element(s): ['Mg', 'Pb'] AFLOW prototype label: A2B_oP12_62_2c_c Parameter names: ['a', 'b/a', 'c/a', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.68', '0.5924349', '1.1389193', '0.95680111', '0.31974292', '0.87093684', '0.9423381', '0.76124368', '0.62641446'] model name: MEAM_LAMMPS_KimLee_2017_MgPb__MO_325675357262_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Mg', 'Mg', 'Pb'] representative atom coordinates = [[0.95680111 0.25 0.31974292] [0.87093684 0.25 0.9423381 ] [0.76124368 0.25 0.62641446]] spacegroup = 62 cell = [[7.68, 0, 0], [0, 4.5499, 0], [0, 0, 8.7469]] ========================================= Step Time Energy fmax BFGS: 0 09:59:36 -20.344059 0.262783 BFGS: 1 09:59:36 -20.348959 0.255167 BFGS: 2 09:59:36 -20.400375 0.143250 BFGS: 3 09:59:36 -20.425511 0.141567 BFGS: 4 09:59:37 -20.430325 0.172311 BFGS: 5 09:59:37 -20.434535 0.180898 BFGS: 6 09:59:37 -20.452377 0.179767 BFGS: 7 09:59:37 -20.472591 0.174306 BFGS: 8 09:59:37 -20.491734 0.185988 BFGS: 9 09:59:37 -20.506942 0.211252 BFGS: 10 09:59:37 -20.515950 0.226692 BFGS: 11 09:59:37 -20.524553 0.225339 BFGS: 12 09:59:37 -20.541557 0.206713 BFGS: 13 09:59:37 -20.562087 0.201208 BFGS: 14 09:59:37 -20.580131 0.214855 BFGS: 15 09:59:37 -20.595942 0.225092 BFGS: 16 09:59:37 -20.609992 0.233805 BFGS: 17 09:59:37 -20.624068 0.244964 BFGS: 18 09:59:37 -20.650107 0.264422 BFGS: 19 09:59:37 -20.697088 0.348884 BFGS: 20 09:59:37 -20.779102 0.476328 BFGS: 21 09:59:38 -20.904792 0.589667 BFGS: 22 09:59:38 -21.052484 0.605665 BFGS: 23 09:59:38 -21.169581 0.537482 BFGS: 24 09:59:38 -21.241926 0.478894 BFGS: 25 09:59:38 -21.286338 0.463792 BFGS: 26 09:59:38 -21.327120 0.447154 BFGS: 27 09:59:38 -21.372594 0.422665 BFGS: 28 09:59:38 -21.428232 0.386163 BFGS: 29 09:59:38 -21.494979 0.336354 BFGS: 30 09:59:38 -21.568704 0.273406 BFGS: 31 09:59:38 -21.636865 0.203598 BFGS: 32 09:59:38 -21.688714 0.211038 BFGS: 33 09:59:39 -21.720743 0.236379 BFGS: 34 09:59:39 -21.732128 0.252750 BFGS: 35 09:59:39 -21.741699 0.259754 BFGS: 36 09:59:39 -21.755405 0.272796 BFGS: 37 09:59:39 -21.763362 0.277495 BFGS: 38 09:59:39 -21.794294 0.252053 BFGS: 39 09:59:39 -21.812518 0.256233 BFGS: 40 09:59:40 -21.828277 0.257072 BFGS: 41 09:59:40 -21.844102 0.252925 BFGS: 42 09:59:40 -21.860358 0.245403 BFGS: 43 09:59:40 -21.875859 0.238633 BFGS: 44 09:59:40 -21.890711 0.232447 BFGS: 45 09:59:40 -21.904946 0.226465 BFGS: 46 09:59:40 -21.918629 0.220434 BFGS: 47 09:59:40 -21.931997 0.214669 BFGS: 48 09:59:40 -21.944992 0.209273 BFGS: 49 09:59:40 -21.957620 0.203942 BFGS: 50 09:59:40 -21.969908 0.198434 BFGS: 51 09:59:40 -21.981905 0.198056 BFGS: 52 09:59:41 -21.993666 0.213662 BFGS: 53 09:59:41 -22.005252 0.228615 BFGS: 54 09:59:41 -22.016556 0.242530 BFGS: 55 09:59:41 -22.027588 0.255091 BFGS: 56 09:59:41 -22.038427 0.265989 BFGS: 57 09:59:41 -22.049173 0.274863 BFGS: 58 09:59:41 -22.059936 0.281308 BFGS: 59 09:59:41 -22.070825 0.284890 BFGS: 60 09:59:41 -22.081936 0.285156 BFGS: 61 09:59:41 -22.093330 0.281648 BFGS: 62 09:59:42 -22.105024 0.273891 BFGS: 63 09:59:42 -22.116971 0.261380 BFGS: 64 09:59:42 -22.129046 0.243515 BFGS: 65 09:59:42 -22.140867 0.219472 BFGS: 66 09:59:42 -22.152297 0.196060 BFGS: 67 09:59:42 -22.163459 0.202864 BFGS: 68 09:59:43 -22.173737 0.203035 BFGS: 69 09:59:43 -22.180662 0.191063 BFGS: 70 09:59:43 -22.193043 0.159789 BFGS: 71 09:59:43 -22.201523 0.145499 BFGS: 72 09:59:43 -22.209664 0.140357 BFGS: 73 09:59:43 -22.222543 0.142909 BFGS: 74 09:59:43 -22.236593 0.150588 BFGS: 75 09:59:43 -22.251339 0.158713 BFGS: 76 09:59:43 -22.267443 0.166464 BFGS: 77 09:59:43 -22.284664 0.173909 BFGS: 78 09:59:43 -22.301848 0.180957 BFGS: 79 09:59:43 -22.319483 0.186906 BFGS: 80 09:59:43 -22.338263 0.188439 BFGS: 81 09:59:43 -22.358658 0.181725 BFGS: 82 09:59:43 -22.381930 0.162010 BFGS: 83 09:59:43 -22.403952 0.160105 BFGS: 84 09:59:43 -22.421179 0.151534 BFGS: 85 09:59:43 -22.441117 0.145565 BFGS: 86 09:59:43 -22.449632 0.164948 BFGS: 87 09:59:43 -22.453070 0.179074 BFGS: 88 09:59:43 -22.455247 0.175243 BFGS: 89 09:59:43 -22.459328 0.156126 BFGS: 90 09:59:43 -22.466080 0.113483 BFGS: 91 09:59:43 -22.472807 0.067963 BFGS: 92 09:59:43 -22.478252 0.073701 BFGS: 93 09:59:43 -22.482199 0.067392 BFGS: 94 09:59:43 -22.483108 0.056003 BFGS: 95 09:59:44 -22.483390 0.047398 BFGS: 96 09:59:44 -22.483580 0.040507 BFGS: 97 09:59:44 -22.483743 0.036343 BFGS: 98 09:59:44 -22.484087 0.030074 BFGS: 99 09:59:44 -22.484695 0.020876 BFGS: 100 09:59:44 -22.485574 0.021969 BFGS: 101 09:59:44 -22.486268 0.014913 BFGS: 102 09:59:44 -22.486499 0.004508 BFGS: 103 09:59:44 -22.486525 0.000660 BFGS: 104 09:59:44 -22.486527 0.000145 BFGS: 105 09:59:44 -22.486527 0.000048 BFGS: 106 09:59:45 -22.486527 0.000007 BFGS: 107 09:59:45 -22.486527 0.000001 BFGS: 108 09:59:45 -22.486527 0.000000 BFGS: 109 09:59:45 -22.486527 0.000000 BFGS: 110 09:59:45 -22.486527 0.000000 BFGS: 111 09:59:45 -22.486527 0.000000 Minimization converged after 111 steps. Maximum force component: 2.5072423159443365e-09 eV/Angstrom Maximum stress component: 1.4390501224372614e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Pb', 'Pb', 'Pb', 'Pb'] basis = [[0.85959322 0.25 0.33048213] [0.64040678 0.75 0.83048213] [0.14040678 0.75 0.66951787] [0.35959322 0.25 0.16951787] [0.83013424 0.25 0.99269092] [0.66986576 0.75 0.49269092] [0.16986576 0.75 0.00730908] [0.33013424 0.25 0.50730908] [0.80408162 0.25 0.66492087] [0.69591838 0.75 0.16492087] [0.19591838 0.75 0.33507913] [0.30408162 0.25 0.83507913]] cellpar = Cell([[5.681660791453442, -7.1198594506837986e-37, 0.0], [-6.497473343340868e-37, 5.080898753441431, 0.0], [0.0, 0.0, 9.74345183193085]]) forces = [[-3.55194524e-10 3.75761474e-31 1.40564937e-10] [ 3.55194524e-10 -6.26269123e-32 1.40564937e-10] [ 3.55194524e-10 -4.45104905e-47 -1.40564937e-10] [-3.55194524e-10 6.26269123e-32 -1.40564937e-10] [ 8.81958775e-10 -6.26269123e-32 -2.50724232e-09] [-8.81958775e-10 1.25253825e-31 -2.50724232e-09] [-8.81958775e-10 -3.13134562e-31 2.50724232e-09] [ 8.81958775e-10 1.25253825e-31 2.50724232e-09] [ 8.15845095e-11 -6.26269123e-32 9.53638186e-10] [-8.15845095e-11 -1.87880737e-31 9.53638186e-10] [-8.15845095e-11 6.26269123e-32 -9.53638186e-10] [ 8.15845095e-11 6.26269123e-32 -9.53638186e-10]] stress = [ 1.43905012e-10 -8.61066439e-12 1.30021043e-10 0.00000000e+00 0.00000000e+00 5.33721417e-35] energy per atom = -1.8738772229625535 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0