element(s): ['Al', 'Pt'] AFLOW prototype label: AB2_oP24_51_afj_cf2ij Parameter names: ['a', 'b/a', 'c/a', 'z3', 'z4', 'x5', 'z5', 'x6', 'z6', 'x7', 'z7', 'x8', 'z8'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['16.3621', '0.24056814', '0.33424194', '0.20782942', '0.73012655', '0.84403786', '0.051512221', '0.83236812', '0.55590079', '0.90774611', '0.31354974', '0.93170079', '0.7991004'] model name: EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_AlAgAuCuNiPdPt__MO_115316750986_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Al', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt'] representative atom coordinates = [[0. 0. 0. ] [0.25 0.5 0.20782942] [0.90774611 0.5 0.31354974] [0. 0. 0.5 ] [0.25 0.5 0.73012655] [0.84403786 0. 0.05151222] [0.83236812 0. 0.55590079] [0.93170079 0.5 0.7991004 ]] spacegroup = 51 cell = [[16.3621, 0, 0], [0, 3.9362, 0], [0, 0, 5.4689]] ========================================= Step Time Energy fmax BFGS: 0 13:40:03 -113.740425 2.1241 BFGS: 1 13:40:03 -114.346538 1.9942 BFGS: 2 13:40:03 -115.216106 1.8122 BFGS: 3 13:40:04 -115.950419 1.6514 BFGS: 4 13:40:04 -116.566682 1.5106 BFGS: 5 13:40:04 -117.077565 1.3909 BFGS: 6 13:40:04 -117.494952 1.2910 BFGS: 7 13:40:04 -117.831662 1.2037 BFGS: 8 13:40:04 -118.101623 1.1230 BFGS: 9 13:40:04 -118.319070 1.0452 BFGS: 10 13:40:04 -118.497353 0.9671 BFGS: 11 13:40:04 -118.647116 0.8865 BFGS: 12 13:40:04 -118.775971 0.8021 BFGS: 13 13:40:04 -118.888714 0.7137 BFGS: 14 13:40:04 -118.988132 0.6215 BFGS: 15 13:40:04 -119.075894 0.5261 BFGS: 16 13:40:04 -119.153019 0.5160 BFGS: 17 13:40:04 -119.220049 0.4996 BFGS: 18 13:40:04 -119.277503 0.4634 BFGS: 19 13:40:04 -119.325746 0.4060 BFGS: 20 13:40:04 -119.365890 0.3231 BFGS: 21 13:40:04 -119.398416 0.2354 BFGS: 22 13:40:04 -119.420664 0.2816 BFGS: 23 13:40:04 -119.450874 0.3051 BFGS: 24 13:40:04 -119.474108 0.2706 BFGS: 25 13:40:04 -119.500010 0.2559 BFGS: 26 13:40:04 -119.529354 0.2370 BFGS: 27 13:40:04 -119.562584 0.2280 BFGS: 28 13:40:04 -119.589882 0.2439 BFGS: 29 13:40:04 -119.610945 0.2266 BFGS: 30 13:40:04 -119.632814 0.2711 BFGS: 31 13:40:04 -119.672764 0.3044 BFGS: 32 13:40:04 -119.715952 0.3022 BFGS: 33 13:40:04 -119.756179 0.3356 BFGS: 34 13:40:04 -119.793033 0.3673 BFGS: 35 13:40:04 -119.827467 0.3872 BFGS: 36 13:40:04 -119.859897 0.3966 BFGS: 37 13:40:04 -119.890234 0.3954 BFGS: 38 13:40:04 -119.918689 0.3818 BFGS: 39 13:40:04 -119.945338 0.3524 BFGS: 40 13:40:04 -119.970245 0.3018 BFGS: 41 13:40:04 -119.993251 0.2188 BFGS: 42 13:40:04 -120.009858 0.1357 BFGS: 43 13:40:04 -120.018420 0.1216 BFGS: 44 13:40:04 -120.024628 0.0962 BFGS: 45 13:40:04 -120.026622 0.0744 BFGS: 46 13:40:04 -120.028489 0.0534 BFGS: 47 13:40:04 -120.030341 0.0465 BFGS: 48 13:40:04 -120.031604 0.0490 BFGS: 49 13:40:04 -120.032128 0.0496 BFGS: 50 13:40:04 -120.032462 0.0534 BFGS: 51 13:40:04 -120.032860 0.0526 BFGS: 52 13:40:04 -120.033228 0.0453 BFGS: 53 13:40:04 -120.033474 0.0353 BFGS: 54 13:40:04 -120.033653 0.0307 BFGS: 55 13:40:04 -120.033886 0.0389 BFGS: 56 13:40:04 -120.034203 0.0452 BFGS: 57 13:40:04 -120.034494 0.0453 BFGS: 58 13:40:04 -120.034667 0.0402 BFGS: 59 13:40:04 -120.034790 0.0347 BFGS: 60 13:40:04 -120.034980 0.0279 BFGS: 61 13:40:04 -120.035358 0.0243 BFGS: 62 13:40:04 -120.036016 0.0279 BFGS: 63 13:40:04 -120.036811 0.0375 BFGS: 64 13:40:04 -120.037408 0.0396 BFGS: 65 13:40:04 -120.037749 0.0361 BFGS: 66 13:40:04 -120.038063 0.0307 BFGS: 67 13:40:04 -120.038521 0.0277 BFGS: 68 13:40:04 -120.038961 0.0229 BFGS: 69 13:40:04 -120.039175 0.0188 BFGS: 70 13:40:04 -120.039234 0.0239 BFGS: 71 13:40:04 -120.039268 0.0260 BFGS: 72 13:40:04 -120.039325 0.0278 BFGS: 73 13:40:04 -120.039419 0.0283 BFGS: 74 13:40:04 -120.039543 0.0261 BFGS: 75 13:40:04 -120.039660 0.0215 BFGS: 76 13:40:04 -120.039781 0.0227 BFGS: 77 13:40:04 -120.039961 0.0248 BFGS: 78 13:40:04 -120.040271 0.0238 BFGS: 79 13:40:04 -120.040671 0.0179 BFGS: 80 13:40:04 -120.040944 0.0127 BFGS: 81 13:40:04 -120.041023 0.0052 BFGS: 82 13:40:04 -120.041034 0.0043 BFGS: 83 13:40:04 -120.041038 0.0034 BFGS: 84 13:40:04 -120.041042 0.0017 BFGS: 85 13:40:04 -120.041043 0.0008 BFGS: 86 13:40:04 -120.041044 0.0002 BFGS: 87 13:40:04 -120.041044 0.0000 BFGS: 88 13:40:04 -120.041044 0.0000 BFGS: 89 13:40:04 -120.041044 0.0000 BFGS: 90 13:40:04 -120.041044 0.0000 BFGS: 91 13:40:04 -120.041044 0.0000 BFGS: 92 13:40:04 -120.041044 0.0000 Minimization converged after 92 steps. Maximum force component: 1.6474217323701832e-09 eV/Angstrom Maximum stress component: 7.578519019161313e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 0.00000000e+00 0.00000000e+00] [2.50000000e-01 5.00000000e-01 3.09332215e-01] [7.50000000e-01 5.00000000e-01 6.90667785e-01] [9.21622908e-01 5.00000000e-01 1.98293215e-01] [5.78377092e-01 5.00000000e-01 1.98293215e-01] [7.83770921e-02 5.00000000e-01 8.01706785e-01] [4.21622908e-01 5.00000000e-01 8.01706785e-01] [0.00000000e+00 0.00000000e+00 5.00000000e-01] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [2.50000000e-01 5.00000000e-01 8.05143332e-01] [7.50000000e-01 5.00000000e-01 1.94856668e-01] [8.30550113e-01 0.00000000e+00 9.49662259e-01] [6.69449887e-01 0.00000000e+00 9.49662259e-01] [1.69449887e-01 4.45497229e-36 5.03377411e-02] [3.30550113e-01 9.85856343e-36 5.03377411e-02] [8.33877867e-01 2.36457031e-36 4.40166631e-01] [6.66122133e-01 4.69954466e-36 4.40166631e-01] [1.66122133e-01 7.18735516e-36 5.59833369e-01] [3.33877867e-01 0.00000000e+00 5.59833369e-01] [9.11731828e-01 5.00000000e-01 6.96674186e-01] [5.88268172e-01 5.00000000e-01 6.96674186e-01] [8.82681720e-02 5.00000000e-01 3.03325814e-01] [4.11731828e-01 5.00000000e-01 3.03325814e-01]] cellpar = Cell([[17.20296242976799, -1.455681710934073e-35, 0.0], [-3.1830661984249625e-37, 3.9419163465260407, 0.0], [0.0, 0.0, 5.748922955599223]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 4.64426238e-10] [ 0.00000000e+00 0.00000000e+00 -4.64426238e-10] [-4.10476995e-11 -1.94351481e-31 -2.27979772e-10] [ 4.10476995e-11 -3.47337766e-47 -2.27979772e-10] [ 4.10476995e-11 -3.47337766e-47 2.27979772e-10] [-4.10476995e-11 -1.94351481e-31 2.27979772e-10] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 -1.64742173e-09] [ 0.00000000e+00 0.00000000e+00 1.64742173e-09] [-6.71848776e-10 -4.85878703e-32 2.62742940e-10] [ 6.71848776e-10 7.28818054e-32 2.62742940e-10] [ 6.71848776e-10 -2.42939351e-32 -2.62742940e-10] [-6.71848776e-10 5.68505558e-46 -2.62742940e-10] [-6.30240134e-10 2.91527222e-31 -1.06328269e-09] [ 6.30240134e-10 -9.71757405e-32 -1.06328269e-09] [ 6.30240134e-10 -5.33297123e-46 1.06328269e-09] [-6.30240134e-10 5.83054443e-31 1.06328269e-09] [ 8.33624229e-10 1.94351481e-31 6.00177757e-10] [-8.33624229e-10 -1.21469676e-31 6.00177757e-10] [-8.33624229e-10 -9.71757405e-32 -6.00177757e-10] [ 8.33624229e-10 -3.88702962e-31 -6.00177757e-10]] stress = [-7.57851902e-11 -1.76842896e-11 4.63616582e-13 0.00000000e+00 0.00000000e+00 -6.04461596e-48] energy per atom = -5.001710161859733 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0