element(s): ['Ag', 'O'] AFLOW prototype label: AB_tI32_88_cd_f Parameter names: ['a', 'c/a', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.0353', '1.2844371', '0.23454326', '0.82757521', '0.96967688'] model name: MEAM_LAMMPS_GaoOteroAouadi_2013_AgTaO__MO_112077942578_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ag', 'Ag', 'O'] representative atom coordinates = [[0. 0.25 0.125 ] [0. 0.25 0.625 ] [0.73454326 0.57757521 0.59467688]] spacegroup = 88 cell = [[7.0353, 0, 0], [0, 7.0353, 0], [0, 0, 9.0364]] ========================================= Step Time Energy fmax BFGS: 0 14:48:20 -67.496387 7.271269 BFGS: 1 14:48:21 -72.755694 5.752736 BFGS: 2 14:48:21 -76.872218 4.482432 BFGS: 3 14:48:21 -80.037831 3.405639 BFGS: 4 14:48:21 -82.406985 2.471731 BFGS: 5 14:48:21 -84.097591 1.643077 BFGS: 6 14:48:22 -85.206617 1.400095 BFGS: 7 14:48:22 -85.840577 1.676833 BFGS: 8 14:48:22 -86.105446 1.841360 BFGS: 9 14:48:22 -86.313217 1.945382 BFGS: 10 14:48:22 -86.522227 2.021961 BFGS: 11 14:48:22 -86.738484 2.083554 BFGS: 12 14:48:22 -86.961216 2.135403 BFGS: 13 14:48:22 -87.188877 2.180064 BFGS: 14 14:48:22 -87.419517 2.218944 BFGS: 15 14:48:22 -87.657459 2.252168 BFGS: 16 14:48:22 -87.904215 2.279780 BFGS: 17 14:48:22 -88.159500 2.301823 BFGS: 18 14:48:22 -88.422032 2.318332 BFGS: 19 14:48:22 -88.690112 2.329323 BFGS: 20 14:48:22 -88.961914 2.334783 BFGS: 21 14:48:22 -89.235594 2.334671 BFGS: 22 14:48:22 -89.509259 2.328985 BFGS: 23 14:48:22 -89.781607 2.317373 BFGS: 24 14:48:22 -90.051931 2.299469 BFGS: 25 14:48:22 -90.319317 2.274920 BFGS: 26 14:48:22 -90.582660 2.243406 BFGS: 27 14:48:22 -90.840703 2.204660 BFGS: 28 14:48:22 -91.092086 2.158507 BFGS: 29 14:48:22 -91.335438 2.104902 BFGS: 30 14:48:22 -91.569495 2.043973 BFGS: 31 14:48:22 -91.793250 1.976064 BFGS: 32 14:48:22 -92.006115 1.901766 BFGS: 33 14:48:22 -92.208054 1.821934 BFGS: 34 14:48:22 -92.399658 1.737664 BFGS: 35 14:48:22 -92.582107 1.650246 BFGS: 36 14:48:22 -92.757004 1.561057 BFGS: 37 14:48:22 -92.926113 1.471446 BFGS: 38 14:48:22 -93.091060 1.382609 BFGS: 39 14:48:22 -93.253097 1.295509 BFGS: 40 14:48:22 -93.412965 1.210832 BFGS: 41 14:48:22 -93.570879 1.128992 BFGS: 42 14:48:22 -93.726587 1.050164 BFGS: 43 14:48:22 -93.879479 0.974326 BFGS: 44 14:48:22 -94.028699 0.901303 BFGS: 45 14:48:22 -94.173259 0.830800 BFGS: 46 14:48:22 -94.312132 0.762434 BFGS: 47 14:48:22 -94.444323 0.758455 BFGS: 48 14:48:22 -94.568918 0.777293 BFGS: 49 14:48:23 -94.685116 0.789450 BFGS: 50 14:48:23 -94.792236 0.795652 BFGS: 51 14:48:23 -94.889727 0.796668 BFGS: 52 14:48:23 -94.977170 0.793289 BFGS: 53 14:48:23 -95.054293 0.786277 BFGS: 54 14:48:23 -95.121022 0.776320 BFGS: 55 14:48:23 -95.177593 0.763930 BFGS: 56 14:48:23 -95.224821 0.749221 BFGS: 57 14:48:23 -95.264787 0.731267 BFGS: 58 14:48:23 -95.302686 0.705608 BFGS: 59 14:48:23 -95.342064 0.667077 BFGS: 60 14:48:23 -95.387287 0.603400 BFGS: 61 14:48:23 -95.431627 0.495291 BFGS: 62 14:48:23 -95.455001 0.399080 BFGS: 63 14:48:23 -95.469989 0.345127 BFGS: 64 14:48:23 -95.490139 0.266964 BFGS: 65 14:48:23 -95.505485 0.181880 BFGS: 66 14:48:23 -95.514937 0.100211 BFGS: 67 14:48:23 -95.518892 0.036118 BFGS: 68 14:48:23 -95.519583 0.029030 BFGS: 69 14:48:23 -95.519881 0.014525 BFGS: 70 14:48:23 -95.519957 0.005686 BFGS: 71 14:48:23 -95.519976 0.004842 BFGS: 72 14:48:23 -95.519983 0.004070 BFGS: 73 14:48:23 -95.519993 0.002637 BFGS: 74 14:48:23 -95.519998 0.001214 BFGS: 75 14:48:23 -95.520000 0.000331 BFGS: 76 14:48:23 -95.520000 0.000055 BFGS: 77 14:48:23 -95.520000 0.000004 BFGS: 78 14:48:23 -95.520000 0.000000 BFGS: 79 14:48:23 -95.520000 0.000000 Minimization converged after 79 steps. Maximum force component: 2.4790817007308912e-09 eV/Angstrom Maximum stress component: 5.935342128627266e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ag', 'Ag', 'Ag', 'Ag', 'Ag', 'Ag', 'Ag', 'Ag', 'Ag', 'Ag', 'Ag', 'Ag', 'Ag', 'Ag', 'Ag', 'Ag', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[3.41342828e-33 2.50000000e-01 1.25000000e-01] [5.00000000e-01 2.50000000e-01 6.25000000e-01] [7.50000000e-01 5.00000000e-01 3.75000000e-01] [7.50000000e-01 0.00000000e+00 8.75000000e-01] [2.50000000e-01 1.40729061e-32 8.75000000e-01] [2.50000000e-01 5.00000000e-01 3.75000000e-01] [5.00000000e-01 7.50000000e-01 6.25000000e-01] [9.58155307e-34 7.50000000e-01 1.25000000e-01] [0.00000000e+00 2.50000000e-01 6.25000000e-01] [5.00000000e-01 2.50000000e-01 1.25000000e-01] [7.50000000e-01 5.00000000e-01 8.75000000e-01] [7.50000000e-01 9.34201425e-33 3.75000000e-01] [2.50000000e-01 1.04798237e-33 3.75000000e-01] [2.50000000e-01 5.00000000e-01 8.75000000e-01] [5.00000000e-01 7.50000000e-01 1.25000000e-01] [0.00000000e+00 7.50000000e-01 6.25000000e-01] [7.50000000e-01 5.00000000e-01 6.25000000e-01] [7.50000000e-01 1.00000000e+00 1.25000000e-01] [5.00000000e-01 2.50000000e-01 8.75000000e-01] [4.26444914e-11 2.50000000e-01 3.75000000e-01] [2.50000000e-01 1.00000000e+00 6.25000000e-01] [2.50000000e-01 5.00000000e-01 1.25000000e-01] [5.00000000e-01 2.50000000e-01 3.75000000e-01] [1.00000000e+00 2.50000000e-01 8.75000000e-01] [2.50000000e-01 4.26443865e-11 1.25000000e-01] [2.50000000e-01 5.00000000e-01 6.25000000e-01] [1.00000000e+00 7.50000000e-01 3.75000000e-01] [5.00000000e-01 7.50000000e-01 8.75000000e-01] [7.50000000e-01 5.00000000e-01 1.25000000e-01] [7.50000000e-01 4.26443857e-11 6.25000000e-01] [4.26444917e-11 7.50000000e-01 8.75000000e-01] [5.00000000e-01 7.50000000e-01 3.75000000e-01]] cellpar = Cell([[6.432126163624581, -3.3740258909853647e-18, -5.366647971413472e-37], [3.374025890985366e-18, 6.432126163624576, 2.0259309089192108e-18], [-6.281280470597845e-37, 2.7330802208056293e-18, 9.096400056335943]]) forces = [[ 6.34256608e-31 -6.02207157e-49 -8.96974298e-31] [ 3.17128304e-31 6.34256608e-31 1.79394860e-30] [-6.34256608e-31 6.34256608e-31 1.99772211e-49] [ 3.17128304e-31 -1.66352320e-49 -2.64596174e-68] [ 4.75692456e-31 2.37846228e-31 -4.48487149e-31] [ 1.98205190e-31 -1.58564152e-31 -4.99430528e-50] [ 6.34256608e-31 -6.34256608e-31 4.48487149e-31] [ 1.10994906e-30 6.34256608e-31 8.96974298e-31] [-3.09691037e-68 1.34751259e-49 4.48487149e-31] [ 3.32704640e-49 6.34256608e-31 1.99772211e-49] [ 8.31761600e-50 1.58564152e-31 -2.24243574e-31] [ 1.58564152e-31 -1.58564152e-31 -4.99430528e-50] [-4.75692456e-31 2.49528480e-49 3.96894260e-68] [-3.76589861e-31 1.30167751e-49 -2.24243574e-31] [-1.23876415e-67 5.39005034e-49 1.79394860e-30] [ 1.58564152e-31 6.34256608e-31 1.99772211e-49] [-5.81491553e-10 -2.47908170e-09 -5.49415908e-11] [ 5.81491553e-10 2.47908170e-09 -5.49415908e-11] [ 2.47908170e-09 -5.81491553e-10 -5.49415908e-11] [-2.47908170e-09 5.81491553e-10 -5.49415908e-11] [ 5.81491553e-10 2.47908170e-09 5.49415908e-11] [-5.81491553e-10 -2.47908170e-09 5.49415908e-11] [-2.47908170e-09 5.81491553e-10 5.49415908e-11] [ 2.47908170e-09 -5.81491553e-10 5.49415908e-11] [-5.81491553e-10 -2.47908170e-09 -5.49415908e-11] [ 5.81491553e-10 2.47908170e-09 -5.49415908e-11] [ 2.47908170e-09 -5.81491553e-10 -5.49415908e-11] [-2.47908170e-09 5.81491553e-10 -5.49415908e-11] [ 5.81491553e-10 2.47908170e-09 5.49415908e-11] [-5.81491553e-10 -2.47908170e-09 5.49415908e-11] [-2.47908170e-09 5.81491553e-10 5.49415908e-11] [ 2.47908170e-09 -5.81491553e-10 5.49415908e-11]] stress = [-5.93534213e-10 -5.93534213e-10 2.37338063e-10 1.16347297e-28 -7.37624632e-47 5.64310008e-44] energy per atom = -2.985000002076624 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is AB_tI32_88_cd_f, while relaxed is AB_cF8_225_a_b. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.