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_Mendelev_2019_CuZr__MO_945018740343_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 11:07:15 -322.925998 0.587945 BFGS: 1 11:07:15 -323.055748 0.524263 BFGS: 2 11:07:15 -323.548390 0.297149 BFGS: 3 11:07:15 -323.619297 0.279821 BFGS: 4 11:07:15 -323.634127 0.278908 BFGS: 5 11:07:15 -323.744606 0.275634 BFGS: 6 11:07:15 -323.819133 0.270558 BFGS: 7 11:07:15 -323.854581 0.280647 BFGS: 8 11:07:15 -323.868590 0.283143 BFGS: 9 11:07:15 -323.918665 0.286919 BFGS: 10 11:07:15 -323.947048 0.281489 BFGS: 11 11:07:15 -323.971007 0.268419 BFGS: 12 11:07:15 -323.983138 0.257112 BFGS: 13 11:07:15 -323.997811 0.240667 BFGS: 14 11:07:15 -324.016176 0.219591 BFGS: 15 11:07:15 -324.034902 0.200221 BFGS: 16 11:07:15 -324.052277 0.182256 BFGS: 17 11:07:15 -324.068814 0.164128 BFGS: 18 11:07:15 -324.085179 0.162728 BFGS: 19 11:07:15 -324.101793 0.171837 BFGS: 20 11:07:15 -324.118597 0.183011 BFGS: 21 11:07:15 -324.135181 0.194084 BFGS: 22 11:07:16 -324.150916 0.205055 BFGS: 23 11:07:16 -324.165039 0.215890 BFGS: 24 11:07:16 -324.176771 0.226492 BFGS: 25 11:07:16 -324.185585 0.236576 BFGS: 26 11:07:16 -324.191095 0.241652 BFGS: 27 11:07:16 -324.197896 0.243088 BFGS: 28 11:07:16 -324.208991 0.240251 BFGS: 29 11:07:16 -324.220100 0.233600 BFGS: 30 11:07:16 -324.229410 0.226820 BFGS: 31 11:07:16 -324.235898 0.223660 BFGS: 32 11:07:16 -324.241962 0.222682 BFGS: 33 11:07:16 -324.248684 0.221220 BFGS: 34 11:07:16 -324.255633 0.217648 BFGS: 35 11:07:16 -324.262832 0.211682 BFGS: 36 11:07:16 -324.270028 0.203469 BFGS: 37 11:07:16 -324.276923 0.193275 BFGS: 38 11:07:16 -324.283291 0.181422 BFGS: 39 11:07:16 -324.289053 0.168268 BFGS: 40 11:07:16 -324.294284 0.154174 BFGS: 41 11:07:16 -324.299163 0.139467 BFGS: 42 11:07:16 -324.303892 0.124420 BFGS: 43 11:07:16 -324.308635 0.109231 BFGS: 44 11:07:16 -324.313484 0.094032 BFGS: 45 11:07:16 -324.318468 0.079409 BFGS: 46 11:07:16 -324.323555 0.072163 BFGS: 47 11:07:16 -324.328663 0.069395 BFGS: 48 11:07:16 -324.333653 0.065458 BFGS: 49 11:07:16 -324.338310 0.056857 BFGS: 50 11:07:16 -324.342289 0.060327 BFGS: 51 11:07:16 -324.344459 0.060388 BFGS: 52 11:07:16 -324.345808 0.052461 BFGS: 53 11:07:16 -324.347351 0.037046 BFGS: 54 11:07:16 -324.348101 0.028214 BFGS: 55 11:07:16 -324.348677 0.020365 BFGS: 56 11:07:16 -324.349002 0.012729 BFGS: 57 11:07:16 -324.349147 0.008517 BFGS: 58 11:07:16 -324.349207 0.006903 BFGS: 59 11:07:16 -324.349260 0.005639 BFGS: 60 11:07:16 -324.349304 0.006762 BFGS: 61 11:07:16 -324.349332 0.006307 BFGS: 62 11:07:16 -324.349348 0.004743 BFGS: 63 11:07:16 -324.349360 0.002632 BFGS: 64 11:07:16 -324.349370 0.001342 BFGS: 65 11:07:16 -324.349374 0.001596 BFGS: 66 11:07:16 -324.349375 0.001486 BFGS: 67 11:07:16 -324.349376 0.001224 BFGS: 68 11:07:16 -324.349377 0.001248 BFGS: 69 11:07:16 -324.349377 0.001151 BFGS: 70 11:07:16 -324.349378 0.001041 BFGS: 71 11:07:16 -324.349378 0.000995 BFGS: 72 11:07:16 -324.349378 0.001052 BFGS: 73 11:07:16 -324.349378 0.001105 BFGS: 74 11:07:16 -324.349378 0.001117 BFGS: 75 11:07:16 -324.349379 0.001080 BFGS: 76 11:07:16 -324.349379 0.001021 BFGS: 77 11:07:17 -324.349379 0.000937 BFGS: 78 11:07:17 -324.349380 0.000978 BFGS: 79 11:07:17 -324.349381 0.000942 BFGS: 80 11:07:17 -324.349382 0.000986 BFGS: 81 11:07:17 -324.349384 0.000778 BFGS: 82 11:07:17 -324.349385 0.000496 BFGS: 83 11:07:17 -324.349385 0.000393 BFGS: 84 11:07:17 -324.349385 0.000317 BFGS: 85 11:07:17 -324.349385 0.000243 BFGS: 86 11:07:17 -324.349385 0.000104 BFGS: 87 11:07:17 -324.349385 0.000037 BFGS: 88 11:07:17 -324.349385 0.000006 BFGS: 89 11:07:17 -324.349385 0.000002 BFGS: 90 11:07:17 -324.349385 0.000001 BFGS: 91 11:07:17 -324.349385 0.000000 BFGS: 92 11:07:17 -324.349385 0.000000 BFGS: 93 11:07:17 -324.349385 0.000000 Minimization converged after 93 steps. Maximum force component: 1.783817414576288e-09 eV/Angstrom Maximum stress component: 5.0746373303730794e-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 = [[2.31460262e-35 3.95351303e-01 1.03126587e-01] [2.33522594e-35 1.04648697e-01 6.03126587e-01] [0.00000000e+00 8.95351303e-01 3.96873413e-01] [0.00000000e+00 6.04648697e-01 8.96873413e-01] [5.00000000e-01 8.95351303e-01 1.03126587e-01] [5.00000000e-01 6.04648697e-01 6.03126587e-01] [5.00000000e-01 3.95351303e-01 3.96873413e-01] [5.00000000e-01 1.04648697e-01 8.96873413e-01] [8.57909718e-01 9.87997202e-01 2.06855207e-01] [1.42090282e-01 5.12002798e-01 7.06855207e-01] [1.42090282e-01 4.87997202e-01 2.93144793e-01] [8.57909718e-01 1.20027980e-02 7.93144793e-01] [3.57909718e-01 4.87997202e-01 2.06855207e-01] [6.42090282e-01 1.20027980e-02 7.06855207e-01] [6.42090282e-01 9.87997202e-01 2.93144793e-01] [3.57909718e-01 5.12002798e-01 7.93144793e-01] [1.42090282e-01 1.20027980e-02 7.93144793e-01] [8.57909718e-01 4.87997202e-01 2.93144793e-01] [8.57909718e-01 5.12002798e-01 7.06855207e-01] [1.42090282e-01 9.87997202e-01 2.06855207e-01] [6.42090282e-01 5.12002798e-01 7.93144793e-01] [3.57909718e-01 9.87997202e-01 2.93144793e-01] [3.57909718e-01 1.20027980e-02 7.06855207e-01] [6.42090282e-01 4.87997202e-01 2.06855207e-01] [6.42354934e-01 7.06566800e-01 9.74660690e-03] [3.57645066e-01 7.93433200e-01 5.09746607e-01] [3.57645066e-01 2.06566800e-01 4.90253393e-01] [6.42354934e-01 2.93433200e-01 9.90253393e-01] [1.42354934e-01 2.06566800e-01 9.74660690e-03] [8.57645066e-01 2.93433200e-01 5.09746607e-01] [8.57645066e-01 7.06566800e-01 4.90253393e-01] [1.42354934e-01 7.93433200e-01 9.90253393e-01] [3.57645066e-01 2.93433200e-01 9.90253393e-01] [6.42354934e-01 2.06566800e-01 4.90253393e-01] [6.42354934e-01 7.93433200e-01 5.09746607e-01] [3.57645066e-01 7.06566800e-01 9.74660690e-03] [8.57645066e-01 7.93433200e-01 9.90253393e-01] [1.42354934e-01 7.06566800e-01 4.90253393e-01] [1.42354934e-01 2.93433200e-01 5.09746607e-01] [8.57645066e-01 2.06566800e-01 9.74660690e-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] [6.84908766e-01 9.48999818e-17 1.00000000e+00] [3.15091234e-01 5.00000000e-01 5.00000000e-01] [1.84908766e-01 5.00000000e-01 1.00000000e+00] [8.15091234e-01 9.48999818e-17 5.00000000e-01] [3.15091234e-01 9.48999818e-17 1.00000000e+00] [6.84908766e-01 5.00000000e-01 5.00000000e-01] [8.15091234e-01 5.00000000e-01 1.00000000e+00] [1.84908766e-01 9.48999818e-17 5.00000000e-01] [2.50000000e-01 2.45972520e-01 2.50000000e-01] [7.50000000e-01 2.54027480e-01 7.50000000e-01] [7.50000000e-01 7.45972520e-01 2.50000000e-01] [2.50000000e-01 7.54027480e-01 7.50000000e-01] [7.50000000e-01 7.54027480e-01 7.50000000e-01] [2.50000000e-01 7.45972520e-01 2.50000000e-01] [2.50000000e-01 2.54027480e-01 7.50000000e-01] [7.50000000e-01 2.45972520e-01 2.50000000e-01] [0.00000000e+00 1.96506966e-01 3.02618278e-01] [6.10707798e-37 3.03493034e-01 8.02618278e-01] [0.00000000e+00 6.96506966e-01 1.97381722e-01] [9.03845034e-37 8.03493034e-01 6.97381722e-01] [5.00000000e-01 6.96506966e-01 3.02618278e-01] [5.00000000e-01 8.03493034e-01 8.02618278e-01] [5.00000000e-01 1.96506966e-01 1.97381722e-01] [5.00000000e-01 3.03493034e-01 6.97381722e-01]] cellpar = Cell([[13.03512394712669, -3.852496405722686e-37, 0.0], [-1.3964232963282478e-37, 9.189416141484356, 0.0], [0.0, 0.0, 9.193999079014748]]) forces = [[ 9.04774669e-29 -1.78381741e-09 -2.88591624e-10] [-2.05657994e-28 1.78381741e-09 -2.88591624e-10] [ 1.23394796e-28 -1.78381741e-09 2.88591624e-10] [-2.71068820e-47 1.78381741e-09 2.88591624e-10] [ 3.29052790e-28 -1.78381741e-09 -2.88591624e-10] [-3.29052790e-28 1.78381741e-09 -2.88591624e-10] [ 1.64526395e-28 -1.78381741e-09 2.88591624e-10] [ 2.05657994e-29 1.78381741e-09 2.88591624e-10] [-1.05045982e-09 7.97259630e-10 3.72458347e-10] [ 1.05045982e-09 -7.97259630e-10 3.72458347e-10] [ 1.05045982e-09 7.97259630e-10 -3.72458347e-10] [-1.05045982e-09 -7.97259630e-10 -3.72458347e-10] [-1.05045982e-09 7.97259630e-10 3.72458347e-10] [ 1.05045982e-09 -7.97259630e-10 3.72458347e-10] [ 1.05045982e-09 7.97259630e-10 -3.72458347e-10] [-1.05045982e-09 -7.97259630e-10 -3.72458347e-10] [ 1.05045982e-09 -7.97259630e-10 -3.72458347e-10] [-1.05045982e-09 7.97259630e-10 -3.72458347e-10] [-1.05045982e-09 -7.97259630e-10 3.72458347e-10] [ 1.05045982e-09 7.97259630e-10 3.72458347e-10] [ 1.05045982e-09 -7.97259630e-10 -3.72458347e-10] [-1.05045982e-09 7.97259630e-10 -3.72458347e-10] [-1.05045982e-09 -7.97259630e-10 3.72458347e-10] [ 1.05045982e-09 7.97259630e-10 3.72458347e-10] [-1.66968918e-09 -4.04195218e-10 -2.15141178e-10] [ 1.66968918e-09 4.04195218e-10 -2.15141178e-10] [ 1.66968918e-09 -4.04195218e-10 2.15141178e-10] [-1.66968918e-09 4.04195218e-10 2.15141178e-10] [-1.66968918e-09 -4.04195218e-10 -2.15141178e-10] [ 1.66968918e-09 4.04195218e-10 -2.15141178e-10] [ 1.66968918e-09 -4.04195218e-10 2.15141178e-10] [-1.66968918e-09 4.04195218e-10 2.15141178e-10] [ 1.66968918e-09 4.04195218e-10 2.15141178e-10] [-1.66968918e-09 -4.04195218e-10 2.15141178e-10] [-1.66968918e-09 4.04195218e-10 -2.15141178e-10] [ 1.66968918e-09 -4.04195218e-10 -2.15141178e-10] [ 1.66968918e-09 4.04195218e-10 2.15141178e-10] [-1.66968918e-09 -4.04195218e-10 2.15141178e-10] [-1.66968918e-09 4.04195218e-10 -2.15141178e-10] [ 1.66968918e-09 -4.04195218e-10 -2.15141178e-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] [ 7.82888940e-10 2.89966845e-28 0.00000000e+00] [-7.82888940e-10 -1.15986738e-28 0.00000000e+00] [ 7.82888940e-10 1.07831421e-28 -2.17583593e-29] [-7.82888940e-10 -1.15986738e-28 2.90111457e-29] [-7.82888940e-10 -5.79933691e-29 0.00000000e+00] [ 7.82888940e-10 -2.31380756e-47 5.80222915e-29] [-7.82888940e-10 2.31380756e-47 2.90111457e-29] [ 7.82888940e-10 -2.31380756e-47 5.80222915e-29] [ 4.11315987e-29 -3.75879066e-10 -1.16044583e-28] [-5.71185673e-48 3.75879066e-10 -2.32089166e-28] [-3.29052790e-28 -3.75879066e-10 1.16044583e-28] [ 1.64526395e-28 3.75879066e-10 0.00000000e+00] [-8.22631974e-29 3.75879066e-10 5.80222915e-29] [ 5.71185673e-48 -3.75879066e-10 2.32089166e-28] [-4.93579184e-28 3.75879066e-10 -2.90111457e-28] [-1.64526395e-28 -3.75879066e-10 0.00000000e+00] [ 1.35737493e-47 -8.93245131e-10 1.32078754e-10] [-1.35737493e-47 8.93245131e-10 1.32078754e-10] [ 1.64526395e-28 -8.93245131e-10 -1.32078754e-10] [-1.64526395e-28 8.93245131e-10 -1.32078754e-10] [ 1.35737493e-47 -8.93245131e-10 1.32078754e-10] [-1.35737493e-47 8.93245131e-10 1.32078754e-10] [ 1.64526395e-28 -8.93245131e-10 -1.32078754e-10] [-1.64526395e-28 8.93245131e-10 -1.32078754e-10]] stress = [-5.07463733e-11 -3.29684937e-11 -2.94711966e-11 0.00000000e+00 0.00000000e+00 -3.37184273e-30] energy per atom = -4.769843900298716 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0