element(s): ['Cu', 'Zr'] AFLOW prototype label: AB2_cF96_227_e_cf Parameter names: ['a', 'x2', 'x3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['12.3066', '0.20977829', '0.80982623'] model name: EAM_Dynamo_ZhouJohnsonWadley_2004_CuAgAuNiPdPtAlPbFeMoTaWMgCoTiZr__MO_870117231765_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cu', 'Zr', 'Zr'] representative atom coordinates = [[0.33477829 0.33477829 0.33477829] [0.125 0.125 0.125 ] [0.31517377 0. 0. ]] spacegroup = 227 cell = [[12.3066, 0, 0], [0, 12.3066, 0], [0, 0, 12.3066]] ========================================= Step Time Energy fmax BFGS: 0 15:40:24 -572.050976 0.605302 BFGS: 1 15:40:24 -572.117200 0.603417 BFGS: 2 15:40:25 -572.383041 0.588679 BFGS: 3 15:40:25 -572.511998 0.569338 BFGS: 4 15:40:25 -572.566646 0.547726 BFGS: 5 15:40:25 -572.603655 0.532117 BFGS: 6 15:40:25 -572.661851 0.511791 BFGS: 7 15:40:25 -572.725455 0.491910 BFGS: 8 15:40:26 -572.792068 0.472316 BFGS: 9 15:40:26 -572.859246 0.452879 BFGS: 10 15:40:26 -572.924925 0.433502 BFGS: 11 15:40:26 -572.987639 0.414119 BFGS: 12 15:40:26 -573.046578 0.394694 BFGS: 13 15:40:26 -573.101512 0.375212 BFGS: 14 15:40:26 -573.152630 0.355682 BFGS: 15 15:40:26 -573.200482 0.336134 BFGS: 16 15:40:26 -573.245393 0.316555 BFGS: 17 15:40:27 -573.288027 0.296983 BFGS: 18 15:40:27 -573.328884 0.277435 BFGS: 19 15:40:27 -573.368375 0.257926 BFGS: 20 15:40:27 -573.406819 0.238465 BFGS: 21 15:40:28 -573.444439 0.219060 BFGS: 22 15:40:28 -573.481372 0.212281 BFGS: 23 15:40:28 -573.517678 0.206878 BFGS: 24 15:40:28 -573.553344 0.199860 BFGS: 25 15:40:28 -573.588295 0.191208 BFGS: 26 15:40:28 -573.622390 0.180885 BFGS: 27 15:40:29 -573.655427 0.168824 BFGS: 28 15:40:29 -573.687199 0.154933 BFGS: 29 15:40:29 -573.717229 0.139039 BFGS: 30 15:40:29 -573.745137 0.120913 BFGS: 31 15:40:29 -573.770350 0.100160 BFGS: 32 15:40:30 -573.792088 0.076066 BFGS: 33 15:40:30 -573.809165 0.055884 BFGS: 34 15:40:30 -573.818837 0.027836 BFGS: 35 15:40:30 -573.820643 0.023889 BFGS: 36 15:40:31 -573.823478 0.004227 BFGS: 37 15:40:31 -573.823563 0.000658 BFGS: 38 15:40:31 -573.823566 0.000093 BFGS: 39 15:40:31 -573.823566 0.000025 BFGS: 40 15:40:32 -573.823566 0.000011 BFGS: 41 15:40:32 -573.823566 0.000002 BFGS: 42 15:40:33 -573.823566 0.000000 BFGS: 43 15:40:33 -573.823566 0.000000 Minimization converged after 43 steps. Maximum force component: 9.308367582411522e-09 eV/Angstrom Maximum stress component: 6.472294987852418e-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', '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', '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', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr'] basis = [[3.36573089e-01 3.36573089e-01 3.36573089e-01] [6.63426911e-01 1.63426911e-01 8.36573089e-01] [1.63426911e-01 8.36573089e-01 6.63426911e-01] [8.36573089e-01 6.63426911e-01 1.63426911e-01] [8.65730894e-02 5.86573089e-01 4.13426911e-01] [9.13426911e-01 9.13426911e-01 9.13426911e-01] [5.86573089e-01 4.13426911e-01 8.65730894e-02] [4.13426911e-01 8.65730894e-02 5.86573089e-01] [5.86573089e-01 8.65730894e-02 4.13426911e-01] [8.65730894e-02 4.13426911e-01 5.86573089e-01] [4.13426911e-01 5.86573089e-01 8.65730894e-02] [1.63426911e-01 6.63426911e-01 8.36573089e-01] [6.63426911e-01 8.36573089e-01 1.63426911e-01] [8.36573089e-01 1.63426911e-01 6.63426911e-01] [3.36573089e-01 8.36573089e-01 8.36573089e-01] [6.63426911e-01 6.63426911e-01 3.36573089e-01] [1.63426911e-01 3.36573089e-01 1.63426911e-01] [8.65730894e-02 8.65730894e-02 9.13426911e-01] [9.13426911e-01 4.13426911e-01 4.13426911e-01] [5.86573089e-01 9.13426911e-01 5.86573089e-01] [5.86573089e-01 5.86573089e-01 9.13426911e-01] [8.65730894e-02 9.13426911e-01 8.65730894e-02] [1.63426911e-01 1.63426911e-01 3.36573089e-01] [6.63426911e-01 3.36573089e-01 6.63426911e-01] [8.36573089e-01 3.36573089e-01 8.36573089e-01] [3.36573089e-01 6.63426911e-01 6.63426911e-01] [4.13426911e-01 9.13426911e-01 4.13426911e-01] [9.13426911e-01 8.65730894e-02 8.65730894e-02] [9.13426911e-01 5.86573089e-01 5.86573089e-01] [3.36573089e-01 1.63426911e-01 1.63426911e-01] [8.36573089e-01 8.36573089e-01 3.36573089e-01] [4.13426911e-01 4.13426911e-01 9.13426911e-01] [1.25000000e-01 1.25000000e-01 1.25000000e-01] [8.75000000e-01 3.75000000e-01 6.25000000e-01] [3.75000000e-01 6.25000000e-01 8.75000000e-01] [6.25000000e-01 8.75000000e-01 3.75000000e-01] [3.75000000e-01 8.75000000e-01 6.25000000e-01] [8.75000000e-01 6.25000000e-01 3.75000000e-01] [6.25000000e-01 3.75000000e-01 8.75000000e-01] [1.25000000e-01 6.25000000e-01 6.25000000e-01] [8.75000000e-01 8.75000000e-01 1.25000000e-01] [3.75000000e-01 1.25000000e-01 3.75000000e-01] [3.75000000e-01 3.75000000e-01 1.25000000e-01] [8.75000000e-01 1.25000000e-01 8.75000000e-01] [6.25000000e-01 1.25000000e-01 6.25000000e-01] [1.25000000e-01 8.75000000e-01 8.75000000e-01] [1.25000000e-01 3.75000000e-01 3.75000000e-01] [6.25000000e-01 6.25000000e-01 1.25000000e-01] [3.12875555e-01 2.16512705e-16 2.16512705e-16] [6.87124445e-01 5.00000000e-01 5.00000000e-01] [1.87124445e-01 5.00000000e-01 2.16512705e-16] [8.12875555e-01 2.16512705e-16 5.00000000e-01] [2.16512705e-16 3.12875555e-01 2.16512705e-16] [5.00000000e-01 6.87124445e-01 5.00000000e-01] [2.16512705e-16 1.87124445e-01 5.00000000e-01] [5.00000000e-01 8.12875555e-01 2.16512705e-16] [2.16512705e-16 2.16512705e-16 3.12875555e-01] [5.00000000e-01 5.00000000e-01 6.87124445e-01] [5.00000000e-01 2.16512705e-16 1.87124445e-01] [2.16512705e-16 5.00000000e-01 8.12875555e-01] [7.50000000e-01 5.62875555e-01 7.50000000e-01] [2.50000000e-01 9.37124445e-01 2.50000000e-01] [2.50000000e-01 4.37124445e-01 7.50000000e-01] [7.50000000e-01 6.28755552e-02 2.50000000e-01] [6.28755552e-02 2.50000000e-01 7.50000000e-01] [4.37124445e-01 7.50000000e-01 2.50000000e-01] [9.37124445e-01 2.50000000e-01 2.50000000e-01] [5.62875555e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 2.50000000e-01 4.37124445e-01] [2.50000000e-01 7.50000000e-01 6.28755552e-02] [7.50000000e-01 7.50000000e-01 5.62875555e-01] [2.50000000e-01 2.50000000e-01 9.37124445e-01] [6.28755552e-02 7.50000000e-01 2.50000000e-01] [4.37124445e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 6.28755552e-02 7.50000000e-01] [7.50000000e-01 4.37124445e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 6.28755552e-02] [2.50000000e-01 7.50000000e-01 4.37124445e-01] [2.16512705e-16 8.12875555e-01 5.00000000e-01] [5.00000000e-01 1.87124445e-01 2.16512705e-16] [1.87124445e-01 2.16512705e-16 5.00000000e-01] [8.12875555e-01 5.00000000e-01 2.16512705e-16] [5.00000000e-01 2.16512705e-16 8.12875555e-01] [2.16512705e-16 5.00000000e-01 1.87124445e-01] [3.12875555e-01 5.00000000e-01 5.00000000e-01] [6.87124445e-01 2.16512705e-16 2.16512705e-16] [2.16512705e-16 6.87124445e-01 2.16512705e-16] [5.00000000e-01 3.12875555e-01 5.00000000e-01] [9.37124445e-01 7.50000000e-01 7.50000000e-01] [5.62875555e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 9.37124445e-01] [2.50000000e-01 2.50000000e-01 5.62875555e-01] [2.50000000e-01 5.62875555e-01 2.50000000e-01] [7.50000000e-01 9.37124445e-01 7.50000000e-01] [5.00000000e-01 5.00000000e-01 3.12875555e-01] [2.16512705e-16 2.16512705e-16 6.87124445e-01]] cellpar = Cell([[12.104202645702127, -5.858967391316142e-33, 1.636705036700748e-32], [1.6650814219446404e-32, 12.104202645702127, 1.5258345210291283e-18], [-4.952168571555113e-33, 1.5258345210291473e-18, 12.104202645702127]]) forces = [[ 2.36308614e-09 2.36308614e-09 2.36308614e-09] [-2.36308614e-09 -2.36308614e-09 2.36308614e-09] [-2.36308614e-09 2.36308614e-09 -2.36308614e-09] [ 2.36308614e-09 -2.36308614e-09 -2.36308614e-09] [ 2.36308614e-09 2.36308614e-09 -2.36308614e-09] [-2.36308614e-09 -2.36308614e-09 -2.36308614e-09] [ 2.36308614e-09 -2.36308614e-09 2.36308614e-09] [-2.36308614e-09 2.36308614e-09 2.36308614e-09] [ 2.36308614e-09 2.36308614e-09 -2.36308614e-09] [ 2.36308614e-09 -2.36308614e-09 2.36308614e-09] [-2.36308614e-09 2.36308614e-09 2.36308614e-09] [-2.36308614e-09 -2.36308614e-09 2.36308614e-09] [-2.36308614e-09 2.36308614e-09 -2.36308614e-09] [ 2.36308614e-09 -2.36308614e-09 -2.36308614e-09] [ 2.36308614e-09 2.36308614e-09 2.36308614e-09] [-2.36308614e-09 -2.36308614e-09 2.36308614e-09] [-2.36308614e-09 2.36308614e-09 -2.36308614e-09] [ 2.36308614e-09 2.36308614e-09 -2.36308614e-09] [-2.36308614e-09 -2.36308614e-09 -2.36308614e-09] [ 2.36308614e-09 -2.36308614e-09 2.36308614e-09] [ 2.36308614e-09 2.36308614e-09 -2.36308614e-09] [ 2.36308614e-09 -2.36308614e-09 2.36308614e-09] [-2.36308614e-09 -2.36308614e-09 2.36308614e-09] [-2.36308614e-09 2.36308614e-09 -2.36308614e-09] [ 2.36308614e-09 2.36308614e-09 2.36308614e-09] [ 2.36308614e-09 -2.36308614e-09 -2.36308614e-09] [-2.36308614e-09 -2.36308614e-09 -2.36308614e-09] [-2.36308614e-09 2.36308614e-09 2.36308614e-09] [-2.36308614e-09 2.36308614e-09 2.36308614e-09] [ 2.36308614e-09 -2.36308614e-09 -2.36308614e-09] [ 2.36308614e-09 2.36308614e-09 2.36308614e-09] [-2.36308614e-09 -2.36308614e-09 -2.36308614e-09] [-6.83814159e-32 3.72989541e-32 -3.26365849e-32] [ 1.86494771e-31 6.21649235e-33 9.32473853e-32] [-4.97319388e-32 -4.97319388e-31 -4.97319388e-32] [ 4.97319388e-32 -3.23257602e-31 -1.86494771e-31] [-4.97319388e-32 7.45979083e-32 4.35154465e-32] [-1.49195817e-31 1.24329847e-31 6.83814159e-32] [-2.48659694e-32 -9.94638777e-32 -1.49195817e-31] [-1.15005109e-31 -6.26912084e-51 -4.97319388e-32] [ 2.36226709e-31 2.48659694e-32 2.30010217e-31] [ 1.74061786e-31 -3.66773049e-31 -7.14896621e-31] [ 2.98391633e-31 7.45979083e-32 7.45979083e-32] [-2.61092679e-31 -2.36226709e-31 2.48659694e-31] [-4.97319388e-32 4.97319388e-32 7.45979083e-32] [ 2.02036002e-32 -2.54876187e-31 -4.97319388e-32] [ 6.21649235e-32 -1.30546339e-31 6.21649235e-32] [-3.72989541e-31 2.48659694e-32 -6.21649235e-33] [-9.30836758e-09 4.97319388e-32 9.94638777e-32] [ 9.30836758e-09 9.94638777e-32 -4.97319388e-32] [ 9.30836758e-09 -4.97319388e-32 2.48659694e-32] [-9.30836758e-09 6.83814159e-32 -2.48659694e-32] [-2.48659694e-32 -9.30836758e-09 -1.17344620e-27] [-2.48659694e-32 9.30836758e-09 1.17343376e-27] [-4.66236926e-32 9.30836758e-09 1.17333430e-27] [-1.28048004e-41 -9.30836758e-09 -1.17332187e-27] [-2.48659694e-32 -1.17325970e-27 -9.30836758e-09] [-9.94638777e-32 1.17339646e-27 9.30836758e-09] [-3.80831408e-42 1.17324727e-27 9.30836758e-09] [ 1.74061786e-31 -1.17317267e-27 -9.30836758e-09] [ 1.24329847e-32 -9.30836758e-09 -1.17340268e-27] [-6.21649234e-33 9.30836758e-09 1.17360472e-27] [-6.21649234e-33 9.30836758e-09 1.17317267e-27] [ 4.97319388e-32 -9.30836758e-09 -1.17350215e-27] [-9.30836758e-09 1.30546339e-31 1.05680370e-31] [ 9.30836758e-09 5.28401850e-32 -4.35154465e-32] [ 9.30836758e-09 2.48659694e-32 -1.33654586e-31] [-9.30836758e-09 -1.24329847e-32 -7.45979083e-32] [ 2.79742156e-32 1.17322240e-27 9.30836758e-09] [ 1.49195817e-31 -1.17328457e-27 -9.30836758e-09] [ 4.50695696e-32 -1.17326592e-27 -9.30836758e-09] [ 8.70308930e-32 1.17327213e-27 9.30836758e-09] [-9.30836758e-09 2.23793725e-31 9.16932622e-32] [ 9.30836758e-09 1.24329847e-32 -1.49195816e-31] [-2.68086233e-32 -9.30836758e-09 -1.17346485e-27] [-6.21649235e-32 9.30836758e-09 1.17336849e-27] [ 1.49195817e-31 -1.17340268e-27 -9.30836758e-09] [-2.48659694e-32 1.17333041e-27 9.30836758e-09] [ 4.97319388e-32 -9.30836758e-09 -1.17334673e-27] [-2.48659694e-32 9.30836758e-09 1.17338403e-27] [ 9.30836758e-09 -2.48659694e-32 -7.45979082e-32] [-9.30836758e-09 3.72989541e-32 2.48659694e-31] [ 1.24329847e-32 -1.17317267e-27 -9.30836758e-09] [ 9.94638777e-32 1.17339646e-27 9.30836758e-09] [-9.30836758e-09 1.24329847e-32 -2.48659694e-32] [ 9.30836758e-09 -4.97319388e-32 -7.45979082e-32] [ 1.28048004e-41 9.30836758e-09 1.17349593e-27] [ 2.48659694e-32 -9.30836758e-09 -1.17337160e-27] [ 9.30836758e-09 -2.79742156e-32 -1.83386524e-31] [-9.30836758e-09 1.55412309e-31 1.67845294e-31] [ 9.16932622e-32 1.17336189e-27 9.30836758e-09] [ 1.11896862e-31 -1.17337160e-27 -9.30836758e-09] [ 9.48015084e-32 -9.30836758e-09 -1.17348971e-27] [-4.35154465e-32 9.30836758e-09 1.17339646e-27] [-7.45979082e-32 -1.17324727e-27 -9.30836758e-09] [-7.45979083e-32 1.17329700e-27 9.30836758e-09]] stress = [ 6.47229499e-11 6.47229499e-11 6.47229499e-11 8.50154946e-27 1.33811541e-60 -3.47000730e-60] energy per atom = -5.977328817447375 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Skipping parameter set 0 because of error while adding or validating property: ERROR(@kim_property_modify): input value "NiTi2" doesn't meet the format specification. An integer equal to or greater than 1 or integer indices range of "start:stop". No parameter sets in this group successfully added a property instance. Skipping this group.