element(s): ['Au', 'Cu'] AFLOW prototype label: AB_oI40_74_5e_5e Parameter names: ['a', 'b/a', 'c/a', 'z1', 'z2', 'z3', 'z4', 'z5', 'z6', 'z7', 'z8', 'z9', 'z10'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.0749', '0.87332204', '10.101205', '0.77498935', '0.675153', '0.87483193', '0.57516893', '0.97365054', '0.27489507', '0.17506105', '0.37475932', '0.075451031', '0.47648355'] model name: EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_AlAgAuCuNiPdPt__MO_115316750986_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Au', 'Au', 'Au', 'Au', 'Au', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu'] representative atom coordinates = [[0. 0.25 0.97501065] [0. 0.25 0.074847 ] [0. 0.25 0.87516807] [0. 0.25 0.17483107] [0. 0.25 0.77634946] [0. 0.25 0.47510493] [0. 0.25 0.57493895] [0. 0.25 0.37524068] [0. 0.25 0.67454897] [0. 0.25 0.27351645]] spacegroup = 74 cell = [[3.5587, 0, 0], [0, 4.0749, 0], [0, 0, 41.1614]] ========================================= Step Time Energy fmax BFGS: 0 16:20:38 -145.267595 1.0277 BFGS: 1 16:20:39 -145.306319 1.0183 BFGS: 2 16:20:39 -145.433516 0.9859 BFGS: 3 16:20:39 -145.554012 0.9525 BFGS: 4 16:20:39 -145.668042 0.9183 BFGS: 5 16:20:39 -145.775845 0.8833 BFGS: 6 16:20:39 -145.877665 0.8476 BFGS: 7 16:20:40 -145.973736 0.8113 BFGS: 8 16:20:40 -146.064283 0.7744 BFGS: 9 16:20:40 -146.149510 0.7370 BFGS: 10 16:20:40 -146.229600 0.6990 BFGS: 11 16:20:40 -146.304708 0.6604 BFGS: 12 16:20:40 -146.374964 0.6214 BFGS: 13 16:20:40 -146.440469 0.5819 BFGS: 14 16:20:41 -146.501301 0.5419 BFGS: 15 16:20:41 -146.557512 0.5015 BFGS: 16 16:20:41 -146.609137 0.4607 BFGS: 17 16:20:41 -146.656190 0.4195 BFGS: 18 16:20:41 -146.698672 0.3780 BFGS: 19 16:20:41 -146.736634 0.3361 BFGS: 20 16:20:41 -146.769965 0.2939 BFGS: 21 16:20:41 -146.798651 0.2515 BFGS: 22 16:20:41 -146.822678 0.2088 BFGS: 23 16:20:41 -146.842025 0.1856 BFGS: 24 16:20:41 -146.856707 0.1769 BFGS: 25 16:20:41 -146.866825 0.1607 BFGS: 26 16:20:41 -146.872748 0.1444 BFGS: 27 16:20:41 -146.875384 0.1502 BFGS: 28 16:20:41 -146.881188 0.1441 BFGS: 29 16:20:41 -146.883627 0.1258 BFGS: 30 16:20:41 -146.884724 0.1100 BFGS: 31 16:20:41 -146.885525 0.1016 BFGS: 32 16:20:41 -146.887326 0.0915 BFGS: 33 16:20:41 -146.890230 0.0934 BFGS: 34 16:20:41 -146.894160 0.0958 BFGS: 35 16:20:41 -146.897806 0.1160 BFGS: 36 16:20:41 -146.901550 0.1275 BFGS: 37 16:20:41 -146.905978 0.1416 BFGS: 38 16:20:41 -146.911256 0.1520 BFGS: 39 16:20:41 -146.917343 0.1587 BFGS: 40 16:20:41 -146.923368 0.1616 BFGS: 41 16:20:41 -146.929380 0.1681 BFGS: 42 16:20:41 -146.935395 0.1734 BFGS: 43 16:20:41 -146.941380 0.1771 BFGS: 44 16:20:41 -146.947328 0.1795 BFGS: 45 16:20:41 -146.953224 0.1807 BFGS: 46 16:20:41 -146.959047 0.1808 BFGS: 47 16:20:41 -146.964782 0.1800 BFGS: 48 16:20:41 -146.970411 0.1783 BFGS: 49 16:20:41 -146.975920 0.1759 BFGS: 50 16:20:41 -146.981298 0.1727 BFGS: 51 16:20:41 -146.986531 0.1690 BFGS: 52 16:20:41 -146.991611 0.1647 BFGS: 53 16:20:41 -146.996527 0.1598 BFGS: 54 16:20:41 -147.001271 0.1545 BFGS: 55 16:20:41 -147.005835 0.1488 BFGS: 56 16:20:41 -147.010212 0.1427 BFGS: 57 16:20:41 -147.014395 0.1363 BFGS: 58 16:20:41 -147.018378 0.1295 BFGS: 59 16:20:41 -147.022156 0.1225 BFGS: 60 16:20:41 -147.025723 0.1151 BFGS: 61 16:20:42 -147.029076 0.1075 BFGS: 62 16:20:42 -147.032208 0.0997 BFGS: 63 16:20:42 -147.035118 0.0916 BFGS: 64 16:20:42 -147.037801 0.0833 BFGS: 65 16:20:42 -147.040255 0.0748 BFGS: 66 16:20:42 -147.042477 0.0661 BFGS: 67 16:20:42 -147.044467 0.0571 BFGS: 68 16:20:42 -147.046223 0.0520 BFGS: 69 16:20:42 -147.047748 0.0554 BFGS: 70 16:20:42 -147.049046 0.0588 BFGS: 71 16:20:42 -147.050125 0.0621 BFGS: 72 16:20:42 -147.051004 0.0653 BFGS: 73 16:20:42 -147.051724 0.0684 BFGS: 74 16:20:42 -147.052396 0.0713 BFGS: 75 16:20:42 -147.053135 0.0727 BFGS: 76 16:20:42 -147.054548 0.0721 BFGS: 77 16:20:42 -147.056219 0.0668 BFGS: 78 16:20:42 -147.057168 0.0607 BFGS: 79 16:20:42 -147.057814 0.0542 BFGS: 80 16:20:42 -147.058297 0.0480 BFGS: 81 16:20:42 -147.058863 0.0450 BFGS: 82 16:20:42 -147.060045 0.0480 BFGS: 83 16:20:42 -147.061255 0.0474 BFGS: 84 16:20:42 -147.062076 0.0437 BFGS: 85 16:20:42 -147.062793 0.0409 BFGS: 86 16:20:42 -147.063490 0.0415 BFGS: 87 16:20:42 -147.064085 0.0454 BFGS: 88 16:20:42 -147.065227 0.0488 BFGS: 89 16:20:42 -147.066359 0.0457 BFGS: 90 16:20:42 -147.067455 0.0450 BFGS: 91 16:20:42 -147.068450 0.0453 BFGS: 92 16:20:42 -147.069637 0.0398 BFGS: 93 16:20:42 -147.071065 0.0326 BFGS: 94 16:20:42 -147.072235 0.0329 BFGS: 95 16:20:42 -147.073284 0.0253 BFGS: 96 16:20:42 -147.073966 0.0097 BFGS: 97 16:20:42 -147.074098 0.0064 BFGS: 98 16:20:42 -147.074137 0.0054 BFGS: 99 16:20:42 -147.074144 0.0045 BFGS: 100 16:20:42 -147.074149 0.0033 BFGS: 101 16:20:42 -147.074155 0.0019 BFGS: 102 16:20:43 -147.074158 0.0019 BFGS: 103 16:20:43 -147.074159 0.0014 BFGS: 104 16:20:43 -147.074160 0.0012 BFGS: 105 16:20:43 -147.074161 0.0009 BFGS: 106 16:20:43 -147.074161 0.0004 BFGS: 107 16:20:43 -147.074161 0.0004 BFGS: 108 16:20:43 -147.074161 0.0003 BFGS: 109 16:20:43 -147.074161 0.0002 BFGS: 110 16:20:43 -147.074161 0.0001 BFGS: 111 16:20:43 -147.074161 0.0001 BFGS: 112 16:20:43 -147.074161 0.0000 BFGS: 113 16:20:43 -147.074161 0.0000 BFGS: 114 16:20:43 -147.074161 0.0000 BFGS: 115 16:20:43 -147.074161 0.0000 BFGS: 116 16:20:43 -147.074161 0.0000 BFGS: 117 16:20:43 -147.074161 0.0000 BFGS: 118 16:20:43 -147.074161 0.0000 BFGS: 119 16:20:43 -147.074161 0.0000 BFGS: 120 16:20:43 -147.074161 0.0000 BFGS: 121 16:20:43 -147.074161 0.0000 BFGS: 122 16:20:43 -147.074161 0.0000 BFGS: 123 16:20:43 -147.074161 0.0000 Minimization converged after 123 steps. Maximum force component: 9.017300140402881e-09 eV/Angstrom Maximum stress component: 9.030776767435757e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu'] basis = [[1.07417046e-35 2.50000000e-01 9.75022818e-01] [4.85078764e-35 7.50000000e-01 2.49771824e-02] [5.00000000e-01 7.50000000e-01 4.75022818e-01] [5.00000000e-01 2.50000000e-01 5.24977182e-01] [5.63169701e-37 2.50000000e-01 7.49309883e-02] [3.12954421e-36 7.50000000e-01 9.25069012e-01] [5.00000000e-01 7.50000000e-01 5.74930988e-01] [5.00000000e-01 2.50000000e-01 4.25069012e-01] [0.00000000e+00 2.50000000e-01 8.75114666e-01] [5.28972458e-38 7.50000000e-01 1.24885334e-01] [5.00000000e-01 7.50000000e-01 3.75114666e-01] [5.00000000e-01 2.50000000e-01 6.24885334e-01] [0.00000000e+00 2.50000000e-01 1.74872130e-01] [7.79907211e-37 7.50000000e-01 8.25127870e-01] [5.00000000e-01 7.50000000e-01 6.74872130e-01] [5.00000000e-01 2.50000000e-01 3.25127870e-01] [0.00000000e+00 2.50000000e-01 7.75450853e-01] [1.37064478e-38 7.50000000e-01 2.24549147e-01] [5.00000000e-01 7.50000000e-01 2.75450853e-01] [5.00000000e-01 2.50000000e-01 7.24549147e-01] [4.40824731e-38 2.50000000e-01 4.75022926e-01] [6.35939287e-38 7.50000000e-01 5.24977074e-01] [5.00000000e-01 7.50000000e-01 9.75022926e-01] [5.00000000e-01 2.50000000e-01 2.49770739e-02] [1.83292171e-37 2.50000000e-01 5.74932092e-01] [0.00000000e+00 7.50000000e-01 4.25067908e-01] [5.00000000e-01 7.50000000e-01 7.49320924e-02] [5.00000000e-01 2.50000000e-01 9.25067908e-01] [0.00000000e+00 2.50000000e-01 3.75115962e-01] [0.00000000e+00 7.50000000e-01 6.24884038e-01] [5.00000000e-01 7.50000000e-01 8.75115962e-01] [5.00000000e-01 2.50000000e-01 1.24884038e-01] [3.64403249e-37 2.50000000e-01 6.74783510e-01] [7.06214965e-38 7.50000000e-01 3.25216490e-01] [5.00000000e-01 7.50000000e-01 1.74783510e-01] [5.00000000e-01 2.50000000e-01 8.25216490e-01] [0.00000000e+00 2.50000000e-01 2.74584669e-01] [1.39658405e-37 7.50000000e-01 7.25415331e-01] [5.00000000e-01 7.50000000e-01 7.74584669e-01] [5.00000000e-01 2.50000000e-01 2.25415331e-01]] cellpar = Cell([[3.678377495586964, -2.3106850980248194e-37, 0.0], [-6.846363701013104e-37, 3.8751354035444563, 0.0], [0.0, 0.0, 38.862665169282536]]) forces = [[-1.13348758e-32 3.58235487e-32 6.06084569e-09] [ 0.00000000e+00 0.00000000e+00 -6.06084569e-09] [-1.13348758e-32 7.12034820e-70 6.06084569e-09] [ 2.10969870e-69 -1.19411829e-32 -6.06084569e-09] [-2.26697516e-32 -4.77647316e-32 2.68721858e-09] [ 2.26697516e-32 4.77647316e-32 -2.68721858e-09] [-2.26697516e-32 1.42406964e-69 2.68721858e-09] [ 2.26697516e-32 -1.42406964e-69 -2.68721858e-09] [-3.37551792e-68 1.91058926e-31 -3.46251748e-09] [ 3.37551792e-68 -1.91058926e-31 3.46251748e-09] [ 1.13348758e-32 1.91058926e-31 -3.46251748e-09] [ 3.37551792e-68 -1.91058926e-31 3.46251748e-09] [ 0.00000000e+00 0.00000000e+00 -8.62303305e-10] [ 1.13348758e-32 -9.55294632e-32 8.62303305e-10] [ 4.21939740e-69 -2.38823658e-32 -8.62303305e-10] [ 0.00000000e+00 0.00000000e+00 8.62303305e-10] [-2.26697516e-32 4.77647316e-32 -3.26306047e-09] [ 0.00000000e+00 0.00000000e+00 3.26306047e-09] [-8.43879479e-69 4.77647316e-32 -3.26306047e-09] [ 5.66743789e-33 -3.56017410e-70 3.26306047e-09] [ 9.06790063e-32 4.77647316e-32 9.01730014e-09] [ 2.83371895e-32 -4.77647316e-32 -9.01730014e-09] [ 9.06790063e-32 3.88088444e-32 9.01730014e-09] [ 2.24483673e-32 -4.77647316e-32 -9.01730014e-09] [ 0.00000000e+00 0.00000000e+00 -2.11063868e-09] [ 0.00000000e+00 0.00000000e+00 2.11063868e-09] [ 0.00000000e+00 0.00000000e+00 -2.11063868e-09] [ 1.13348758e-32 -7.12034820e-70 2.11063868e-09] [-1.68775896e-68 9.55294632e-32 1.76444938e-09] [ 1.68775896e-68 -9.55294632e-32 -1.76444938e-09] [-3.37551792e-68 1.91058926e-31 1.76444938e-09] [-7.08429737e-33 -1.91058926e-31 -1.76444938e-09] [ 1.98360326e-32 -1.24606093e-69 4.44215777e-09] [ 2.26697516e-32 -1.42406964e-69 -4.44215777e-09] [ 2.26697516e-32 -1.42406964e-69 4.44215777e-09] [ 0.00000000e+00 0.00000000e+00 -4.44215777e-09] [ 1.89504955e-32 9.55294632e-32 -6.04624187e-10] [ 1.47678909e-68 -8.35882803e-32 6.04624187e-10] [-1.68775896e-68 9.55294632e-32 -6.04624187e-10] [ 1.68775896e-68 -9.55294632e-32 6.04624187e-10]] stress = [9.03077677e-11 3.35429478e-11 5.12702658e-11 0.00000000e+00 0.00000000e+00 1.08090442e-34] energy per atom = -3.6768540306637036 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0