16:38:49 -172.140946 0.000025 BFGS: 66 16:38:49 -172.140946 0.000005 BFGS: 67 16:38:49 -172.140946 0.000001 BFGS: 68 16:38:49 -172.140946 0.000000 BFGS: 69 16:38:50 -172.140946 0.000000 BFGS: 70 16:38:50 -172.140946 0.000000 BFGS: 71 16:38:50 -172.140946 0.000000 Minimization converged after 71 steps. Maximum force component: 2.4039924158410592e-09 eV/Angstrom Maximum stress component: 1.4177301521895921e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[3.76158192e-37 2.49204802e-35 2.50000000e-01] [5.00000000e-01 5.00000000e-01 7.50000000e-01] [0.00000000e+00 0.00000000e+00 7.50000000e-01] [5.00000000e-01 5.00000000e-01 2.50000000e-01] [2.48070377e-01 0.00000000e+00 2.50000000e-01] [7.51929623e-01 4.30782089e-36 2.50000000e-01] [2.51929623e-01 5.00000000e-01 7.50000000e-01] [7.48070377e-01 5.00000000e-01 7.50000000e-01] [7.51929623e-01 1.96600282e-36 7.50000000e-01] [2.48070377e-01 1.43318475e-36 7.50000000e-01] [7.48070377e-01 5.00000000e-01 2.50000000e-01] [2.51929623e-01 5.00000000e-01 2.50000000e-01] [6.25068008e-01 2.48841960e-01 6.23044998e-37] [3.74931992e-01 7.51158040e-01 0.00000000e+00] [8.74931992e-01 7.48841960e-01 0.00000000e+00] [1.25068008e-01 2.51158040e-01 1.06526659e-37] [1.25068008e-01 7.48841960e-01 5.00000000e-01] [8.74931992e-01 2.51158040e-01 5.00000000e-01] [3.74931992e-01 2.48841960e-01 5.00000000e-01] [6.25068008e-01 7.51158040e-01 5.00000000e-01] [5.00000000e-01 8.75789209e-37 2.50000000e-01] [0.00000000e+00 5.00000000e-01 7.50000000e-01] [5.00000000e-01 0.00000000e+00 7.50000000e-01] [4.92236824e-37 5.00000000e-01 2.50000000e-01] [6.26056377e-01 7.49494993e-01 0.00000000e+00] [3.73943623e-01 2.50505007e-01 0.00000000e+00] [8.73943623e-01 2.49494993e-01 3.35205301e-37] [1.26056377e-01 7.50505007e-01 7.97132725e-37] [1.26056377e-01 2.49494993e-01 5.00000000e-01] [8.73943623e-01 7.50505007e-01 5.00000000e-01] [3.73943623e-01 7.49494993e-01 5.00000000e-01] [6.26056377e-01 2.50505007e-01 5.00000000e-01]] cellpar = Cell([[11.249839483420818, -5.983737369497498e-37, 0.0], [7.144981380912033e-38, 5.62636477380595, 0.0], [0.0, 0.0, 7.958501270262362]]) forces = [[ 0.00000000e+00 0.00000000e+00 -4.90480509e-32] [ 0.00000000e+00 0.00000000e+00 -4.90480509e-32] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-4.22473283e-10 2.24711577e-47 -1.96192204e-31] [ 4.22473283e-10 -2.24711577e-47 4.90480509e-32] [ 4.22473283e-10 -2.24711577e-47 0.00000000e+00] [-4.22473283e-10 2.16719688e-33 -3.18812331e-31] [ 4.22473283e-10 -2.24711577e-47 0.00000000e+00] [-4.22473283e-10 2.24711577e-47 -4.90480509e-32] [-4.22473283e-10 -4.33439376e-33 0.00000000e+00] [ 4.22473283e-10 -2.24711577e-47 0.00000000e+00] [-2.87980479e-10 2.40399242e-09 0.00000000e+00] [ 2.87980479e-10 -2.40399242e-09 0.00000000e+00] [ 2.87980479e-10 2.40399242e-09 0.00000000e+00] [-2.87980479e-10 -2.40399242e-09 0.00000000e+00] [-2.87980479e-10 2.40399242e-09 0.00000000e+00] [ 2.87980479e-10 -2.40399242e-09 0.00000000e+00] [ 2.87980479e-10 2.40399242e-09 0.00000000e+00] [-2.87980479e-10 -2.40399242e-09 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 -2.45240255e-32] [ 0.00000000e+00 0.00000000e+00 -4.90480509e-32] [-9.78926415e-11 -1.23488527e-09 0.00000000e+00] [ 9.78926415e-11 1.23488527e-09 0.00000000e+00] [ 9.78926415e-11 -1.23488527e-09 0.00000000e+00] [-9.78926415e-11 1.23488527e-09 0.00000000e+00] [-9.78926415e-11 -1.23488527e-09 0.00000000e+00] [ 9.78926415e-11 1.23488527e-09 0.00000000e+00] [ 9.78926415e-11 -1.23488527e-09 0.00000000e+00] [-9.78926415e-11 1.23488527e-09 0.00000000e+00]] stress = [-1.41773015e-10 -3.44318127e-11 -2.27709288e-11 0.00000000e+00 0.00000000e+00 1.69102133e-48] energy per atom = -5.379404558371223 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0