element(s): ['Al', 'Pt'] AFLOW prototype label: A3B5_oP16_55_ah_cgh Parameter names: ['a', 'b/a', 'c/a', 'x3', 'y3', 'x4', 'y4', 'x5', 'y5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.4265', '1.9859209', '0.73459873', '0.92081273', '0.77049895', '0.67210799', '0.858283', '0.70178863', '0.60629175'] model name: EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_AlAgAuCuNiPdPt__MO_115316750986_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Pt', 'Pt', 'Pt'] representative atom coordinates = [[0. 0. 0. ] [0.67210799 0.858283 0.5 ] [0. 0.5 0. ] [0.92081273 0.77049895 0. ] [0.70178863 0.60629175 0.5 ]] spacegroup = 55 cell = [[5.4265, 0, 0], [0, 10.7766, 0], [0, 0, 3.9863]] ========================================= Step Time Energy fmax BFGS: 0 16:06:28 -72.797005 2.4241 BFGS: 1 16:06:28 -73.322373 2.2592 BFGS: 2 16:06:28 -73.990051 2.0402 BFGS: 3 16:06:28 -74.571211 1.8402 BFGS: 4 16:06:28 -75.078558 1.6541 BFGS: 5 16:06:29 -75.521181 1.4782 BFGS: 6 16:06:29 -75.906323 1.3102 BFGS: 7 16:06:29 -76.239221 1.1510 BFGS: 8 16:06:29 -76.524480 1.0447 BFGS: 9 16:06:29 -76.766639 0.9434 BFGS: 10 16:06:29 -76.970177 0.8455 BFGS: 11 16:06:29 -77.139738 0.7488 BFGS: 12 16:06:29 -77.278190 0.6522 BFGS: 13 16:06:29 -77.389822 0.5547 BFGS: 14 16:06:29 -77.480314 0.5563 BFGS: 15 16:06:29 -77.554439 0.5800 BFGS: 16 16:06:29 -77.616537 0.5767 BFGS: 17 16:06:29 -77.670419 0.5459 BFGS: 18 16:06:29 -77.719978 0.4868 BFGS: 19 16:06:29 -77.770334 0.3995 BFGS: 20 16:06:29 -77.830604 0.5083 BFGS: 21 16:06:29 -77.892213 0.5733 BFGS: 22 16:06:29 -77.949567 0.5655 BFGS: 23 16:06:29 -77.988563 0.5150 BFGS: 24 16:06:29 -78.022903 0.4953 BFGS: 25 16:06:29 -78.061988 0.5120 BFGS: 26 16:06:29 -78.109381 0.5085 BFGS: 27 16:06:29 -78.165567 0.4890 BFGS: 28 16:06:29 -78.229589 0.4563 BFGS: 29 16:06:29 -78.299859 0.4111 BFGS: 30 16:06:29 -78.374151 0.3604 BFGS: 31 16:06:29 -78.442100 0.3421 BFGS: 32 16:06:29 -78.501626 0.3035 BFGS: 33 16:06:30 -78.549856 0.2836 BFGS: 34 16:06:30 -78.585461 0.2992 BFGS: 35 16:06:30 -78.601669 0.2770 BFGS: 36 16:06:30 -78.613537 0.2381 BFGS: 37 16:06:30 -78.635050 0.2166 BFGS: 38 16:06:30 -78.658083 0.2581 BFGS: 39 16:06:30 -78.681113 0.2550 BFGS: 40 16:06:31 -78.695051 0.2076 BFGS: 41 16:06:31 -78.703683 0.1483 BFGS: 42 16:06:31 -78.708998 0.1376 BFGS: 43 16:06:31 -78.712064 0.1355 BFGS: 44 16:06:31 -78.714073 0.1095 BFGS: 45 16:06:31 -78.714785 0.0856 BFGS: 46 16:06:31 -78.715130 0.0723 BFGS: 47 16:06:31 -78.715668 0.0700 BFGS: 48 16:06:32 -78.716832 0.0847 BFGS: 49 16:06:32 -78.719109 0.0962 BFGS: 50 16:06:32 -78.722146 0.0912 BFGS: 51 16:06:32 -78.724729 0.0629 BFGS: 52 16:06:32 -78.725414 0.0404 BFGS: 53 16:06:32 -78.725589 0.0355 BFGS: 54 16:06:32 -78.725701 0.0370 BFGS: 55 16:06:32 -78.725895 0.0382 BFGS: 56 16:06:33 -78.726130 0.0391 BFGS: 57 16:06:33 -78.726353 0.0392 BFGS: 58 16:06:33 -78.726552 0.0388 BFGS: 59 16:06:33 -78.726823 0.0384 BFGS: 60 16:06:33 -78.727293 0.0382 BFGS: 61 16:06:33 -78.727993 0.0384 BFGS: 62 16:06:33 -78.728717 0.0445 BFGS: 63 16:06:34 -78.729251 0.0515 BFGS: 64 16:06:34 -78.729697 0.0484 BFGS: 65 16:06:34 -78.730284 0.0366 BFGS: 66 16:06:34 -78.731011 0.0270 BFGS: 67 16:06:34 -78.731510 0.0146 BFGS: 68 16:06:34 -78.731650 0.0034 BFGS: 69 16:06:34 -78.731663 0.0007 BFGS: 70 16:06:35 -78.731664 0.0001 BFGS: 71 16:06:35 -78.731664 0.0000 BFGS: 72 16:06:35 -78.731664 0.0000 BFGS: 73 16:06:35 -78.731664 0.0000 BFGS: 74 16:06:35 -78.731664 0.0000 BFGS: 75 16:06:35 -78.731664 0.0000 Minimization converged after 75 steps. Maximum force component: 4.022165602146535e-09 eV/Angstrom Maximum stress component: 5.744507168605357e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [8.04515380e-01 8.87621781e-01 5.00000000e-01] [1.95484620e-01 1.12378219e-01 5.00000000e-01] [6.95484620e-01 3.87621781e-01 5.00000000e-01] [3.04515380e-01 6.12378219e-01 5.00000000e-01] [0.00000000e+00 5.00000000e-01 0.00000000e+00] [5.00000000e-01 2.92604937e-53 0.00000000e+00] [5.81560631e-02 7.44168484e-01 0.00000000e+00] [9.41843937e-01 2.55831516e-01 0.00000000e+00] [4.41843937e-01 2.44168484e-01 2.87667222e-36] [5.58156063e-01 7.55831516e-01 0.00000000e+00] [8.04936495e-01 6.37224855e-01 5.00000000e-01] [1.95063505e-01 3.62775145e-01 5.00000000e-01] [6.95063505e-01 1.37224855e-01 5.00000000e-01] [3.04936495e-01 8.62775145e-01 5.00000000e-01]] cellpar = Cell([[5.753608297261566, -3.608111978629113e-36, 0.0], [4.985578643946166e-38, 11.41797510630208, 0.0], [0.0, 0.0, 3.9738522391309328]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-3.21392978e-10 1.39463453e-09 0.00000000e+00] [ 3.21392978e-10 -1.39463453e-09 0.00000000e+00] [ 3.21392978e-10 1.39463453e-09 0.00000000e+00] [-3.21392978e-10 -1.39463453e-09 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-2.72944478e-09 -2.69785524e-09 0.00000000e+00] [ 2.72944478e-09 2.69785524e-09 0.00000000e+00] [ 2.72944478e-09 -2.69785524e-09 0.00000000e+00] [-2.72944478e-09 2.69785524e-09 0.00000000e+00] [ 4.02216560e-09 -8.35954921e-10 0.00000000e+00] [-4.02216560e-09 8.35954921e-10 5.51041994e-32] [-4.02216560e-09 -8.35954921e-10 0.00000000e+00] [ 4.02216560e-09 8.35954921e-10 0.00000000e+00]] stress = [2.33158209e-11 5.74450717e-11 4.38336232e-11 0.00000000e+00 0.00000000e+00 8.86010922e-49] energy per atom = -4.920728985866262 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0