element(s): ['Al', 'Pt'] AFLOW prototype label: A3B2_hP10_164_abcd_2d Parameter names: ['a', 'c/a', 'z3', 'z4', 'z5', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.1124', '2.6878951', '0.22831489', '0.33657854', '0.10567094', '0.59254441'] model name: EAM_Dynamo_ZhouJohnsonWadley_2004_CuAgAuNiPdPtAlPbFeMoTaWMgCoTiZr__MO_870117231765_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Al', 'Al', 'Pt', 'Pt'] representative atom coordinates = [[0. 0. 0. ] [0. 0. 0.5 ] [0. 0. 0.22831489] [0.33333333 0.66666667 0.66342146] [0.33333333 0.66666667 0.89432906] [0.33333333 0.66666667 0.40745559]] spacegroup = 164 cell = [[4.1124, 0, 0], [-2.0562, 3.5614428705231, 0], [0, 0, 11.0537]] ========================================= Step Time Energy fmax BFGS: 0 14:52:54 -39.388208 0.672875 BFGS: 1 14:52:54 -39.403758 0.630631 BFGS: 2 14:52:54 -39.468812 0.429988 BFGS: 3 14:52:54 -39.511045 0.292512 BFGS: 4 14:52:54 -39.535972 0.333974 BFGS: 5 14:52:54 -39.551207 0.355765 BFGS: 6 14:52:54 -39.565528 0.364936 BFGS: 7 14:52:54 -39.590785 0.371996 BFGS: 8 14:52:54 -39.619525 0.310685 BFGS: 9 14:52:54 -39.647839 0.185449 BFGS: 10 14:52:54 -39.658741 0.122995 BFGS: 11 14:52:54 -39.659571 0.118036 BFGS: 12 14:52:54 -39.660742 0.113953 BFGS: 13 14:52:54 -39.663812 0.107729 BFGS: 14 14:52:54 -39.668640 0.107883 BFGS: 15 14:52:54 -39.674505 0.155246 BFGS: 16 14:52:54 -39.679972 0.178721 BFGS: 17 14:52:54 -39.685016 0.176985 BFGS: 18 14:52:54 -39.690012 0.160842 BFGS: 19 14:52:54 -39.695351 0.181792 BFGS: 20 14:52:54 -39.700985 0.196640 BFGS: 21 14:52:54 -39.706767 0.208206 BFGS: 22 14:52:54 -39.713537 0.228209 BFGS: 23 14:52:54 -39.721340 0.245050 BFGS: 24 14:52:54 -39.729803 0.258006 BFGS: 25 14:52:54 -39.738367 0.267094 BFGS: 26 14:52:54 -39.746565 0.272441 BFGS: 27 14:52:55 -39.754379 0.273171 BFGS: 28 14:52:55 -39.761753 0.269519 BFGS: 29 14:52:55 -39.768668 0.262013 BFGS: 30 14:52:55 -39.775153 0.250932 BFGS: 31 14:52:55 -39.781285 0.235808 BFGS: 32 14:52:55 -39.787263 0.214534 BFGS: 33 14:52:55 -39.793756 0.179728 BFGS: 34 14:52:55 -39.799895 0.158555 BFGS: 35 14:52:55 -39.808894 0.173315 BFGS: 36 14:52:55 -39.815222 0.153454 BFGS: 37 14:52:55 -39.819824 0.109926 BFGS: 38 14:52:55 -39.823944 0.109198 BFGS: 39 14:52:55 -39.827253 0.125776 BFGS: 40 14:52:55 -39.831904 0.129258 BFGS: 41 14:52:55 -39.837986 0.115603 BFGS: 42 14:52:55 -39.843680 0.100198 BFGS: 43 14:52:55 -39.848840 0.099333 BFGS: 44 14:52:55 -39.854748 0.113587 BFGS: 45 14:52:55 -39.863073 0.126865 BFGS: 46 14:52:55 -39.874210 0.143219 BFGS: 47 14:52:55 -39.888666 0.160764 BFGS: 48 14:52:55 -39.906707 0.176438 BFGS: 49 14:52:55 -39.928341 0.189053 BFGS: 50 14:52:55 -39.953518 0.200768 BFGS: 51 14:52:55 -39.982294 0.215330 BFGS: 52 14:52:55 -40.014797 0.234852 BFGS: 53 14:52:55 -40.051134 0.258618 BFGS: 54 14:52:55 -40.091329 0.284223 BFGS: 55 14:52:55 -40.135284 0.309009 BFGS: 56 14:52:55 -40.182756 0.330710 BFGS: 57 14:52:55 -40.233381 0.347447 BFGS: 58 14:52:55 -40.286742 0.357402 BFGS: 59 14:52:55 -40.342528 0.358419 BFGS: 60 14:52:55 -40.401155 0.347557 BFGS: 61 14:52:55 -40.461281 0.322186 BFGS: 62 14:52:56 -40.519543 0.285538 BFGS: 63 14:52:56 -40.570540 0.254116 BFGS: 64 14:52:56 -40.610941 0.251621 BFGS: 65 14:52:56 -40.644647 0.281379 BFGS: 66 14:52:56 -40.677580 0.322062 BFGS: 67 14:52:56 -40.708492 0.340520 BFGS: 68 14:52:56 -40.744063 0.365704 BFGS: 69 14:52:56 -40.775565 0.366021 BFGS: 70 14:52:56 -40.815312 0.379418 BFGS: 71 14:52:56 -40.863378 0.402441 BFGS: 72 14:52:56 -40.911323 0.418135 BFGS: 73 14:52:56 -40.961101 0.436221 BFGS: 74 14:52:56 -41.012436 0.458993 BFGS: 75 14:52:56 -41.066503 0.487797 BFGS: 76 14:52:56 -41.124306 0.526991 BFGS: 77 14:52:56 -41.187267 0.571395 BFGS: 78 14:52:56 -41.254781 0.604852 BFGS: 79 14:52:56 -41.323750 0.603979 BFGS: 80 14:52:56 -41.387771 0.556620 BFGS: 81 14:52:56 -41.445949 0.476968 BFGS: 82 14:52:56 -41.496580 0.528404 BFGS: 83 14:52:56 -41.539123 0.566962 BFGS: 84 14:52:56 -41.574072 0.587303 BFGS: 85 14:52:56 -41.602847 0.585547 BFGS: 86 14:52:56 -41.627810 0.555078 BFGS: 87 14:52:56 -41.652007 0.481159 BFGS: 88 14:52:56 -41.671898 0.379372 BFGS: 89 14:52:56 -41.690066 0.255692 BFGS: 90 14:52:56 -41.705455 0.116605 BFGS: 91 14:52:56 -41.713537 0.036553 BFGS: 92 14:52:56 -41.715392 0.027419 BFGS: 93 14:52:56 -41.715983 0.012537 BFGS: 94 14:52:56 -41.716191 0.007126 BFGS: 95 14:52:56 -41.716303 0.004976 BFGS: 96 14:52:56 -41.716331 0.001946 BFGS: 97 14:52:56 -41.716335 0.000532 BFGS: 98 14:52:57 -41.716335 0.000191 BFGS: 99 14:52:57 -41.716335 0.000097 BFGS: 100 14:52:57 -41.716335 0.000018 BFGS: 101 14:52:57 -41.716335 0.000002 BFGS: 102 14:52:57 -41.716335 0.000000 BFGS: 103 14:52:57 -41.716335 0.000000 BFGS: 104 14:52:57 -41.716335 0.000000 Minimization converged after 104 steps. Maximum force component: 5.362050061102092e-09 eV/Angstrom Maximum stress component: 7.500589923823182e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Pt', 'Pt', 'Pt', 'Pt'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [7.88113434e-50 1.57622687e-49 5.00000000e-01] [1.33413681e-34 0.00000000e+00 2.52647044e-01] [0.00000000e+00 6.14549059e-35 7.47352956e-01] [3.33333333e-01 6.66666667e-01 6.15282373e-01] [6.66666667e-01 3.33333333e-01 3.84717627e-01] [3.33333333e-01 6.66666667e-01 9.10587639e-01] [6.66666667e-01 3.33333333e-01 8.94123610e-02] [3.33333333e-01 6.66666667e-01 1.80777522e-01] [6.66666667e-01 3.33333333e-01 8.19222478e-01]] cellpar = Cell([[4.385906701725704, -9.792523356098201e-18, 3.555041294721092e-35], [-2.192953350862852, 3.79830662232288, 7.0113454614192e-35], [1.0204094437585745e-34, 2.7958307459785086e-34, 10.065034778616248]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 5.40604739e-32 -1.48945303e-43 -5.36205006e-09] [-1.80201580e-32 3.12118292e-32 5.36205006e-09] [-9.91108689e-32 6.24236583e-32 9.11596411e-10] [ 1.35151185e-31 -1.24847317e-31 -9.11596411e-10] [-2.16241896e-31 7.98381150e-44 2.87416735e-09] [-2.91427730e-44 -1.24847317e-31 -2.87416735e-09] [-3.60403159e-32 -7.75576112e-44 -2.79208913e-09] [ 7.20806319e-32 7.75575307e-44 2.79208913e-09]] stress = [ 4.27189617e-11 4.27189617e-11 7.50058992e-11 -8.59773176e-34 -1.48917082e-33 8.52976033e-27] energy per atom = -4.171633494376712 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0