element(s): ['Cu', 'Si'] AFLOW prototype label: A15B4_cI76_220_ae_c Parameter names: ['a', 'x2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.7137', '0.20577948', '0.16193009', '0.9609475', '0.11301793'] model name: MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cu', 'Cu', 'Si'] representative atom coordinates = [[0.375 0. 0.25 ] [0.66193009 0.4609475 0.61301793] [0.20577948 0.20577948 0.20577948]] spacegroup = 220 cell = [[9.7137, 0, 0], [0, 9.7137, 0], [0, 0, 9.7137]] ========================================= Step Time Energy fmax BFGS: 0 00:13:51 -262.203905 1.671935 BFGS: 1 00:13:52 -263.271648 1.612970 BFGS: 2 00:13:53 -265.128646 1.506913 BFGS: 3 00:13:53 -266.581366 1.417462 BFGS: 4 00:13:54 -267.817595 1.329572 BFGS: 5 00:13:54 -268.958470 1.224765 BFGS: 6 00:13:55 -269.543933 1.104777 BFGS: 7 00:13:55 -269.672710 1.105365 BFGS: 8 00:13:56 -269.937357 1.085649 BFGS: 9 00:13:56 -270.157101 1.064069 BFGS: 10 00:13:57 -270.344821 1.042522 BFGS: 11 00:13:57 -270.509137 1.021209 BFGS: 12 00:13:58 -270.656875 1.000042 BFGS: 13 00:13:58 -270.793240 0.978900 BFGS: 14 00:13:59 -270.921993 0.957679 BFGS: 15 00:13:59 -271.045718 0.936308 BFGS: 16 00:14:00 -271.166121 0.914743 BFGS: 17 00:14:00 -271.284281 0.892959 BFGS: 18 00:14:01 -271.400854 0.870945 BFGS: 19 00:14:01 -271.516212 0.848701 BFGS: 20 00:14:02 -271.630544 0.826231 BFGS: 21 00:14:02 -271.743917 0.803543 BFGS: 22 00:14:03 -271.856320 0.780650 BFGS: 23 00:14:04 -271.967693 0.757562 BFGS: 24 00:14:04 -272.077941 0.734294 BFGS: 25 00:14:05 -272.186947 0.710860 BFGS: 26 00:14:05 -272.294575 0.687276 BFGS: 27 00:14:06 -272.400675 0.663559 BFGS: 28 00:14:06 -272.505088 0.639726 BFGS: 29 00:14:07 -272.607642 0.615795 BFGS: 30 00:14:07 -272.708139 0.591786 BFGS: 31 00:14:07 -272.806350 0.567719 BFGS: 32 00:14:08 -272.902072 0.543616 BFGS: 33 00:14:08 -272.995103 0.519501 BFGS: 34 00:14:09 -273.085240 0.495394 BFGS: 35 00:14:09 -273.172283 0.471318 BFGS: 36 00:14:10 -273.256040 0.447292 BFGS: 37 00:14:10 -273.336330 0.423337 BFGS: 38 00:14:11 -273.412984 0.399467 BFGS: 39 00:14:11 -273.485850 0.375698 BFGS: 40 00:14:12 -273.554792 0.352042 BFGS: 41 00:14:12 -273.619690 0.328509 BFGS: 42 00:14:13 -273.680439 0.305109 BFGS: 43 00:14:13 -273.736949 0.281848 BFGS: 44 00:14:14 -273.789144 0.258732 BFGS: 45 00:14:14 -273.836959 0.235765 BFGS: 46 00:14:15 -273.880336 0.212951 BFGS: 47 00:14:15 -273.919228 0.190295 BFGS: 48 00:14:16 -273.953591 0.167800 BFGS: 49 00:14:16 -273.983387 0.145472 BFGS: 50 00:14:17 -274.008580 0.123318 BFGS: 51 00:14:17 -274.029140 0.101351 BFGS: 52 00:14:18 -274.045046 0.079587 BFGS: 53 00:14:18 -274.056297 0.058062 BFGS: 54 00:14:19 -274.062966 0.039084 BFGS: 55 00:14:20 -274.065394 0.033556 BFGS: 56 00:14:20 -274.066759 0.031720 BFGS: 57 00:14:21 -274.073413 0.045948 BFGS: 58 00:14:21 -274.082492 0.064858 BFGS: 59 00:14:22 -274.095759 0.085975 BFGS: 60 00:14:23 -274.107628 0.092420 BFGS: 61 00:14:23 -274.117880 0.081457 BFGS: 62 00:14:24 -274.129600 0.063278 BFGS: 63 00:14:24 -274.141731 0.048187 BFGS: 64 00:14:25 -274.148109 0.031200 BFGS: 65 00:14:25 -274.151956 0.014055 BFGS: 66 00:14:26 -274.153133 0.005074 BFGS: 67 00:14:27 -274.153160 0.003359 BFGS: 68 00:14:27 -274.153175 0.002833 BFGS: 69 00:14:28 -274.153180 0.001687 BFGS: 70 00:14:28 -274.153182 0.000433 BFGS: 71 00:14:29 -274.153182 0.000134 BFGS: 72 00:14:29 -274.153182 0.000055 BFGS: 73 00:14:30 -274.153182 0.000016 BFGS: 74 00:14:30 -274.153182 0.000002 BFGS: 75 00:14:31 -274.153182 0.000000 BFGS: 76 00:14:32 -274.153182 0.000000 BFGS: 77 00:14:32 -274.153182 0.000000 Minimization converged after 77 steps. Maximum force component: 2.536798854506444e-10 eV/Angstrom Maximum stress component: 4.775442212773045e-12 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', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[3.75000000e-01 2.93667262e-33 2.50000000e-01] [1.25000000e-01 3.00310021e-32 7.50000000e-01] [6.25000000e-01 5.00000000e-01 2.50000000e-01] [8.75000000e-01 5.00000000e-01 7.50000000e-01] [2.50000000e-01 3.75000000e-01 0.00000000e+00] [7.50000000e-01 1.25000000e-01 8.13737886e-33] [2.50000000e-01 6.25000000e-01 5.00000000e-01] [7.50000000e-01 8.75000000e-01 5.00000000e-01] [0.00000000e+00 2.50000000e-01 3.75000000e-01] [1.35872441e-33 7.50000000e-01 1.25000000e-01] [5.00000000e-01 2.50000000e-01 6.25000000e-01] [5.00000000e-01 7.50000000e-01 8.75000000e-01] [6.63724013e-01 4.53839254e-01 5.99694285e-01] [8.36275987e-01 5.46160746e-01 9.96942846e-02] [3.36275987e-01 9.53839254e-01 9.00305715e-01] [1.63724013e-01 4.61607465e-02 4.00305715e-01] [5.99694285e-01 6.63724013e-01 4.53839254e-01] [9.96942846e-02 8.36275987e-01 5.46160746e-01] [9.00305715e-01 3.36275987e-01 9.53839254e-01] [4.00305715e-01 1.63724013e-01 4.61607465e-02] [4.53839254e-01 5.99694285e-01 6.63724013e-01] [5.46160746e-01 9.96942846e-02 8.36275987e-01] [9.53839254e-01 9.00305715e-01 3.36275987e-01] [4.61607465e-02 4.00305715e-01 1.63724013e-01] [7.03839254e-01 9.13724013e-01 8.49694285e-01] [7.96160746e-01 8.62759869e-02 3.49694285e-01] [2.03839254e-01 5.86275987e-01 1.50305715e-01] [2.96160746e-01 4.13724013e-01 6.50305715e-01] [9.13724013e-01 8.49694285e-01 7.03839254e-01] [8.62759869e-02 3.49694285e-01 7.96160746e-01] [5.86275987e-01 1.50305715e-01 2.03839254e-01] [4.13724013e-01 6.50305715e-01 2.96160746e-01] [8.49694285e-01 7.03839254e-01 9.13724013e-01] [3.49694285e-01 7.96160746e-01 8.62759869e-02] [1.50305715e-01 2.03839254e-01 5.86275987e-01] [6.50305715e-01 2.96160746e-01 4.13724013e-01] [1.63724013e-01 9.53839254e-01 9.96942846e-02] [3.36275987e-01 4.61607465e-02 5.99694285e-01] [8.36275987e-01 4.53839254e-01 4.00305715e-01] [6.63724013e-01 5.46160746e-01 9.00305715e-01] [9.96942846e-02 1.63724013e-01 9.53839254e-01] [5.99694285e-01 3.36275987e-01 4.61607465e-02] [4.00305715e-01 8.36275987e-01 4.53839254e-01] [9.00305715e-01 6.63724013e-01 5.46160746e-01] [9.53839254e-01 9.96942846e-02 1.63724013e-01] [4.61607465e-02 5.99694285e-01 3.36275987e-01] [4.53839254e-01 4.00305715e-01 8.36275987e-01] [5.46160746e-01 9.00305715e-01 6.63724013e-01] [2.03839254e-01 4.13724013e-01 3.49694285e-01] [2.96160746e-01 5.86275987e-01 8.49694285e-01] [7.03839254e-01 8.62759869e-02 6.50305715e-01] [7.96160746e-01 9.13724013e-01 1.50305715e-01] [4.13724013e-01 3.49694285e-01 2.03839254e-01] [5.86275987e-01 8.49694285e-01 2.96160746e-01] [8.62759869e-02 6.50305715e-01 7.03839254e-01] [9.13724013e-01 1.50305715e-01 7.96160746e-01] [3.49694285e-01 2.03839254e-01 4.13724013e-01] [8.49694285e-01 2.96160746e-01 5.86275987e-01] [6.50305715e-01 7.03839254e-01 8.62759869e-02] [1.50305715e-01 7.96160746e-01 9.13724013e-01] [1.91703741e-01 1.91703741e-01 1.91703741e-01] [3.08296259e-01 8.08296259e-01 6.91703741e-01] [8.08296259e-01 6.91703741e-01 3.08296259e-01] [6.91703741e-01 3.08296259e-01 8.08296259e-01] [4.41703741e-01 4.41703741e-01 4.41703741e-01] [5.82962590e-02 5.58296259e-01 9.41703741e-01] [9.41703741e-01 5.82962590e-02 5.58296259e-01] [5.58296259e-01 9.41703741e-01 5.82962590e-02] [6.91703741e-01 6.91703741e-01 6.91703741e-01] [8.08296259e-01 3.08296259e-01 1.91703741e-01] [3.08296259e-01 1.91703741e-01 8.08296259e-01] [1.91703741e-01 8.08296259e-01 3.08296259e-01] [9.41703741e-01 9.41703741e-01 9.41703741e-01] [5.58296259e-01 5.82962590e-02 4.41703741e-01] [4.41703741e-01 5.58296259e-01 5.82962590e-02] [5.82962590e-02 4.41703741e-01 5.58296259e-01]] cellpar = Cell([[10.075041574178519, -2.802989008207117e-32, -1.94859986599414e-32], [2.9312393125541934e-33, 10.075041574178519, -2.8460637698369747e-19], [-5.034240950553272e-32, -2.846063769837475e-19, 10.075041574178519]]) forces = [[ 2.89763776e-31 1.65579300e-31 -8.27896502e-32] [-4.13948251e-32 2.06974125e-31 -2.06974125e-32] [ 6.41594122e-64 7.24409439e-32 -1.24184475e-31] [-4.13948251e-31 1.24184475e-31 1.86276713e-31] [ 2.69066363e-31 -8.27896502e-32 1.65579300e-31] [-1.65579300e-31 8.27896502e-32 8.27896502e-32] [ 4.13948251e-32 -2.48368951e-31 -8.27896502e-32] [-5.17435314e-32 5.79527551e-31 -4.13948251e-32] [ 1.86276713e-31 6.20922376e-32 3.31158601e-31] [ 3.10461188e-32 -2.06974125e-32 -4.13948251e-31] [ 8.27896502e-32 -1.24184475e-31 1.44881888e-31] [ 1.03487063e-31 1.24184475e-31 7.03712026e-31] [-1.99241068e-10 2.20237767e-10 -2.53679885e-10] [ 1.99241068e-10 -2.20237767e-10 -2.53679885e-10] [ 1.99241068e-10 2.20237767e-10 2.53679885e-10] [-1.99241068e-10 -2.20237767e-10 2.53679885e-10] [-2.53679885e-10 -1.99241068e-10 2.20237767e-10] [-2.53679885e-10 1.99241068e-10 -2.20237767e-10] [ 2.53679885e-10 1.99241068e-10 2.20237767e-10] [ 2.53679885e-10 -1.99241068e-10 -2.20237767e-10] [ 2.20237767e-10 -2.53679885e-10 -1.99241068e-10] [-2.20237767e-10 -2.53679885e-10 1.99241068e-10] [ 2.20237767e-10 2.53679885e-10 1.99241068e-10] [-2.20237767e-10 2.53679885e-10 -1.99241068e-10] [ 2.20237767e-10 -1.99241068e-10 -2.53679885e-10] [-2.20237767e-10 1.99241068e-10 -2.53679885e-10] [ 2.20237767e-10 1.99241068e-10 2.53679885e-10] [-2.20237767e-10 -1.99241068e-10 2.53679885e-10] [-1.99241068e-10 -2.53679885e-10 2.20237767e-10] [ 1.99241068e-10 -2.53679885e-10 -2.20237767e-10] [ 1.99241068e-10 2.53679885e-10 2.20237767e-10] [-1.99241068e-10 2.53679885e-10 -2.20237767e-10] [-2.53679885e-10 2.20237767e-10 -1.99241068e-10] [-2.53679885e-10 -2.20237767e-10 1.99241068e-10] [ 2.53679885e-10 2.20237767e-10 1.99241068e-10] [ 2.53679885e-10 -2.20237767e-10 -1.99241068e-10] [-1.99241068e-10 2.20237767e-10 -2.53679885e-10] [ 1.99241068e-10 -2.20237767e-10 -2.53679885e-10] [ 1.99241068e-10 2.20237767e-10 2.53679885e-10] [-1.99241068e-10 -2.20237767e-10 2.53679885e-10] [-2.53679885e-10 -1.99241068e-10 2.20237767e-10] [-2.53679885e-10 1.99241068e-10 -2.20237767e-10] [ 2.53679885e-10 1.99241068e-10 2.20237767e-10] [ 2.53679885e-10 -1.99241068e-10 -2.20237767e-10] [ 2.20237767e-10 -2.53679885e-10 -1.99241068e-10] [-2.20237767e-10 -2.53679885e-10 1.99241068e-10] [ 2.20237767e-10 2.53679885e-10 1.99241068e-10] [-2.20237767e-10 2.53679885e-10 -1.99241068e-10] [ 2.20237767e-10 -1.99241068e-10 -2.53679885e-10] [-2.20237767e-10 1.99241068e-10 -2.53679885e-10] [ 2.20237767e-10 1.99241068e-10 2.53679885e-10] [-2.20237767e-10 -1.99241068e-10 2.53679885e-10] [-1.99241068e-10 -2.53679885e-10 2.20237767e-10] [ 1.99241068e-10 -2.53679885e-10 -2.20237767e-10] [ 1.99241068e-10 2.53679885e-10 2.20237767e-10] [-1.99241068e-10 2.53679885e-10 -2.20237767e-10] [-2.53679885e-10 2.20237767e-10 -1.99241068e-10] [-2.53679885e-10 -2.20237767e-10 1.99241068e-10] [ 2.53679885e-10 2.20237767e-10 1.99241068e-10] [ 2.53679885e-10 -2.20237767e-10 -1.99241068e-10] [ 1.45238435e-10 1.45238435e-10 1.45238435e-10] [-1.45238435e-10 -1.45238435e-10 1.45238435e-10] [-1.45238435e-10 1.45238435e-10 -1.45238435e-10] [ 1.45238435e-10 -1.45238435e-10 -1.45238435e-10] [ 1.45238435e-10 1.45238435e-10 1.45238435e-10] [-1.45238435e-10 -1.45238435e-10 1.45238435e-10] [ 1.45238435e-10 -1.45238435e-10 -1.45238435e-10] [-1.45238435e-10 1.45238435e-10 -1.45238435e-10] [ 1.45238435e-10 1.45238435e-10 1.45238435e-10] [-1.45238435e-10 -1.45238435e-10 1.45238435e-10] [-1.45238435e-10 1.45238435e-10 -1.45238435e-10] [ 1.45238435e-10 -1.45238435e-10 -1.45238435e-10] [ 1.45238435e-10 1.45238435e-10 1.45238435e-10] [-1.45238435e-10 -1.45238435e-10 1.45238435e-10] [ 1.45238435e-10 -1.45238435e-10 -1.45238435e-10] [-1.45238435e-10 1.45238435e-10 -1.45238435e-10]] stress = [ 4.77544221e-12 4.77544221e-12 4.77544221e-12 1.52177529e-27 -2.53288986e-60 -5.60232828e-61] energy per atom = -3.6072787098873236 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0