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 16:38:45 -113.740425 2.124132 BFGS: 1 16:38:45 -114.346538 1.994175 BFGS: 2 16:38:46 -115.216106 1.812234 BFGS: 3 16:38:46 -115.950419 1.651415 BFGS: 4 16:38:46 -116.566682 1.510639 BFGS: 5 16:38:46 -117.077565 1.390921 BFGS: 6 16:38:46 -117.494952 1.291034 BFGS: 7 16:38:46 -117.831662 1.203742 BFGS: 8 16:38:46 -118.101623 1.123008 BFGS: 9 16:38:46 -118.319070 1.045192 BFGS: 10 16:38:46 -118.497353 0.967086 BFGS: 11 16:38:46 -118.647116 0.886542 BFGS: 12 16:38:47 -118.775971 0.802149 BFGS: 13 16:38:47 -118.888714 0.713690 BFGS: 14 16:38:47 -118.988132 0.621518 BFGS: 15 16:38:47 -119.075894 0.526061 BFGS: 16 16:38:47 -119.153019 0.516033 BFGS: 17 16:38:47 -119.220049 0.499577 BFGS: 18 16:38:47 -119.277503 0.463429 BFGS: 19 16:38:47 -119.325746 0.406014 BFGS: 20 16:38:47 -119.365890 0.323149 BFGS: 21 16:38:47 -119.398416 0.235422 BFGS: 22 16:38:48 -119.420664 0.281592 BFGS: 23 16:38:48 -119.450874 0.305087 BFGS: 24 16:38:48 -119.474108 0.270623 BFGS: 25 16:38:48 -119.500010 0.255890 BFGS: 26 16:38:48 -119.529354 0.236954 BFGS: 27 16:38:48 -119.562584 0.227991 BFGS: 28 16:38:48 -119.589882 0.243878 BFGS: 29 16:38:48 -119.610945 0.226568 BFGS: 30 16:38:48 -119.632814 0.271065 BFGS: 31 16:38:49 -119.672764 0.304359 BFGS: 32 16:38:49 -119.715952 0.302242 BFGS: 33 16:38:49 -119.756179 0.335606 BFGS: 34 16:38:49 -119.793033 0.367270 BFGS: 35 16:38:49 -119.827467 0.387212 BFGS: 36 16:38:49 -119.859897 0.396583 BFGS: 37 16:38:49 -119.890234 0.395387 BFGS: 38 16:38:49 -119.918689 0.381758 BFGS: 39 16:38:49 -119.945338 0.352392 BFGS: 40 16:38:50 -119.970245 0.301769 BFGS: 41 16:38:50 -119.993251 0.218761 BFGS: 42 16:38:50 -120.009858 0.135726 BFGS: 43 16:38:50 -120.018420 0.121582 BFGS: 44 16:38:50 -120.024628 0.096236 BFGS: 45 16:38:50 -120.026622 0.074402 BFGS: 46 16:38:50 -120.028489 0.053428 BFGS: 47 16:38:50 -120.030341 0.046486 BFGS: 48 16:38:50 -120.031604 0.049034 BFGS: 49 16:38:50 -120.032128 0.049580 BFGS: 50 16:38:51 -120.032462 0.053368 BFGS: 51 16:38:51 -120.032860 0.052578 BFGS: 52 16:38:51 -120.033228 0.045266 BFGS: 53 16:38:51 -120.033474 0.035290 BFGS: 54 16:38:51 -120.033653 0.030745 BFGS: 55 16:38:51 -120.033886 0.038883 BFGS: 56 16:38:51 -120.034203 0.045160 BFGS: 57 16:38:51 -120.034494 0.045254 BFGS: 58 16:38:51 -120.034667 0.040210 BFGS: 59 16:38:52 -120.034790 0.034737 BFGS: 60 16:38:52 -120.034980 0.027898 BFGS: 61 16:38:52 -120.035358 0.024328 BFGS: 62 16:38:52 -120.036016 0.027901 BFGS: 63 16:38:52 -120.036811 0.037547 BFGS: 64 16:38:52 -120.037408 0.039627 BFGS: 65 16:38:52 -120.037749 0.036108 BFGS: 66 16:38:52 -120.038063 0.030685 BFGS: 67 16:38:52 -120.038521 0.027656 BFGS: 68 16:38:53 -120.038961 0.022931 BFGS: 69 16:38:53 -120.039175 0.018792 BFGS: 70 16:38:53 -120.039234 0.023891 BFGS: 71 16:38:53 -120.039268 0.025984 BFGS: 72 16:38:53 -120.039325 0.027810 BFGS: 73 16:38:53 -120.039419 0.028314 BFGS: 74 16:38:53 -120.039543 0.026078 BFGS: 75 16:38:53 -120.039660 0.021472 BFGS: 76 16:38:53 -120.039781 0.022726 BFGS: 77 16:38:54 -120.039961 0.024784 BFGS: 78 16:38:54 -120.040271 0.023796 BFGS: 79 16:38:54 -120.040671 0.017856 BFGS: 80 16:38:54 -120.040944 0.012683 BFGS: 81 16:38:54 -120.041023 0.005219 BFGS: 82 16:38:54 -120.041034 0.004312 BFGS: 83 16:38:54 -120.041038 0.003429 BFGS: 84 16:38:54 -120.041042 0.001697 BFGS: 85 16:38:55 -120.041043 0.000779 BFGS: 86 16:38:55 -120.041044 0.000178 BFGS: 87 16:38:55 -120.041044 0.000029 BFGS: 88 16:38:55 -120.041044 0.000007 BFGS: 89 16:38:55 -120.041044 0.000002 BFGS: 90 16:38:55 -120.041044 0.000000 BFGS: 91 16:38:55 -120.041044 0.000000 BFGS: 92 16:38:55 -120.041044 0.000000 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