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 13:34:29 -322.925998 0.5879 BFGS: 1 13:34:30 -323.055748 0.5243 BFGS: 2 13:34:30 -323.548390 0.2971 BFGS: 3 13:34:31 -323.619297 0.2798 BFGS: 4 13:34:32 -323.634127 0.2789 BFGS: 5 13:34:33 -323.744606 0.2756 BFGS: 6 13:34:35 -323.819133 0.2706 BFGS: 7 13:34:36 -323.854581 0.2806 BFGS: 8 13:34:36 -323.868590 0.2831 BFGS: 9 13:34:36 -323.918665 0.2869 BFGS: 10 13:34:36 -323.947048 0.2815 BFGS: 11 13:34:37 -323.971007 0.2684 BFGS: 12 13:34:37 -323.983138 0.2571 BFGS: 13 13:34:37 -323.997811 0.2407 BFGS: 14 13:34:37 -324.016176 0.2196 BFGS: 15 13:34:37 -324.034902 0.2002 BFGS: 16 13:34:37 -324.052277 0.1823 BFGS: 17 13:34:37 -324.068814 0.1641 BFGS: 18 13:34:37 -324.085179 0.1627 BFGS: 19 13:34:37 -324.101793 0.1718 BFGS: 20 13:34:37 -324.118597 0.1830 BFGS: 21 13:34:37 -324.135181 0.1941 BFGS: 22 13:34:37 -324.150916 0.2051 BFGS: 23 13:34:37 -324.165039 0.2159 BFGS: 24 13:34:37 -324.176771 0.2265 BFGS: 25 13:34:37 -324.185585 0.2366 BFGS: 26 13:34:37 -324.191095 0.2417 BFGS: 27 13:34:37 -324.197896 0.2431 BFGS: 28 13:34:37 -324.208991 0.2403 BFGS: 29 13:34:37 -324.220100 0.2336 BFGS: 30 13:34:37 -324.229410 0.2268 BFGS: 31 13:34:38 -324.235898 0.2237 BFGS: 32 13:34:38 -324.241962 0.2227 BFGS: 33 13:34:38 -324.248684 0.2212 BFGS: 34 13:34:38 -324.255633 0.2176 BFGS: 35 13:34:38 -324.262832 0.2117 BFGS: 36 13:34:38 -324.270028 0.2035 BFGS: 37 13:34:38 -324.276923 0.1933 BFGS: 38 13:34:38 -324.283291 0.1814 BFGS: 39 13:34:38 -324.289053 0.1683 BFGS: 40 13:34:38 -324.294284 0.1542 BFGS: 41 13:34:38 -324.299163 0.1395 BFGS: 42 13:34:38 -324.303892 0.1244 BFGS: 43 13:34:38 -324.308635 0.1092 BFGS: 44 13:34:38 -324.313484 0.0940 BFGS: 45 13:34:38 -324.318468 0.0794 BFGS: 46 13:34:38 -324.323555 0.0722 BFGS: 47 13:34:38 -324.328663 0.0694 BFGS: 48 13:34:38 -324.333653 0.0655 BFGS: 49 13:34:38 -324.338310 0.0569 BFGS: 50 13:34:38 -324.342289 0.0603 BFGS: 51 13:34:38 -324.344459 0.0604 BFGS: 52 13:34:39 -324.345808 0.0525 BFGS: 53 13:34:39 -324.347351 0.0370 BFGS: 54 13:34:39 -324.348101 0.0282 BFGS: 55 13:34:39 -324.348677 0.0204 BFGS: 56 13:34:39 -324.349002 0.0127 BFGS: 57 13:34:39 -324.349147 0.0085 BFGS: 58 13:34:39 -324.349207 0.0069 BFGS: 59 13:34:39 -324.349260 0.0056 BFGS: 60 13:34:39 -324.349304 0.0068 BFGS: 61 13:34:39 -324.349332 0.0063 BFGS: 62 13:34:39 -324.349348 0.0047 BFGS: 63 13:34:40 -324.349360 0.0026 BFGS: 64 13:34:40 -324.349370 0.0013 BFGS: 65 13:34:41 -324.349374 0.0016 BFGS: 66 13:34:41 -324.349375 0.0015 BFGS: 67 13:34:41 -324.349376 0.0012 BFGS: 68 13:34:41 -324.349377 0.0012 BFGS: 69 13:34:41 -324.349377 0.0012 BFGS: 70 13:34:41 -324.349378 0.0010 BFGS: 71 13:34:41 -324.349378 0.0010 BFGS: 72 13:34:41 -324.349378 0.0011 BFGS: 73 13:34:41 -324.349378 0.0011 BFGS: 74 13:34:41 -324.349378 0.0011 BFGS: 75 13:34:41 -324.349379 0.0011 BFGS: 76 13:34:41 -324.349379 0.0010 BFGS: 77 13:34:41 -324.349379 0.0009 BFGS: 78 13:34:41 -324.349380 0.0010 BFGS: 79 13:34:41 -324.349381 0.0009 BFGS: 80 13:34:41 -324.349382 0.0010 BFGS: 81 13:34:41 -324.349384 0.0008 BFGS: 82 13:34:41 -324.349385 0.0005 BFGS: 83 13:34:41 -324.349385 0.0004 BFGS: 84 13:34:42 -324.349385 0.0003 BFGS: 85 13:34:42 -324.349385 0.0002 BFGS: 86 13:34:42 -324.349385 0.0001 BFGS: 87 13:34:42 -324.349385 0.0000 BFGS: 88 13:34:42 -324.349385 0.0000 BFGS: 89 13:34:42 -324.349385 0.0000 BFGS: 90 13:34:42 -324.349385 0.0000 BFGS: 91 13:34:42 -324.349385 0.0000 BFGS: 92 13:34:42 -324.349385 0.0000 BFGS: 93 13:34:42 -324.349385 0.0000 Minimization converged after 93 steps. Maximum force component: 1.7647752358314108e-09 eV/Angstrom Maximum stress component: 5.0656991315687947e-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 3.95351303e-01 1.03126587e-01] [1.27909193e-34 1.04648697e-01 6.03126587e-01] [0.00000000e+00 8.95351303e-01 3.96873413e-01] [7.62591380e-33 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] [4.09047422e-69 9.48999818e-17 1.00000000e+00] [1.84218582e-53 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] [8.25200600e-33 3.03493034e-01 8.02618278e-01] [0.00000000e+00 6.96506966e-01 1.97381722e-01] [2.20697223e-33 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([[13.03512394712342, -4.875518526743165e-37, 0.0], [1.7905146797076152e-37, 9.189416141485639, 0.0], [0.0, 0.0, 9.193999079014523]]) forces = [[-3.43858186e-47 -1.76477524e-09 -2.99040688e-10] [ 7.19802977e-29 1.76477524e-09 -2.99040688e-10] [ 2.46789592e-28 -1.76477524e-09 2.99040688e-10] [ 2.26223793e-28 1.76477524e-09 2.99040688e-10] [-3.43858186e-47 -1.76477524e-09 -2.99040688e-10] [ 3.43858186e-47 1.76477524e-09 -2.99040688e-10] [ 3.49618589e-28 -1.76477524e-09 2.99040688e-10] [ 1.50387408e-28 1.76477524e-09 2.99040688e-10] [-1.04761934e-09 8.00938915e-10 3.67215550e-10] [ 1.04761934e-09 -8.00938915e-10 3.67215550e-10] [ 1.04761934e-09 8.00938915e-10 -3.67215550e-10] [-1.04761934e-09 -8.00938915e-10 -3.67215550e-10] [-1.04761934e-09 8.00938915e-10 3.67215550e-10] [ 1.04761934e-09 -8.00938915e-10 3.67215550e-10] [ 1.04761934e-09 8.00938915e-10 -3.67215550e-10] [-1.04761934e-09 -8.00938915e-10 -3.67215550e-10] [ 1.04761934e-09 -8.00938915e-10 -3.67215550e-10] [-1.04761934e-09 8.00938915e-10 -3.67215550e-10] [-1.04761934e-09 -8.00938915e-10 3.67215550e-10] [ 1.04761934e-09 8.00938915e-10 3.67215550e-10] [ 1.04761934e-09 -8.00938915e-10 -3.67215550e-10] [-1.04761934e-09 8.00938915e-10 -3.67215550e-10] [-1.04761934e-09 -8.00938915e-10 3.67215550e-10] [ 1.04761934e-09 8.00938915e-10 3.67215550e-10] [-1.66401169e-09 -4.06911699e-10 -2.08737400e-10] [ 1.66401169e-09 4.06911699e-10 -2.08737400e-10] [ 1.66401169e-09 -4.06911699e-10 2.08737400e-10] [-1.66401169e-09 4.06911699e-10 2.08737400e-10] [-1.66401169e-09 -4.06911699e-10 -2.08737400e-10] [ 1.66401169e-09 4.06911699e-10 -2.08737400e-10] [ 1.66401169e-09 -4.06911699e-10 2.08737400e-10] [-1.66401169e-09 4.06911699e-10 2.08737400e-10] [ 1.66401169e-09 4.06911699e-10 2.08737400e-10] [-1.66401169e-09 -4.06911699e-10 2.08737400e-10] [-1.66401169e-09 4.06911699e-10 -2.08737400e-10] [ 1.66401169e-09 -4.06911699e-10 -2.08737400e-10] [ 1.66401169e-09 4.06911699e-10 2.08737400e-10] [-1.66401169e-09 -4.06911699e-10 2.08737400e-10] [-1.66401169e-09 4.06911699e-10 -2.08737400e-10] [ 1.66401169e-09 -4.06911699e-10 -2.08737400e-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] [ 7.99253271e-10 8.69900536e-29 -5.22200623e-28] [-7.99253271e-10 -5.79933691e-29 -1.74066874e-28] [ 7.99253271e-10 -2.98944156e-47 -2.32089166e-28] [-7.99253271e-10 -5.79933691e-29 4.06156040e-28] [-7.99253271e-10 -1.15986738e-28 -3.48133749e-28] [ 7.99253271e-10 -2.98944156e-47 2.32089166e-28] [-7.99253271e-10 -5.79933691e-29 1.16044583e-28] [ 7.99253271e-10 8.33654681e-29 2.32089166e-28] [-1.64526395e-28 -3.79352558e-10 0.00000000e+00] [ 7.39150685e-48 3.79352558e-10 1.16044583e-28] [-7.39150685e-48 -3.79352558e-10 -1.16044583e-28] [ 7.39150685e-48 3.79352558e-10 8.70334372e-29] [-1.64526395e-28 3.79352558e-10 1.16044583e-28] [-7.39150685e-48 -3.79352558e-10 0.00000000e+00] [-3.08486990e-28 3.79352558e-10 1.30550156e-28] [ 2.05657994e-29 -3.79352558e-10 3.98903254e-29] [ 1.64526395e-28 -9.13869766e-10 1.42738419e-10] [ 1.78063242e-47 9.13869766e-10 1.42738419e-10] [-4.11315987e-28 -9.13869766e-10 -1.42738419e-10] [ 2.36506693e-28 9.13869766e-10 -1.42738419e-10] [ 1.64526395e-28 -9.13869766e-10 1.42738419e-10] [ 1.78063242e-47 9.13869766e-10 1.42738419e-10] [-3.29052790e-28 -9.13869766e-10 -1.42738419e-10] [ 2.46789592e-28 9.13869766e-10 -1.42738419e-10]] stress = [-5.06569913e-11 -3.30561790e-11 -2.98900146e-11 0.00000000e+00 0.00000000e+00 -1.68592137e-30] energy per atom = -4.769843900297686 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0