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 09:07:55 -72.797005 2.424053 BFGS: 1 09:07:55 -73.322373 2.259187 BFGS: 2 09:07:55 -73.990051 2.040207 BFGS: 3 09:07:55 -74.571211 1.840154 BFGS: 4 09:07:55 -75.078558 1.654080 BFGS: 5 09:07:55 -75.521181 1.478205 BFGS: 6 09:07:55 -75.906323 1.310221 BFGS: 7 09:07:55 -76.239221 1.150977 BFGS: 8 09:07:55 -76.524480 1.044685 BFGS: 9 09:07:55 -76.766639 0.943417 BFGS: 10 09:07:55 -76.970177 0.845521 BFGS: 11 09:07:55 -77.139738 0.748764 BFGS: 12 09:07:56 -77.278190 0.652241 BFGS: 13 09:07:56 -77.389822 0.554663 BFGS: 14 09:07:56 -77.480314 0.556272 BFGS: 15 09:07:56 -77.554439 0.580012 BFGS: 16 09:07:56 -77.616537 0.576747 BFGS: 17 09:07:56 -77.670419 0.545878 BFGS: 18 09:07:56 -77.719978 0.486773 BFGS: 19 09:07:56 -77.770334 0.399549 BFGS: 20 09:07:56 -77.830604 0.508339 BFGS: 21 09:07:56 -77.892213 0.573313 BFGS: 22 09:07:56 -77.949567 0.565453 BFGS: 23 09:07:56 -77.988563 0.515026 BFGS: 24 09:07:56 -78.022903 0.495327 BFGS: 25 09:07:56 -78.061988 0.512030 BFGS: 26 09:07:56 -78.109381 0.508485 BFGS: 27 09:07:56 -78.165567 0.489030 BFGS: 28 09:07:56 -78.229589 0.456297 BFGS: 29 09:07:56 -78.299859 0.411131 BFGS: 30 09:07:56 -78.374151 0.360444 BFGS: 31 09:07:56 -78.442100 0.342112 BFGS: 32 09:07:56 -78.501626 0.303505 BFGS: 33 09:07:56 -78.549856 0.283551 BFGS: 34 09:07:56 -78.585461 0.299203 BFGS: 35 09:07:56 -78.601669 0.277044 BFGS: 36 09:07:56 -78.613537 0.238086 BFGS: 37 09:07:56 -78.635050 0.216617 BFGS: 38 09:07:56 -78.658083 0.258076 BFGS: 39 09:07:56 -78.681113 0.254962 BFGS: 40 09:07:56 -78.695051 0.207584 BFGS: 41 09:07:56 -78.703683 0.148335 BFGS: 42 09:07:56 -78.708998 0.137584 BFGS: 43 09:07:56 -78.712064 0.135534 BFGS: 44 09:07:56 -78.714073 0.109464 BFGS: 45 09:07:56 -78.714785 0.085559 BFGS: 46 09:07:56 -78.715130 0.072342 BFGS: 47 09:07:56 -78.715668 0.069983 BFGS: 48 09:07:56 -78.716832 0.084666 BFGS: 49 09:07:56 -78.719109 0.096197 BFGS: 50 09:07:56 -78.722146 0.091184 BFGS: 51 09:07:56 -78.724729 0.062895 BFGS: 52 09:07:56 -78.725414 0.040402 BFGS: 53 09:07:56 -78.725589 0.035526 BFGS: 54 09:07:56 -78.725701 0.036958 BFGS: 55 09:07:56 -78.725895 0.038246 BFGS: 56 09:07:56 -78.726130 0.039076 BFGS: 57 09:07:56 -78.726353 0.039180 BFGS: 58 09:07:56 -78.726552 0.038828 BFGS: 59 09:07:56 -78.726823 0.038430 BFGS: 60 09:07:56 -78.727293 0.038221 BFGS: 61 09:07:56 -78.727993 0.038384 BFGS: 62 09:07:56 -78.728717 0.044477 BFGS: 63 09:07:56 -78.729251 0.051501 BFGS: 64 09:07:56 -78.729697 0.048372 BFGS: 65 09:07:56 -78.730284 0.036575 BFGS: 66 09:07:56 -78.731011 0.027042 BFGS: 67 09:07:57 -78.731510 0.014628 BFGS: 68 09:07:57 -78.731650 0.003395 BFGS: 69 09:07:57 -78.731663 0.000730 BFGS: 70 09:07:57 -78.731664 0.000074 BFGS: 71 09:07:57 -78.731664 0.000006 BFGS: 72 09:07:57 -78.731664 0.000001 BFGS: 73 09:07:57 -78.731664 0.000000 BFGS: 74 09:07:57 -78.731664 0.000000 BFGS: 75 09:07:57 -78.731664 0.000000 Minimization converged after 75 steps. Maximum force component: 4.0221607595643084e-09 eV/Angstrom Maximum stress component: 5.744605492021926e-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 1.46302469e-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 1.02249639e-36] [5.58156063e-01 7.55831516e-01 1.66387554e-36] [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([[5.7536082972615725, 8.76992294028218e-37, 0.0], [-7.255741501649185e-36, 11.417975106302087, 0.0], [0.0, 0.0, 3.9738522391309288]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-3.21391883e-10 1.39463596e-09 4.89815105e-32] [ 3.21391883e-10 -1.39463596e-09 -9.79630211e-32] [ 3.21391883e-10 1.39463596e-09 9.79630211e-32] [-3.21391883e-10 -1.39463596e-09 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-2.72944788e-09 -2.69786132e-09 0.00000000e+00] [ 2.72944788e-09 2.69786132e-09 9.79630211e-32] [ 2.72944788e-09 -2.69786132e-09 0.00000000e+00] [-2.72944788e-09 2.69786132e-09 0.00000000e+00] [ 4.02216076e-09 -8.35939901e-10 0.00000000e+00] [-4.02216076e-09 8.35939901e-10 9.79630211e-32] [-4.02216076e-09 -8.35939901e-10 0.00000000e+00] [ 4.02216076e-09 8.35939901e-10 0.00000000e+00]] stress = [ 2.33174569e-11 5.74460549e-11 4.38345890e-11 0.00000000e+00 0.00000000e+00 -1.28946658e-46] energy per atom = -4.920728985866267 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0