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: Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000 ==== 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 16:34:20 -262.203905 1.671935 BFGS: 1 16:34:21 -263.271648 1.612970 BFGS: 2 16:34:21 -265.128646 1.506912 BFGS: 3 16:34:22 -266.581366 1.417462 BFGS: 4 16:34:23 -267.817595 1.329572 BFGS: 5 16:34:24 -268.958470 1.224764 BFGS: 6 16:34:26 -269.543933 1.104777 BFGS: 7 16:34:27 -269.672710 1.105365 BFGS: 8 16:34:29 -269.937357 1.085649 BFGS: 9 16:34:30 -270.157101 1.064069 BFGS: 10 16:34:32 -270.344821 1.042522 BFGS: 11 16:34:34 -270.509137 1.021209 BFGS: 12 16:34:35 -270.656875 1.000042 BFGS: 13 16:34:37 -270.793240 0.978900 BFGS: 14 16:34:38 -270.921993 0.957679 BFGS: 15 16:34:40 -271.045718 0.936308 BFGS: 16 16:34:43 -271.166121 0.914743 BFGS: 17 16:34:44 -271.284281 0.892959 BFGS: 18 16:34:45 -271.400854 0.870945 BFGS: 19 16:34:45 -271.516212 0.848701 BFGS: 20 16:34:46 -271.630544 0.826231 BFGS: 21 16:34:47 -271.743916 0.803543 BFGS: 22 16:34:47 -271.856320 0.780650 BFGS: 23 16:34:48 -271.967693 0.757562 BFGS: 24 16:34:48 -272.077941 0.734294 BFGS: 25 16:34:49 -272.186947 0.710860 BFGS: 26 16:34:49 -272.294574 0.687276 BFGS: 27 16:34:51 -272.400675 0.663559 BFGS: 28 16:34:52 -272.505088 0.639726 BFGS: 29 16:34:54 -272.607642 0.615795 BFGS: 30 16:34:56 -272.708139 0.591786 BFGS: 31 16:34:59 -272.806349 0.567719 BFGS: 32 16:35:02 -272.902072 0.543616 BFGS: 33 16:35:03 -272.995103 0.519501 BFGS: 34 16:35:04 -273.085240 0.495394 BFGS: 35 16:35:05 -273.172283 0.471318 BFGS: 36 16:35:06 -273.256040 0.447292 BFGS: 37 16:35:07 -273.336330 0.423336 BFGS: 38 16:35:09 -273.412984 0.399467 BFGS: 39 16:35:10 -273.485850 0.375698 BFGS: 40 16:35:12 -273.554792 0.352042 BFGS: 41 16:35:14 -273.619690 0.328509 BFGS: 42 16:35:17 -273.680439 0.305109 BFGS: 43 16:35:18 -273.736949 0.281848 BFGS: 44 16:35:20 -273.789144 0.258732 BFGS: 45 16:35:23 -273.836959 0.235765 BFGS: 46 16:35:24 -273.880336 0.212951 BFGS: 47 16:35:25 -273.919228 0.190295 BFGS: 48 16:35:25 -273.953591 0.167800 BFGS: 49 16:35:26 -273.983387 0.145472 BFGS: 50 16:35:27 -274.008580 0.123318 BFGS: 51 16:35:27 -274.029140 0.101351 BFGS: 52 16:35:28 -274.045046 0.079587 BFGS: 53 16:35:29 -274.056297 0.058062 BFGS: 54 16:35:29 -274.062966 0.039084 BFGS: 55 16:35:30 -274.065394 0.033556 BFGS: 56 16:35:31 -274.066759 0.031720 BFGS: 57 16:35:32 -274.073413 0.045948 BFGS: 58 16:35:33 -274.082492 0.064858 BFGS: 59 16:35:34 -274.095759 0.085975 BFGS: 60 16:35:34 -274.107628 0.092419 BFGS: 61 16:35:35 -274.117880 0.081456 BFGS: 62 16:35:35 -274.129600 0.063278 BFGS: 63 16:35:36 -274.141731 0.048187 BFGS: 64 16:35:36 -274.148109 0.031200 BFGS: 65 16:35:38 -274.151956 0.014055 BFGS: 66 16:35:39 -274.153133 0.005074 BFGS: 67 16:35:40 -274.153160 0.003359 BFGS: 68 16:35:41 -274.153175 0.002833 BFGS: 69 16:35:42 -274.153180 0.001687 BFGS: 70 16:35:43 -274.153182 0.000433 BFGS: 71 16:35:44 -274.153182 0.000134 BFGS: 72 16:35:44 -274.153182 0.000055 BFGS: 73 16:35:45 -274.153182 0.000016 BFGS: 74 16:35:46 -274.153182 0.000002 BFGS: 75 16:35:48 -274.153182 0.000000 BFGS: 76 16:35:48 -274.153182 0.000000 BFGS: 77 16:35:49 -274.153182 0.000000 Minimization converged after 77 steps. Maximum force component: 2.5367695508350034e-10 eV/Angstrom Maximum stress component: 4.775108249387499e-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 1.87526499e-32 2.50000000e-01] [1.25000000e-01 0.00000000e+00 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 6.48983144e-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] [1.77406235e-32 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, -4.123081558443072e-32, 6.873108731350003e-33], [-5.091799578823667e-33, 10.075041574178519, 5.224651518652683e-18], [-1.0073487650758743e-32, 5.224651518652671e-18, 10.075041574178519]]) forces = [[ 1.27030369e-30 -1.03487063e-31 4.13948251e-32] [ 4.96737901e-31 -5.95050611e-32 -4.13948251e-32] [-2.15253090e-30 1.03487063e-31 -1.65579300e-31] [-1.65579300e-31 -2.06974125e-32 -1.34533182e-31] [ 2.06974125e-31 -5.79527551e-31 8.79640033e-32] [-1.65579300e-31 -3.46681660e-31 -6.20922376e-32] [-1.51349829e-31 -1.65579300e-31 -5.17435314e-32] [-2.48368951e-31 -4.96737901e-31 -2.57595208e-49] [-1.34209784e-32 -1.16422946e-31 -5.79527551e-31] [-8.27896502e-32 -8.27896502e-32 4.96737901e-31] [ 1.12542181e-31 -1.65579300e-31 1.65579300e-31] [ 6.61826480e-64 -1.65579300e-31 -5.78233963e-31] [-1.99233471e-10 2.20239167e-10 -2.53676955e-10] [ 1.99233471e-10 -2.20239167e-10 -2.53676955e-10] [ 1.99233471e-10 2.20239167e-10 2.53676955e-10] [-1.99233471e-10 -2.20239167e-10 2.53676955e-10] [-2.53676955e-10 -1.99233471e-10 2.20239167e-10] [-2.53676955e-10 1.99233471e-10 -2.20239167e-10] [ 2.53676955e-10 1.99233471e-10 2.20239167e-10] [ 2.53676955e-10 -1.99233471e-10 -2.20239167e-10] [ 2.20239167e-10 -2.53676955e-10 -1.99233471e-10] [-2.20239167e-10 -2.53676955e-10 1.99233471e-10] [ 2.20239167e-10 2.53676955e-10 1.99233471e-10] [-2.20239167e-10 2.53676955e-10 -1.99233471e-10] [ 2.20239167e-10 -1.99233471e-10 -2.53676955e-10] [-2.20239167e-10 1.99233471e-10 -2.53676955e-10] [ 2.20239167e-10 1.99233471e-10 2.53676955e-10] [-2.20239167e-10 -1.99233471e-10 2.53676955e-10] [-1.99233471e-10 -2.53676955e-10 2.20239167e-10] [ 1.99233471e-10 -2.53676955e-10 -2.20239167e-10] [ 1.99233471e-10 2.53676955e-10 2.20239167e-10] [-1.99233471e-10 2.53676955e-10 -2.20239167e-10] [-2.53676955e-10 2.20239167e-10 -1.99233471e-10] [-2.53676955e-10 -2.20239167e-10 1.99233471e-10] [ 2.53676955e-10 2.20239167e-10 1.99233471e-10] [ 2.53676955e-10 -2.20239167e-10 -1.99233471e-10] [-1.99233471e-10 2.20239167e-10 -2.53676955e-10] [ 1.99233471e-10 -2.20239167e-10 -2.53676955e-10] [ 1.99233471e-10 2.20239167e-10 2.53676955e-10] [-1.99233471e-10 -2.20239167e-10 2.53676955e-10] [-2.53676955e-10 -1.99233471e-10 2.20239167e-10] [-2.53676955e-10 1.99233471e-10 -2.20239167e-10] [ 2.53676955e-10 1.99233471e-10 2.20239167e-10] [ 2.53676955e-10 -1.99233471e-10 -2.20239167e-10] [ 2.20239167e-10 -2.53676955e-10 -1.99233471e-10] [-2.20239167e-10 -2.53676955e-10 1.99233471e-10] [ 2.20239167e-10 2.53676955e-10 1.99233471e-10] [-2.20239167e-10 2.53676955e-10 -1.99233471e-10] [ 2.20239167e-10 -1.99233471e-10 -2.53676955e-10] [-2.20239167e-10 1.99233471e-10 -2.53676955e-10] [ 2.20239167e-10 1.99233471e-10 2.53676955e-10] [-2.20239167e-10 -1.99233471e-10 2.53676955e-10] [-1.99233471e-10 -2.53676955e-10 2.20239167e-10] [ 1.99233471e-10 -2.53676955e-10 -2.20239167e-10] [ 1.99233471e-10 2.53676955e-10 2.20239167e-10] [-1.99233471e-10 2.53676955e-10 -2.20239167e-10] [-2.53676955e-10 2.20239167e-10 -1.99233471e-10] [-2.53676955e-10 -2.20239167e-10 1.99233471e-10] [ 2.53676955e-10 2.20239167e-10 1.99233471e-10] [ 2.53676955e-10 -2.20239167e-10 -1.99233471e-10] [ 1.45221654e-10 1.45221654e-10 1.45221654e-10] [-1.45221654e-10 -1.45221654e-10 1.45221654e-10] [-1.45221654e-10 1.45221654e-10 -1.45221654e-10] [ 1.45221654e-10 -1.45221654e-10 -1.45221654e-10] [ 1.45221654e-10 1.45221654e-10 1.45221654e-10] [-1.45221654e-10 -1.45221654e-10 1.45221654e-10] [ 1.45221654e-10 -1.45221654e-10 -1.45221654e-10] [-1.45221654e-10 1.45221654e-10 -1.45221654e-10] [ 1.45221654e-10 1.45221654e-10 1.45221654e-10] [-1.45221654e-10 -1.45221654e-10 1.45221654e-10] [-1.45221654e-10 1.45221654e-10 -1.45221654e-10] [ 1.45221654e-10 -1.45221654e-10 -1.45221654e-10] [ 1.45221654e-10 1.45221654e-10 1.45221654e-10] [-1.45221654e-10 -1.45221654e-10 1.45221654e-10] [ 1.45221654e-10 -1.45221654e-10 -1.45221654e-10] [-1.45221654e-10 1.45221654e-10 -1.45221654e-10]] stress = [4.77510825e-12 4.77510825e-12 4.77510825e-12 1.38030577e-28 1.61906954e-34 2.65588518e-51] energy per atom = -3.6072787098873413 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0