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: Sim_LAMMPS_MEAM_GaoOterodelaRozaAouadi_2013_AgTaO__SM_485325656366_001 ==== 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 14:47:44 -67.496387 7.271269 BFGS: 1 14:47:44 -72.755694 5.752736 BFGS: 2 14:47:44 -76.872218 4.482432 BFGS: 3 14:47:44 -80.037831 3.405639 BFGS: 4 14:47:44 -82.406985 2.471731 BFGS: 5 14:47:44 -84.097591 1.643077 BFGS: 6 14:47:44 -85.206617 1.400095 BFGS: 7 14:47:44 -85.840577 1.676833 BFGS: 8 14:47:44 -86.105446 1.841360 BFGS: 9 14:47:44 -86.313217 1.945382 BFGS: 10 14:47:44 -86.522227 2.021961 BFGS: 11 14:47:45 -86.738484 2.083553 BFGS: 12 14:47:45 -86.961216 2.135403 BFGS: 13 14:47:45 -87.188877 2.180063 BFGS: 14 14:47:45 -87.419517 2.218944 BFGS: 15 14:47:45 -87.657459 2.252168 BFGS: 16 14:47:45 -87.904215 2.279780 BFGS: 17 14:47:45 -88.159500 2.301822 BFGS: 18 14:47:45 -88.422032 2.318332 BFGS: 19 14:47:45 -88.690112 2.329323 BFGS: 20 14:47:45 -88.961914 2.334783 BFGS: 21 14:47:45 -89.235594 2.334671 BFGS: 22 14:47:45 -89.509259 2.328985 BFGS: 23 14:47:45 -89.781607 2.317373 BFGS: 24 14:47:45 -90.051931 2.299469 BFGS: 25 14:47:45 -90.319316 2.274920 BFGS: 26 14:47:45 -90.582660 2.243406 BFGS: 27 14:47:45 -90.840703 2.204660 BFGS: 28 14:47:45 -91.092086 2.158507 BFGS: 29 14:47:45 -91.335438 2.104902 BFGS: 30 14:47:45 -91.569495 2.043973 BFGS: 31 14:47:45 -91.793250 1.976064 BFGS: 32 14:47:45 -92.006115 1.901766 BFGS: 33 14:47:45 -92.208054 1.821933 BFGS: 34 14:47:45 -92.399658 1.737664 BFGS: 35 14:47:45 -92.582107 1.650246 BFGS: 36 14:47:45 -92.757004 1.561057 BFGS: 37 14:47:45 -92.926112 1.471446 BFGS: 38 14:47:45 -93.091060 1.382609 BFGS: 39 14:47:45 -93.253097 1.295509 BFGS: 40 14:47:45 -93.412965 1.210831 BFGS: 41 14:47:45 -93.570878 1.128991 BFGS: 42 14:47:45 -93.726587 1.050163 BFGS: 43 14:47:45 -93.879479 0.974326 BFGS: 44 14:47:45 -94.028699 0.901303 BFGS: 45 14:47:45 -94.173259 0.830800 BFGS: 46 14:47:45 -94.312132 0.762434 BFGS: 47 14:47:45 -94.444322 0.758455 BFGS: 48 14:47:45 -94.568918 0.777293 BFGS: 49 14:47:45 -94.685116 0.789451 BFGS: 50 14:47:45 -94.792236 0.795652 BFGS: 51 14:47:45 -94.889727 0.796669 BFGS: 52 14:47:45 -94.977170 0.793289 BFGS: 53 14:47:45 -95.054293 0.786278 BFGS: 54 14:47:45 -95.121022 0.776320 BFGS: 55 14:47:45 -95.177593 0.763930 BFGS: 56 14:47:45 -95.224821 0.749221 BFGS: 57 14:47:45 -95.264787 0.731267 BFGS: 58 14:47:45 -95.302686 0.705608 BFGS: 59 14:47:45 -95.342064 0.667077 BFGS: 60 14:47:45 -95.387287 0.603399 BFGS: 61 14:47:45 -95.431627 0.495290 BFGS: 62 14:47:45 -95.455001 0.399080 BFGS: 63 14:47:45 -95.469989 0.345127 BFGS: 64 14:47:45 -95.490139 0.266964 BFGS: 65 14:47:45 -95.505485 0.181880 BFGS: 66 14:47:45 -95.514937 0.100211 BFGS: 67 14:47:45 -95.518892 0.036118 BFGS: 68 14:47:45 -95.519583 0.029030 BFGS: 69 14:47:45 -95.519881 0.014525 BFGS: 70 14:47:46 -95.519957 0.005686 BFGS: 71 14:47:46 -95.519976 0.004842 BFGS: 72 14:47:46 -95.519983 0.004070 BFGS: 73 14:47:46 -95.519993 0.002637 BFGS: 74 14:47:46 -95.519998 0.001214 BFGS: 75 14:47:46 -95.520000 0.000331 BFGS: 76 14:47:46 -95.520000 0.000055 BFGS: 77 14:47:46 -95.520000 0.000004 BFGS: 78 14:47:46 -95.520000 0.000000 BFGS: 79 14:47:46 -95.520000 0.000000 Minimization converged after 79 steps. Maximum force component: 2.479102186605371e-09 eV/Angstrom Maximum stress component: 5.935303422366933e-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 = [[0.00000000e+00 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 0.00000000e+00 8.75000000e-01] [2.50000000e-01 5.00000000e-01 3.75000000e-01] [5.00000000e-01 7.50000000e-01 6.25000000e-01] [6.10824009e-33 7.50000000e-01 1.25000000e-01] [5.32973890e-33 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 1.53604273e-32 3.75000000e-01] [2.50000000e-01 0.00000000e+00 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] [4.26448992e-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 4.26447667e-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 4.26447689e-11 6.25000000e-01] [4.26449004e-11 7.50000000e-01 8.75000000e-01] [5.00000000e-01 7.50000000e-01 3.75000000e-01]] cellpar = Cell([[6.432126163624579, 7.000588916153844e-18, -2.493375037996362e-35], [-7.000588916153844e-18, 6.4321261636245906, 2.8842651852982022e-18], [4.7021583379275113e-35, 3.861605592157428e-18, 9.096400056335948]]) forces = [[ 1.58564152e-31 1.72577841e-49 -6.14664403e-67] [ 1.58564152e-31 1.72577841e-49 -6.14664403e-67] [ 1.90276983e-30 1.30936667e-48 -1.79394860e-30] [ 1.90276983e-30 6.34256608e-31 8.96974298e-31] [ 1.26851322e-30 -1.26851322e-30 2.69092289e-30] [-1.38062273e-48 1.26851322e-30 -8.96974298e-31] [-2.31834305e-66 -1.90391855e-49 -4.48487149e-31] [-7.92820761e-32 -8.62889205e-50 3.07332201e-67] [-1.58564152e-31 -6.34256608e-31 -4.48487149e-31] [ 2.37846228e-31 6.34256608e-31 2.84410506e-49] [ 6.34256608e-31 1.19135798e-49 -1.34546145e-30] [-1.26851322e-30 3.17128304e-31 -8.96974298e-31] [ 1.26851322e-30 2.38271596e-49 -2.69092289e-30] [-1.26851322e-30 -2.14219015e-48 -1.79394860e-30] [-3.46859083e-31 -6.34256608e-31 -8.96974298e-31] [ 3.96410380e-31 6.34256608e-31 -4.48487149e-31] [-5.81475144e-10 -2.47910219e-09 -5.49298638e-11] [ 5.81475144e-10 2.47910219e-09 -5.49298638e-11] [ 2.47910219e-09 -5.81475144e-10 -5.49298638e-11] [-2.47910219e-09 5.81475144e-10 -5.49298638e-11] [ 5.81475144e-10 2.47910219e-09 5.49298638e-11] [-5.81475144e-10 -2.47910219e-09 5.49298638e-11] [-2.47910219e-09 5.81475144e-10 5.49298638e-11] [ 2.47910219e-09 -5.81475144e-10 5.49298638e-11] [-5.81475144e-10 -2.47910219e-09 -5.49298638e-11] [ 5.81475144e-10 2.47910219e-09 -5.49298638e-11] [ 2.47910219e-09 -5.81475144e-10 -5.49298638e-11] [-2.47910219e-09 5.81475144e-10 -5.49298638e-11] [ 5.81475144e-10 2.47910219e-09 5.49298638e-11] [-5.81475144e-10 -2.47910219e-09 5.49298638e-11] [-2.47910219e-09 5.81475144e-10 5.49298638e-11] [ 2.47910219e-09 -5.81475144e-10 5.49298638e-11]] stress = [-5.93530342e-10 -5.93530342e-10 2.37339018e-10 5.23147247e-28 5.52183820e-45 2.48133939e-44] energy per atom = -2.9850000020766236 =============================================== 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.