element(s): ['Cu', 'Zr'] AFLOW prototype label: A10B7_oC68_64_f2g_adef Parameter names: ['a', 'b/a', 'c/a', 'x2', 'y3', 'y4', 'z4', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['12.7444', '0.73436961', '0.73651957', '0.69042391', '0.229515', '0.39415928', '0.10062714', '0.1897724', '0.30366306', '0.35551463', '0.47559269', '0.20499853', '0.14478864', '0.20513907', '0.0081344611'] model name: EAM_Dynamo_BorovikovMendelevKing_2016_CuZr__MO_097471813275_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cu', 'Cu', 'Cu', 'Zr', 'Zr', 'Zr', 'Zr'] representative atom coordinates = [[0. 0.39415928 0.10062714] [0.85551463 0.97559269 0.20499853] [0.64478864 0.70513907 0.00813446] [0. 0. 0. ] [0.69042391 0. 0. ] [0.25 0.229515 0.25 ] [0. 0.1897724 0.30366306]] spacegroup = 64 cell = [[12.7444, 0, 0], [0, 9.3591, 0], [0, 0, 9.3865]] ========================================= Step Time Energy fmax BFGS: 0 12:14:49 -322.255807 0.355107 BFGS: 1 12:14:49 -322.335264 0.323948 BFGS: 2 12:14:50 -322.691826 0.166629 BFGS: 3 12:14:50 -322.700760 0.142341 BFGS: 4 12:14:50 -322.745310 0.144352 BFGS: 5 12:14:50 -322.806040 0.176339 BFGS: 6 12:14:51 -322.856123 0.201752 BFGS: 7 12:14:51 -322.891007 0.149963 BFGS: 8 12:14:51 -322.905390 0.123977 BFGS: 9 12:14:51 -322.921648 0.126163 BFGS: 10 12:14:52 -322.959245 0.138456 BFGS: 11 12:14:52 -323.000568 0.165236 BFGS: 12 12:14:52 -323.026566 0.125118 BFGS: 13 12:14:53 -323.035837 0.087115 BFGS: 14 12:14:53 -323.043098 0.069772 BFGS: 15 12:14:53 -323.049787 0.043584 BFGS: 16 12:14:53 -323.054158 0.044555 BFGS: 17 12:14:54 -323.055693 0.036773 BFGS: 18 12:14:54 -323.056232 0.035387 BFGS: 19 12:14:54 -323.056821 0.034132 BFGS: 20 12:14:54 -323.057753 0.032534 BFGS: 21 12:14:55 -323.058642 0.031371 BFGS: 22 12:14:55 -323.059132 0.031058 BFGS: 23 12:14:55 -323.059387 0.031057 BFGS: 24 12:14:56 -323.059699 0.030857 BFGS: 25 12:14:56 -323.060208 0.029939 BFGS: 26 12:14:56 -323.060794 0.028045 BFGS: 27 12:14:56 -323.061176 0.026157 BFGS: 28 12:14:57 -323.061331 0.025279 BFGS: 29 12:14:57 -323.061429 0.024884 BFGS: 30 12:14:57 -323.061563 0.024436 BFGS: 31 12:14:58 -323.061695 0.023960 BFGS: 32 12:14:58 -323.061786 0.023555 BFGS: 33 12:14:58 -323.061850 0.023161 BFGS: 34 12:14:59 -323.061941 0.022419 BFGS: 35 12:14:59 -323.062103 0.020730 BFGS: 36 12:14:59 -323.062335 0.017756 BFGS: 37 12:15:00 -323.062542 0.014515 BFGS: 38 12:15:00 -323.062660 0.012573 BFGS: 39 12:15:00 -323.062739 0.011516 BFGS: 40 12:15:01 -323.062843 0.011870 BFGS: 41 12:15:01 -323.062976 0.012692 BFGS: 42 12:15:01 -323.063083 0.011538 BFGS: 43 12:15:02 -323.063140 0.011212 BFGS: 44 12:15:02 -323.063182 0.011077 BFGS: 45 12:15:02 -323.063248 0.010900 BFGS: 46 12:15:03 -323.063353 0.010671 BFGS: 47 12:15:03 -323.063461 0.010475 BFGS: 48 12:15:03 -323.063518 0.010404 BFGS: 49 12:15:04 -323.063538 0.010375 BFGS: 50 12:15:04 -323.063554 0.010284 BFGS: 51 12:15:04 -323.063582 0.009971 BFGS: 52 12:15:05 -323.063622 0.009327 BFGS: 53 12:15:05 -323.063657 0.008510 BFGS: 54 12:15:05 -323.063677 0.007926 BFGS: 55 12:15:06 -323.063691 0.007502 BFGS: 56 12:15:06 -323.063713 0.006847 BFGS: 57 12:15:06 -323.063748 0.006123 BFGS: 58 12:15:07 -323.063788 0.007115 BFGS: 59 12:15:07 -323.063816 0.006525 BFGS: 60 12:15:07 -323.063835 0.005433 BFGS: 61 12:15:08 -323.063856 0.005353 BFGS: 62 12:15:08 -323.063882 0.004358 BFGS: 63 12:15:08 -323.063902 0.002340 BFGS: 64 12:15:09 -323.063909 0.000816 BFGS: 65 12:15:09 -323.063909 0.000790 BFGS: 66 12:15:09 -323.063910 0.000815 BFGS: 67 12:15:09 -323.063910 0.000837 BFGS: 68 12:15:10 -323.063910 0.000835 BFGS: 69 12:15:10 -323.063910 0.000803 BFGS: 70 12:15:10 -323.063911 0.000774 BFGS: 71 12:15:11 -323.063911 0.000760 BFGS: 72 12:15:11 -323.063911 0.000742 BFGS: 73 12:15:11 -323.063911 0.000708 BFGS: 74 12:15:11 -323.063911 0.000643 BFGS: 75 12:15:12 -323.063912 0.000916 BFGS: 76 12:15:12 -323.063914 0.001194 BFGS: 77 12:15:12 -323.063916 0.001144 BFGS: 78 12:15:13 -323.063918 0.000619 BFGS: 79 12:15:13 -323.063918 0.000137 BFGS: 80 12:15:13 -323.063918 0.000010 BFGS: 81 12:15:13 -323.063918 0.000001 BFGS: 82 12:15:14 -323.063918 0.000000 BFGS: 83 12:15:14 -323.063918 0.000000 Minimization converged after 83 steps. Maximum force component: 1.954977933982351e-09 eV/Angstrom Maximum stress component: 2.5915445141146132e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr'] basis = [[0.00000000e+00 4.02288064e-01 9.41963823e-02] [0.00000000e+00 9.77119360e-02 5.94196382e-01] [0.00000000e+00 9.02288064e-01 4.05803618e-01] [1.84552613e-36 5.97711936e-01 9.05803618e-01] [5.00000000e-01 9.02288064e-01 9.41963823e-02] [5.00000000e-01 5.97711936e-01 5.94196382e-01] [5.00000000e-01 4.02288064e-01 4.05803618e-01] [5.00000000e-01 9.77119360e-02 9.05803618e-01] [8.63765883e-01 9.71514626e-01 2.13442819e-01] [1.36234117e-01 5.28485374e-01 7.13442819e-01] [1.36234117e-01 4.71514626e-01 2.86557181e-01] [8.63765883e-01 2.84853737e-02 7.86557181e-01] [3.63765883e-01 4.71514626e-01 2.13442819e-01] [6.36234117e-01 2.84853737e-02 7.13442819e-01] [6.36234117e-01 9.71514626e-01 2.86557181e-01] [3.63765883e-01 5.28485374e-01 7.86557181e-01] [1.36234117e-01 2.84853737e-02 7.86557181e-01] [8.63765883e-01 4.71514626e-01 2.86557181e-01] [8.63765883e-01 5.28485374e-01 7.13442819e-01] [1.36234117e-01 9.71514626e-01 2.13442819e-01] [6.36234117e-01 5.28485374e-01 7.86557181e-01] [3.63765883e-01 9.71514626e-01 2.86557181e-01] [3.63765883e-01 2.84853737e-02 7.13442819e-01] [6.36234117e-01 4.71514626e-01 2.13442819e-01] [6.36264051e-01 7.14120473e-01 1.26039853e-02] [3.63735949e-01 7.85879527e-01 5.12603985e-01] [3.63735949e-01 2.14120473e-01 4.87396015e-01] [6.36264051e-01 2.85879527e-01 9.87396015e-01] [1.36264051e-01 2.14120473e-01 1.26039853e-02] [8.63735949e-01 2.85879527e-01 5.12603985e-01] [8.63735949e-01 7.14120473e-01 4.87396015e-01] [1.36264051e-01 7.85879527e-01 9.87396015e-01] [3.63735949e-01 2.85879527e-01 9.87396015e-01] [6.36264051e-01 2.14120473e-01 4.87396015e-01] [6.36264051e-01 7.85879527e-01 5.12603985e-01] [3.63735949e-01 7.14120473e-01 1.26039853e-02] [8.63735949e-01 7.85879527e-01 9.87396015e-01] [1.36264051e-01 7.14120473e-01 4.87396015e-01] [1.36264051e-01 2.85879527e-01 5.12603985e-01] [8.63735949e-01 2.14120473e-01 1.26039853e-02] [1.09441046e-69 9.48999818e-17 1.00000000e+00] [5.75025094e-54 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 1.00000000e+00] [5.00000000e-01 9.48999818e-17 5.00000000e-01] [7.04698390e-01 9.48999818e-17 1.00000000e+00] [2.95301610e-01 5.00000000e-01 5.00000000e-01] [2.04698390e-01 5.00000000e-01 1.00000000e+00] [7.95301610e-01 9.48999818e-17 5.00000000e-01] [2.95301610e-01 9.48999818e-17 1.00000000e+00] [7.04698390e-01 5.00000000e-01 5.00000000e-01] [7.95301610e-01 5.00000000e-01 1.00000000e+00] [2.04698390e-01 9.48999818e-17 5.00000000e-01] [2.50000000e-01 2.32359575e-01 2.50000000e-01] [7.50000000e-01 2.67640425e-01 7.50000000e-01] [7.50000000e-01 7.32359575e-01 2.50000000e-01] [2.50000000e-01 7.67640425e-01 7.50000000e-01] [7.50000000e-01 7.67640425e-01 7.50000000e-01] [2.50000000e-01 7.32359575e-01 2.50000000e-01] [2.50000000e-01 2.67640425e-01 7.50000000e-01] [7.50000000e-01 2.32359575e-01 2.50000000e-01] [0.00000000e+00 2.00005478e-01 2.91474412e-01] [8.51315049e-38 2.99994522e-01 7.91474412e-01] [0.00000000e+00 7.00005478e-01 2.08525588e-01] [0.00000000e+00 7.99994522e-01 7.08525588e-01] [5.00000000e-01 7.00005478e-01 2.91474412e-01] [5.00000000e-01 7.99994522e-01 7.91474412e-01] [5.00000000e-01 2.00005478e-01 2.08525588e-01] [5.00000000e-01 2.99994522e-01 7.08525588e-01]] cellpar = Cell([[12.709603596814235, 7.659000654359405e-37, 0.0], [-1.3448852582482142e-37, 9.331258664176872, 0.0], [0.0, 0.0, 9.317230477744202]]) forces = [[-1.15452614e-47 8.01048417e-10 1.79171157e-09] [ 1.15452614e-47 -8.01048417e-10 1.79171157e-09] [ 3.13315919e-31 8.01048417e-10 -1.79171157e-09] [-3.13315919e-31 -8.01048417e-10 -1.79171157e-09] [-1.15452614e-47 8.01048417e-10 1.79171157e-09] [ 1.15452614e-47 -8.01048417e-10 1.79171157e-09] [ 3.13315919e-31 8.01048417e-10 -1.79171157e-09] [-3.13315919e-31 -8.01048417e-10 -1.79171157e-09] [ 6.98563395e-10 -6.55414173e-10 -8.84745918e-11] [-6.98563395e-10 6.55414173e-10 -8.84745918e-11] [-6.98563395e-10 -6.55414173e-10 8.84745918e-11] [ 6.98563395e-10 6.55414173e-10 8.84745918e-11] [ 6.98563395e-10 -6.55414173e-10 -8.84745918e-11] [-6.98563395e-10 6.55414173e-10 -8.84745918e-11] [-6.98563395e-10 -6.55414173e-10 8.84745918e-11] [ 6.98563395e-10 6.55414173e-10 8.84745918e-11] [-6.98563395e-10 6.55414173e-10 8.84745918e-11] [ 6.98563395e-10 -6.55414173e-10 8.84745918e-11] [ 6.98563395e-10 6.55414173e-10 -8.84745918e-11] [-6.98563395e-10 -6.55414173e-10 -8.84745918e-11] [-6.98563395e-10 6.55414173e-10 8.84745918e-11] [ 6.98563395e-10 -6.55414173e-10 8.84745918e-11] [ 6.98563395e-10 6.55414173e-10 -8.84745918e-11] [-6.98563395e-10 -6.55414173e-10 -8.84745918e-11] [ 7.86830286e-10 -2.67522362e-10 -4.24319255e-10] [-7.86830286e-10 2.67522362e-10 -4.24319255e-10] [-7.86830286e-10 -2.67522362e-10 4.24319255e-10] [ 7.86830286e-10 2.67522362e-10 4.24319255e-10] [ 7.86830286e-10 -2.67522362e-10 -4.24319255e-10] [-7.86830286e-10 2.67522362e-10 -4.24319255e-10] [-7.86830286e-10 -2.67522362e-10 4.24319255e-10] [ 7.86830286e-10 2.67522362e-10 4.24319255e-10] [-7.86830286e-10 2.67522362e-10 4.24319255e-10] [ 7.86830286e-10 -2.67522362e-10 4.24319255e-10] [ 7.86830286e-10 2.67522362e-10 -4.24319255e-10] [-7.86830286e-10 -2.67522362e-10 -4.24319255e-10] [-7.86830286e-10 2.67522362e-10 4.24319255e-10] [ 7.86830286e-10 -2.67522362e-10 4.24319255e-10] [ 7.86830286e-10 2.67522362e-10 -4.24319255e-10] [-7.86830286e-10 -2.67522362e-10 -4.24319255e-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 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 3.60547174e-10 2.17271217e-47 5.74218662e-32] [-3.60547174e-10 -2.17271217e-47 -3.22997997e-32] [ 3.60547174e-10 2.17271217e-47 5.74218662e-32] [-3.60547174e-10 -2.17271217e-47 -2.87109331e-32] [-3.60547174e-10 -2.17271217e-47 0.00000000e+00] [ 3.60547174e-10 2.17271217e-47 0.00000000e+00] [-3.60547174e-10 -2.17271217e-47 0.00000000e+00] [ 3.60547174e-10 -1.43770804e-32 0.00000000e+00] [-9.38178163e-48 6.50939034e-10 0.00000000e+00] [ 3.13315919e-31 -6.50939034e-10 0.00000000e+00] [ 7.83289797e-32 6.50939034e-10 -7.17773327e-33] [ 3.13315919e-31 -6.50939034e-10 0.00000000e+00] [ 9.38178163e-48 -6.50939034e-10 0.00000000e+00] [-9.38178163e-48 6.50939034e-10 -6.28051661e-33] [ 9.38178163e-48 -6.50939034e-10 0.00000000e+00] [-9.38178163e-48 6.50939034e-10 3.94775330e-32] [ 2.23725035e-48 -1.55227828e-10 -1.95497793e-09] [-2.23725035e-48 1.55227828e-10 -1.95497793e-09] [ 2.23725035e-48 -1.55227828e-10 1.95497793e-09] [-2.23725035e-48 1.55227828e-10 1.95497793e-09] [ 2.23725035e-48 -1.55227828e-10 -1.95497793e-09] [-2.23725035e-48 1.55227828e-10 -1.95497793e-09] [ 2.23725035e-48 -1.55227828e-10 1.95497793e-09] [-2.23725035e-48 1.55227828e-10 1.95497793e-09]] stress = [-2.59154451e-11 1.73001461e-11 1.25188595e-11 0.00000000e+00 0.00000000e+00 -2.07863493e-34] energy per atom = -4.7509399772321 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0