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 16:27:43 -67.496387 7.2713 BFGS: 1 16:27:43 -72.755694 5.7527 BFGS: 2 16:27:43 -76.872218 4.4824 BFGS: 3 16:27:43 -80.037831 3.4056 BFGS: 4 16:27:43 -82.406985 2.4717 BFGS: 5 16:27:43 -84.097591 1.6431 BFGS: 6 16:27:43 -85.206617 1.4001 BFGS: 7 16:27:43 -85.840577 1.6768 BFGS: 8 16:27:43 -86.105446 1.8414 BFGS: 9 16:27:43 -86.313217 1.9454 BFGS: 10 16:27:43 -86.522227 2.0220 BFGS: 11 16:27:43 -86.738484 2.0836 BFGS: 12 16:27:43 -86.961216 2.1354 BFGS: 13 16:27:43 -87.188877 2.1801 BFGS: 14 16:27:43 -87.419517 2.2189 BFGS: 15 16:27:43 -87.657459 2.2522 BFGS: 16 16:27:43 -87.904215 2.2798 BFGS: 17 16:27:43 -88.159500 2.3018 BFGS: 18 16:27:43 -88.422032 2.3183 BFGS: 19 16:27:43 -88.690112 2.3293 BFGS: 20 16:27:43 -88.961914 2.3348 BFGS: 21 16:27:43 -89.235594 2.3347 BFGS: 22 16:27:43 -89.509259 2.3290 BFGS: 23 16:27:43 -89.781607 2.3174 BFGS: 24 16:27:43 -90.051931 2.2995 BFGS: 25 16:27:43 -90.319317 2.2749 BFGS: 26 16:27:43 -90.582660 2.2434 BFGS: 27 16:27:43 -90.840703 2.2047 BFGS: 28 16:27:43 -91.092086 2.1585 BFGS: 29 16:27:43 -91.335438 2.1049 BFGS: 30 16:27:43 -91.569495 2.0440 BFGS: 31 16:27:43 -91.793250 1.9761 BFGS: 32 16:27:43 -92.006115 1.9018 BFGS: 33 16:27:43 -92.208054 1.8219 BFGS: 34 16:27:43 -92.399658 1.7377 BFGS: 35 16:27:43 -92.582107 1.6502 BFGS: 36 16:27:43 -92.757004 1.5611 BFGS: 37 16:27:43 -92.926113 1.4714 BFGS: 38 16:27:43 -93.091060 1.3826 BFGS: 39 16:27:43 -93.253097 1.2955 BFGS: 40 16:27:43 -93.412965 1.2108 BFGS: 41 16:27:43 -93.570879 1.1290 BFGS: 42 16:27:43 -93.726587 1.0502 BFGS: 43 16:27:43 -93.879479 0.9743 BFGS: 44 16:27:43 -94.028699 0.9013 BFGS: 45 16:27:43 -94.173259 0.8308 BFGS: 46 16:27:43 -94.312132 0.7624 BFGS: 47 16:27:43 -94.444323 0.7585 BFGS: 48 16:27:43 -94.568918 0.7773 BFGS: 49 16:27:43 -94.685116 0.7895 BFGS: 50 16:27:43 -94.792236 0.7957 BFGS: 51 16:27:43 -94.889727 0.7967 BFGS: 52 16:27:43 -94.977170 0.7933 BFGS: 53 16:27:43 -95.054293 0.7863 BFGS: 54 16:27:43 -95.121022 0.7763 BFGS: 55 16:27:43 -95.177593 0.7639 BFGS: 56 16:27:43 -95.224821 0.7492 BFGS: 57 16:27:43 -95.264787 0.7313 BFGS: 58 16:27:43 -95.302686 0.7056 BFGS: 59 16:27:43 -95.342064 0.6671 BFGS: 60 16:27:43 -95.387287 0.6034 BFGS: 61 16:27:43 -95.431627 0.4953 BFGS: 62 16:27:43 -95.455001 0.3991 BFGS: 63 16:27:43 -95.469989 0.3451 BFGS: 64 16:27:43 -95.490139 0.2670 BFGS: 65 16:27:43 -95.505485 0.1819 BFGS: 66 16:27:43 -95.514937 0.1002 BFGS: 67 16:27:44 -95.518892 0.0361 BFGS: 68 16:27:44 -95.519583 0.0290 BFGS: 69 16:27:44 -95.519881 0.0145 BFGS: 70 16:27:44 -95.519957 0.0057 BFGS: 71 16:27:44 -95.519976 0.0048 BFGS: 72 16:27:44 -95.519983 0.0041 BFGS: 73 16:27:44 -95.519993 0.0026 BFGS: 74 16:27:44 -95.519998 0.0012 BFGS: 75 16:27:44 -95.520000 0.0003 BFGS: 76 16:27:44 -95.520000 0.0001 BFGS: 77 16:27:44 -95.520000 0.0000 BFGS: 78 16:27:44 -95.520000 0.0000 BFGS: 79 16:27:44 -95.520000 0.0000 Minimization converged after 79 steps. Maximum force component: 2.4790804224703285e-09 eV/Angstrom Maximum stress component: 5.935346291569295e-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 = [[1.30548661e-32 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 1.24560190e-32 8.75000000e-01] [2.50000000e-01 1.01804001e-32 8.75000000e-01] [2.50000000e-01 5.00000000e-01 3.75000000e-01] [5.00000000e-01 7.50000000e-01 6.25000000e-01] [8.26408953e-33 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 0.00000000e+00 3.75000000e-01] [2.50000000e-01 1.39830790e-32 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] [4.26442382e-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 4.26441858e-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 4.26441868e-11 6.25000000e-01] [4.26442378e-11 7.50000000e-01 8.75000000e-01] [5.00000000e-01 7.50000000e-01 3.75000000e-01]] cellpar = Cell([[6.432126163624573, -6.60258424723688e-18, 6.623168499262508e-36], [6.6025842472368685e-18, 6.432126163624585, -2.0873977298341227e-18], [-8.63700733485452e-36, -2.9914421399988857e-18, 9.096400056335947]]) forces = [[-3.17128304e-31 -3.17128304e-31 4.48487149e-31] [ 1.95319522e-48 1.90276983e-30 -1.40152234e-32] [ 3.17128304e-31 -1.18923114e-31 3.85937452e-50] [ 6.34256608e-31 3.17128304e-31 -1.02916654e-49] [-6.34256608e-31 5.94615570e-31 -1.92968726e-49] [-3.17128304e-31 -5.54974532e-31 -4.48487149e-31] [-2.82366751e-67 -9.77982032e-50 2.97385522e-31] [ 1.30213015e-48 1.26851322e-30 -4.11666616e-49] [-6.34256608e-31 3.17128304e-31 -1.02916654e-49] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 4.47607238e-49 4.36051418e-31 2.24243574e-31] [ 3.17128304e-31 9.51384913e-31 -4.48487149e-31] [-3.25532537e-49 -3.17128304e-31 -7.42806840e-31] [ 3.17128304e-31 -1.58564152e-30 -1.12121787e-31] [-6.34256608e-31 6.51065073e-49 -6.53094837e-67] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-5.81491172e-10 -2.47908042e-09 -5.49390948e-11] [ 5.81491172e-10 2.47908042e-09 -5.49390948e-11] [ 2.47908042e-09 -5.81491172e-10 -5.49390948e-11] [-2.47908042e-09 5.81491172e-10 -5.49390948e-11] [ 5.81491172e-10 2.47908042e-09 5.49390948e-11] [-5.81491172e-10 -2.47908042e-09 5.49390948e-11] [-2.47908042e-09 5.81491172e-10 5.49390948e-11] [ 2.47908042e-09 -5.81491172e-10 5.49390948e-11] [-5.81491172e-10 -2.47908042e-09 -5.49390948e-11] [ 5.81491172e-10 2.47908042e-09 -5.49390948e-11] [ 2.47908042e-09 -5.81491172e-10 -5.49390948e-11] [-2.47908042e-09 5.81491172e-10 -5.49390948e-11] [ 5.81491172e-10 2.47908042e-09 5.49390948e-11] [-5.81491172e-10 -2.47908042e-09 5.49390948e-11] [-2.47908042e-09 5.81491172e-10 5.49390948e-11] [ 2.47908042e-09 -5.81491172e-10 5.49390948e-11]] stress = [-5.93534629e-10 -5.93534629e-10 2.37340639e-10 -4.60536033e-28 -2.10666924e-34 1.27250305e-44] energy per atom = -2.9850000020766214 =============================================== 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.