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_MendelevSunZhang_2019_CuZr__MO_609260676108_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 11:07:41 -322.295460 0.588582 BFGS: 1 11:07:41 -322.424999 0.524645 BFGS: 2 11:07:41 -322.914443 0.281132 BFGS: 3 11:07:41 -322.982952 0.264404 BFGS: 4 11:07:41 -322.997194 0.263639 BFGS: 5 11:07:41 -323.107893 0.261328 BFGS: 6 11:07:42 -323.178419 0.257094 BFGS: 7 11:07:42 -323.207018 0.268939 BFGS: 8 11:07:42 -323.221053 0.271732 BFGS: 9 11:07:42 -323.269810 0.276462 BFGS: 10 11:07:42 -323.295656 0.272109 BFGS: 11 11:07:42 -323.318438 0.261555 BFGS: 12 11:07:42 -323.329266 0.251340 BFGS: 13 11:07:42 -323.344612 0.234199 BFGS: 14 11:07:42 -323.362643 0.214269 BFGS: 15 11:07:42 -323.380622 0.196246 BFGS: 16 11:07:42 -323.397366 0.179284 BFGS: 17 11:07:42 -323.413594 0.161775 BFGS: 18 11:07:42 -323.430075 0.167008 BFGS: 19 11:07:42 -323.447051 0.173340 BFGS: 20 11:07:42 -323.464254 0.183931 BFGS: 21 11:07:42 -323.481126 0.194485 BFGS: 22 11:07:43 -323.496952 0.204988 BFGS: 23 11:07:43 -323.510959 0.215392 BFGS: 24 11:07:43 -323.522463 0.225587 BFGS: 25 11:07:43 -323.531166 0.235293 BFGS: 26 11:07:43 -323.537313 0.241608 BFGS: 27 11:07:43 -323.544280 0.244003 BFGS: 28 11:07:43 -323.556706 0.242603 BFGS: 29 11:07:43 -323.568338 0.236517 BFGS: 30 11:07:43 -323.577425 0.229071 BFGS: 31 11:07:43 -323.583361 0.224703 BFGS: 32 11:07:43 -323.589568 0.221717 BFGS: 33 11:07:43 -323.596588 0.218454 BFGS: 34 11:07:43 -323.603617 0.213912 BFGS: 35 11:07:43 -323.610738 0.207585 BFGS: 36 11:07:43 -323.617727 0.199409 BFGS: 37 11:07:44 -323.624321 0.189490 BFGS: 38 11:07:44 -323.630349 0.178038 BFGS: 39 11:07:44 -323.635792 0.165326 BFGS: 40 11:07:44 -323.640776 0.151651 BFGS: 41 11:07:44 -323.645506 0.137298 BFGS: 42 11:07:44 -323.650185 0.122507 BFGS: 43 11:07:44 -323.654951 0.107461 BFGS: 44 11:07:44 -323.659868 0.092282 BFGS: 45 11:07:44 -323.664931 0.077045 BFGS: 46 11:07:44 -323.670075 0.072766 BFGS: 47 11:07:44 -323.675179 0.071032 BFGS: 48 11:07:44 -323.680054 0.064849 BFGS: 49 11:07:44 -323.684421 0.058865 BFGS: 50 11:07:44 -323.687694 0.064002 BFGS: 51 11:07:44 -323.689062 0.057831 BFGS: 52 11:07:44 -323.691197 0.040606 BFGS: 53 11:07:45 -323.692039 0.032476 BFGS: 54 11:07:45 -323.692763 0.024306 BFGS: 55 11:07:45 -323.693160 0.016049 BFGS: 56 11:07:45 -323.693348 0.009794 BFGS: 57 11:07:45 -323.693424 0.007813 BFGS: 58 11:07:45 -323.693487 0.006178 BFGS: 59 11:07:45 -323.693536 0.007214 BFGS: 60 11:07:45 -323.693566 0.006580 BFGS: 61 11:07:45 -323.693584 0.004868 BFGS: 62 11:07:45 -323.693600 0.002610 BFGS: 63 11:07:45 -323.693611 0.001572 BFGS: 64 11:07:45 -323.693616 0.001814 BFGS: 65 11:07:45 -323.693617 0.001620 BFGS: 66 11:07:45 -323.693618 0.001254 BFGS: 67 11:07:45 -323.693620 0.001221 BFGS: 68 11:07:45 -323.693621 0.001121 BFGS: 69 11:07:45 -323.693621 0.000999 BFGS: 70 11:07:45 -323.693621 0.000935 BFGS: 71 11:07:45 -323.693621 0.000998 BFGS: 72 11:07:45 -323.693621 0.001053 BFGS: 73 11:07:45 -323.693622 0.001061 BFGS: 74 11:07:45 -323.693622 0.001021 BFGS: 75 11:07:45 -323.693622 0.000965 BFGS: 76 11:07:45 -323.693622 0.000918 BFGS: 77 11:07:45 -323.693622 0.000962 BFGS: 78 11:07:45 -323.693623 0.000943 BFGS: 79 11:07:45 -323.693625 0.001011 BFGS: 80 11:07:45 -323.693626 0.000855 BFGS: 81 11:07:45 -323.693627 0.000536 BFGS: 82 11:07:46 -323.693627 0.000431 BFGS: 83 11:07:46 -323.693627 0.000366 BFGS: 84 11:07:46 -323.693628 0.000291 BFGS: 85 11:07:46 -323.693628 0.000132 BFGS: 86 11:07:46 -323.693628 0.000048 BFGS: 87 11:07:46 -323.693628 0.000008 BFGS: 88 11:07:46 -323.693628 0.000003 BFGS: 89 11:07:46 -323.693628 0.000001 BFGS: 90 11:07:46 -323.693628 0.000000 BFGS: 91 11:07:46 -323.693628 0.000000 BFGS: 92 11:07:46 -323.693628 0.000000 Minimization converged after 92 steps. Maximum force component: 1.267486868344333e-09 eV/Angstrom Maximum stress component: 5.905579859376414e-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 3.95366587e-01 1.03094362e-01] [3.52650669e-36 1.04633413e-01 6.03094362e-01] [0.00000000e+00 8.95366587e-01 3.96905638e-01] [0.00000000e+00 6.04633413e-01 8.96905638e-01] [5.00000000e-01 8.95366587e-01 1.03094362e-01] [5.00000000e-01 6.04633413e-01 6.03094362e-01] [5.00000000e-01 3.95366587e-01 3.96905638e-01] [5.00000000e-01 1.04633413e-01 8.96905638e-01] [8.57954890e-01 9.87880417e-01 2.06817030e-01] [1.42045110e-01 5.12119583e-01 7.06817030e-01] [1.42045110e-01 4.87880417e-01 2.93182970e-01] [8.57954890e-01 1.21195829e-02 7.93182970e-01] [3.57954890e-01 4.87880417e-01 2.06817030e-01] [6.42045110e-01 1.21195829e-02 7.06817030e-01] [6.42045110e-01 9.87880417e-01 2.93182970e-01] [3.57954890e-01 5.12119583e-01 7.93182970e-01] [1.42045110e-01 1.21195829e-02 7.93182970e-01] [8.57954890e-01 4.87880417e-01 2.93182970e-01] [8.57954890e-01 5.12119583e-01 7.06817030e-01] [1.42045110e-01 9.87880417e-01 2.06817030e-01] [6.42045110e-01 5.12119583e-01 7.93182970e-01] [3.57954890e-01 9.87880417e-01 2.93182970e-01] [3.57954890e-01 1.21195829e-02 7.06817030e-01] [6.42045110e-01 4.87880417e-01 2.06817030e-01] [6.42309866e-01 7.06527028e-01 9.79741067e-03] [3.57690134e-01 7.93472972e-01 5.09797411e-01] [3.57690134e-01 2.06527028e-01 4.90202589e-01] [6.42309866e-01 2.93472972e-01 9.90202589e-01] [1.42309866e-01 2.06527028e-01 9.79741067e-03] [8.57690134e-01 2.93472972e-01 5.09797411e-01] [8.57690134e-01 7.06527028e-01 4.90202589e-01] [1.42309866e-01 7.93472972e-01 9.90202589e-01] [3.57690134e-01 2.93472972e-01 9.90202589e-01] [6.42309866e-01 2.06527028e-01 4.90202589e-01] [6.42309866e-01 7.93472972e-01 5.09797411e-01] [3.57690134e-01 7.06527028e-01 9.79741067e-03] [8.57690134e-01 7.93472972e-01 9.90202589e-01] [1.42309866e-01 7.06527028e-01 4.90202589e-01] [1.42309866e-01 2.93472972e-01 5.09797411e-01] [8.57690134e-01 2.06527028e-01 9.79741067e-03] [0.00000000e+00 9.48999818e-17 1.00000000e+00] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 1.00000000e+00] [5.00000000e-01 9.48999818e-17 5.00000000e-01] [6.84886886e-01 9.48999818e-17 1.00000000e+00] [3.15113114e-01 5.00000000e-01 5.00000000e-01] [1.84886886e-01 5.00000000e-01 1.00000000e+00] [8.15113114e-01 9.48999818e-17 5.00000000e-01] [3.15113114e-01 9.48999818e-17 1.00000000e+00] [6.84886886e-01 5.00000000e-01 5.00000000e-01] [8.15113114e-01 5.00000000e-01 1.00000000e+00] [1.84886886e-01 9.48999818e-17 5.00000000e-01] [2.50000000e-01 2.45884446e-01 2.50000000e-01] [7.50000000e-01 2.54115554e-01 7.50000000e-01] [7.50000000e-01 7.45884446e-01 2.50000000e-01] [2.50000000e-01 7.54115554e-01 7.50000000e-01] [7.50000000e-01 7.54115554e-01 7.50000000e-01] [2.50000000e-01 7.45884446e-01 2.50000000e-01] [2.50000000e-01 2.54115554e-01 7.50000000e-01] [7.50000000e-01 2.45884446e-01 2.50000000e-01] [1.01594453e-37 1.96511248e-01 3.02573553e-01] [3.69987815e-37 3.03488752e-01 8.02573553e-01] [0.00000000e+00 6.96511248e-01 1.97426447e-01] [0.00000000e+00 8.03488752e-01 6.97426447e-01] [5.00000000e-01 6.96511248e-01 3.02573553e-01] [5.00000000e-01 8.03488752e-01 8.02573553e-01] [5.00000000e-01 1.96511248e-01 1.97426447e-01] [5.00000000e-01 3.03488752e-01 6.97426447e-01]] cellpar = Cell([[13.040807761454715, -1.4909592577673738e-36, 0.0], [2.7623494508894022e-36, 9.192418476556634, 0.0], [0.0, 0.0, 9.196513143253172]]) forces = [[-3.80883623e-46 -1.26748687e-09 5.37227898e-11] [ 3.80883623e-46 1.26748687e-09 5.37227898e-11] [-3.80883623e-46 -1.26748687e-09 -5.37227898e-11] [ 3.80883623e-46 1.26748687e-09 -5.37227898e-11] [-3.80883623e-46 -1.26748687e-09 5.37227898e-11] [ 3.80883623e-46 1.26748687e-09 5.37227898e-11] [-3.80883623e-46 -1.26748687e-09 -5.37227898e-11] [ 3.80883623e-46 1.26748687e-09 -5.37227898e-11] [-5.59561302e-10 5.59733676e-10 -1.88019684e-10] [ 5.59561302e-10 -5.59733676e-10 -1.88019684e-10] [ 5.59561302e-10 5.59733676e-10 1.88019684e-10] [-5.59561302e-10 -5.59733676e-10 1.88019684e-10] [-5.59561302e-10 5.59733676e-10 -1.88019684e-10] [ 5.59561302e-10 -5.59733676e-10 -1.88019684e-10] [ 5.59561302e-10 5.59733676e-10 1.88019684e-10] [-5.59561302e-10 -5.59733676e-10 1.88019684e-10] [ 5.59561302e-10 -5.59733676e-10 1.88019684e-10] [-5.59561302e-10 5.59733676e-10 1.88019684e-10] [-5.59561302e-10 -5.59733676e-10 -1.88019684e-10] [ 5.59561302e-10 5.59733676e-10 -1.88019684e-10] [ 5.59561302e-10 -5.59733676e-10 1.88019684e-10] [-5.59561302e-10 5.59733676e-10 1.88019684e-10] [-5.59561302e-10 -5.59733676e-10 -1.88019684e-10] [ 5.59561302e-10 5.59733676e-10 -1.88019684e-10] [-2.28551522e-10 1.41023985e-10 8.35691506e-11] [ 2.28551522e-10 -1.41023985e-10 8.35691506e-11] [ 2.28551522e-10 1.41023985e-10 -8.35691506e-11] [-2.28551522e-10 -1.41023985e-10 -8.35691506e-11] [-2.28551522e-10 1.41023985e-10 8.35691506e-11] [ 2.28551522e-10 -1.41023985e-10 8.35691506e-11] [ 2.28551522e-10 1.41023985e-10 -8.35691506e-11] [-2.28551522e-10 -1.41023985e-10 -8.35691506e-11] [ 2.28551522e-10 -1.41023985e-10 -8.35691506e-11] [-2.28551522e-10 1.41023985e-10 -8.35691506e-11] [-2.28551522e-10 -1.41023985e-10 8.35691506e-11] [ 2.28551522e-10 1.41023985e-10 8.35691506e-11] [ 2.28551522e-10 -1.41023985e-10 -8.35691506e-11] [-2.28551522e-10 1.41023985e-10 -8.35691506e-11] [-2.28551522e-10 -1.41023985e-10 8.35691506e-11] [ 2.28551522e-10 1.41023985e-10 8.35691506e-11] [ 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] [ 3.99633168e-10 -4.56901737e-47 1.13355776e-31] [-3.99633168e-10 4.56901737e-47 -2.26711553e-31] [ 3.99633168e-10 -4.56901737e-47 0.00000000e+00] [-3.99633168e-10 4.56901737e-47 -2.26711553e-31] [-3.99633168e-10 4.56901737e-47 1.13355776e-31] [ 3.99633168e-10 -4.56901737e-47 0.00000000e+00] [-3.99633168e-10 4.56901737e-47 0.00000000e+00] [ 3.99633168e-10 -4.56901737e-47 0.00000000e+00] [ 4.01850915e-31 -5.95107783e-10 0.00000000e+00] [-8.03701829e-31 5.95107783e-10 3.40067329e-31] [-1.78831682e-46 -5.95107783e-10 0.00000000e+00] [ 5.52545008e-32 5.95107783e-10 -1.70033664e-31] [-4.82221098e-31 5.95107783e-10 0.00000000e+00] [-4.01850915e-31 -5.95107783e-10 -4.53423105e-31] [ 3.31527005e-31 5.95107783e-10 4.53423105e-31] [-1.78831682e-46 -5.95107783e-10 0.00000000e+00] [ 2.96912850e-47 9.88052820e-11 -2.38400698e-10] [-2.96912850e-47 -9.88052820e-11 -2.38400698e-10] [ 2.96912850e-47 9.88052820e-11 2.38400698e-10] [-2.96912850e-47 -9.88052820e-11 2.38400698e-10] [ 2.96912850e-47 9.88052820e-11 -2.38400698e-10] [-2.96912850e-47 -9.88052820e-11 -2.38400698e-10] [ 2.96912850e-47 9.88052820e-11 2.38400698e-10] [-2.96912850e-47 -9.88052820e-11 2.38400698e-10]] stress = [-5.90557986e-11 -3.96253795e-11 -2.90810282e-11 0.00000000e+00 0.00000000e+00 5.14110157e-35] energy per atom = -4.760200408812405 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0