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 19:13:06 -20.344059 0.2628 BFGS: 1 19:13:06 -20.348959 0.2552 BFGS: 2 19:13:06 -20.400375 0.1432 BFGS: 3 19:13:06 -20.425511 0.1416 BFGS: 4 19:13:06 -20.430325 0.1723 BFGS: 5 19:13:06 -20.434535 0.1809 BFGS: 6 19:13:06 -20.452377 0.1798 BFGS: 7 19:13:06 -20.472591 0.1743 BFGS: 8 19:13:06 -20.491734 0.1860 BFGS: 9 19:13:06 -20.506942 0.2113 BFGS: 10 19:13:06 -20.515950 0.2267 BFGS: 11 19:13:06 -20.524553 0.2253 BFGS: 12 19:13:06 -20.541557 0.2067 BFGS: 13 19:13:06 -20.562087 0.2012 BFGS: 14 19:13:06 -20.580131 0.2149 BFGS: 15 19:13:06 -20.595942 0.2251 BFGS: 16 19:13:06 -20.609992 0.2338 BFGS: 17 19:13:06 -20.624068 0.2450 BFGS: 18 19:13:06 -20.650107 0.2644 BFGS: 19 19:13:06 -20.697088 0.3489 BFGS: 20 19:13:06 -20.779102 0.4763 BFGS: 21 19:13:06 -20.904792 0.5897 BFGS: 22 19:13:06 -21.052484 0.6057 BFGS: 23 19:13:06 -21.169581 0.5375 BFGS: 24 19:13:06 -21.241926 0.4789 BFGS: 25 19:13:06 -21.286338 0.4638 BFGS: 26 19:13:06 -21.327120 0.4472 BFGS: 27 19:13:06 -21.372594 0.4227 BFGS: 28 19:13:06 -21.428232 0.3862 BFGS: 29 19:13:06 -21.494979 0.3364 BFGS: 30 19:13:06 -21.568704 0.2734 BFGS: 31 19:13:06 -21.636865 0.2036 BFGS: 32 19:13:06 -21.688714 0.2110 BFGS: 33 19:13:06 -21.720743 0.2364 BFGS: 34 19:13:06 -21.732128 0.2527 BFGS: 35 19:13:06 -21.741699 0.2598 BFGS: 36 19:13:06 -21.755405 0.2728 BFGS: 37 19:13:06 -21.763362 0.2775 BFGS: 38 19:13:06 -21.794294 0.2521 BFGS: 39 19:13:06 -21.812518 0.2562 BFGS: 40 19:13:06 -21.828277 0.2571 BFGS: 41 19:13:07 -21.844102 0.2529 BFGS: 42 19:13:07 -21.860358 0.2454 BFGS: 43 19:13:07 -21.875859 0.2386 BFGS: 44 19:13:07 -21.890711 0.2324 BFGS: 45 19:13:07 -21.904946 0.2265 BFGS: 46 19:13:07 -21.918629 0.2204 BFGS: 47 19:13:07 -21.931997 0.2147 BFGS: 48 19:13:07 -21.944992 0.2093 BFGS: 49 19:13:07 -21.957620 0.2039 BFGS: 50 19:13:07 -21.969908 0.1984 BFGS: 51 19:13:07 -21.981905 0.1981 BFGS: 52 19:13:07 -21.993666 0.2137 BFGS: 53 19:13:07 -22.005252 0.2286 BFGS: 54 19:13:07 -22.016556 0.2425 BFGS: 55 19:13:07 -22.027588 0.2551 BFGS: 56 19:13:07 -22.038427 0.2660 BFGS: 57 19:13:07 -22.049173 0.2749 BFGS: 58 19:13:07 -22.059936 0.2813 BFGS: 59 19:13:07 -22.070825 0.2849 BFGS: 60 19:13:07 -22.081936 0.2852 BFGS: 61 19:13:07 -22.093330 0.2816 BFGS: 62 19:13:07 -22.105024 0.2739 BFGS: 63 19:13:07 -22.116971 0.2614 BFGS: 64 19:13:07 -22.129046 0.2435 BFGS: 65 19:13:07 -22.140867 0.2195 BFGS: 66 19:13:07 -22.152297 0.1961 BFGS: 67 19:13:07 -22.163459 0.2029 BFGS: 68 19:13:07 -22.173737 0.2030 BFGS: 69 19:13:07 -22.180662 0.1911 BFGS: 70 19:13:07 -22.193043 0.1598 BFGS: 71 19:13:07 -22.201523 0.1455 BFGS: 72 19:13:07 -22.209664 0.1404 BFGS: 73 19:13:07 -22.222543 0.1429 BFGS: 74 19:13:07 -22.236593 0.1506 BFGS: 75 19:13:07 -22.251339 0.1587 BFGS: 76 19:13:07 -22.267443 0.1665 BFGS: 77 19:13:07 -22.284664 0.1739 BFGS: 78 19:13:07 -22.301848 0.1810 BFGS: 79 19:13:07 -22.319483 0.1869 BFGS: 80 19:13:07 -22.338263 0.1884 BFGS: 81 19:13:07 -22.358658 0.1817 BFGS: 82 19:13:07 -22.381930 0.1620 BFGS: 83 19:13:07 -22.403952 0.1601 BFGS: 84 19:13:07 -22.421179 0.1515 BFGS: 85 19:13:07 -22.441117 0.1456 BFGS: 86 19:13:07 -22.449632 0.1649 BFGS: 87 19:13:07 -22.453070 0.1791 BFGS: 88 19:13:07 -22.455247 0.1752 BFGS: 89 19:13:07 -22.459328 0.1561 BFGS: 90 19:13:07 -22.466080 0.1135 BFGS: 91 19:13:07 -22.472807 0.0680 BFGS: 92 19:13:07 -22.478252 0.0737 BFGS: 93 19:13:07 -22.482199 0.0674 BFGS: 94 19:13:07 -22.483108 0.0560 BFGS: 95 19:13:07 -22.483390 0.0474 BFGS: 96 19:13:07 -22.483580 0.0405 BFGS: 97 19:13:07 -22.483743 0.0363 BFGS: 98 19:13:07 -22.484087 0.0301 BFGS: 99 19:13:07 -22.484695 0.0209 BFGS: 100 19:13:07 -22.485574 0.0220 BFGS: 101 19:13:07 -22.486268 0.0149 BFGS: 102 19:13:07 -22.486499 0.0045 BFGS: 103 19:13:07 -22.486525 0.0007 BFGS: 104 19:13:07 -22.486527 0.0001 BFGS: 105 19:13:07 -22.486527 0.0000 BFGS: 106 19:13:07 -22.486527 0.0000 BFGS: 107 19:13:07 -22.486527 0.0000 BFGS: 108 19:13:07 -22.486527 0.0000 BFGS: 109 19:13:07 -22.486527 0.0000 BFGS: 110 19:13:07 -22.486527 0.0000 BFGS: 111 19:13:07 -22.486527 0.0000 Minimization converged after 111 steps. Maximum force component: 2.5072422255218757e-09 eV/Angstrom Maximum stress component: 1.4390503079524204e-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, -4.091479766701206e-36, 0.0], [-3.992218997397251e-36, 5.080898753441431, 0.0], [0.0, 0.0, 9.74345183193085]]) forces = [[-3.55195707e-10 2.55783670e-46 1.40565644e-10] [ 3.55195707e-10 -2.55783670e-46 1.40565644e-10] [ 3.55195707e-10 -2.55783670e-46 -1.40565644e-10] [-3.55195707e-10 2.55783670e-46 -1.40565644e-10] [ 8.81958494e-10 -6.35116292e-46 -2.50724223e-09] [-8.81958494e-10 6.35116292e-46 -2.50724223e-09] [-8.81958494e-10 6.35116292e-46 2.50724223e-09] [ 8.81958494e-10 -6.35116292e-46 2.50724223e-09] [ 8.15831734e-11 -6.26269123e-32 9.53637149e-10] [-8.15831734e-11 -2.50507649e-31 9.53637149e-10] [-8.15831734e-11 -1.87880737e-31 -9.53637149e-10] [ 8.15831734e-11 -2.50507649e-31 -9.53637149e-10]] stress = [ 1.43905031e-10 -8.61062689e-12 1.30021037e-10 0.00000000e+00 0.00000000e+00 2.13488567e-34] energy per atom = -1.8738772229625527 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0