element(s): ['Mn'] AFLOW prototype label: A_cI58_217_ac2g Parameter names: ['a', 'x2', 'x3', 'z3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.3576', '0.17674192', '0.86113268', '0.45245414', '0.092385884', '0.7173459'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Mn', 'Mn', 'Mn', 'Mn'] representative atom coordinates = [[0. 0. 0. ] [0.17674192 0.17674192 0.17674192] [0.36113268 0.36113268 0.95245414] [0.09238588 0.09238588 0.7173459 ]] spacegroup = 217 cell = [[10.3576, 0, 0], [0, 10.3576, 0], [0, 0, 10.3576]] ========================================= Step Time Energy fmax BFGS: 0 16:28:34 -221.040926 4.480344 BFGS: 1 16:28:34 -221.782540 4.479986 BFGS: 2 16:28:34 -222.510479 4.477005 BFGS: 3 16:28:34 -223.229387 4.472817 BFGS: 4 16:28:34 -223.941725 4.468622 BFGS: 5 16:28:34 -224.648723 4.462603 BFGS: 6 16:28:34 -225.351195 4.455809 BFGS: 7 16:28:34 -226.049748 4.449275 BFGS: 8 16:28:34 -226.744839 4.441090 BFGS: 9 16:28:34 -227.436760 4.433234 BFGS: 10 16:28:34 -228.125649 4.424746 BFGS: 11 16:28:35 -228.811889 4.414669 BFGS: 12 16:28:35 -229.495339 4.403979 BFGS: 13 16:28:35 -230.176065 4.392679 BFGS: 14 16:28:35 -230.854210 4.381754 BFGS: 15 16:28:35 -231.529747 4.369240 BFGS: 16 16:28:35 -232.202601 4.356112 BFGS: 17 16:28:35 -232.872752 4.342364 BFGS: 18 16:28:35 -233.540167 4.327991 BFGS: 19 16:28:35 -234.205154 4.316939 BFGS: 20 16:28:35 -234.867627 4.301812 BFGS: 21 16:28:35 -235.527280 4.286039 BFGS: 22 16:28:35 -236.183973 4.269112 BFGS: 23 16:28:35 -236.837611 4.251515 BFGS: 24 16:28:35 -237.488104 4.233235 BFGS: 25 16:28:35 -238.135437 4.215255 BFGS: 26 16:28:35 -238.779628 4.195587 BFGS: 27 16:28:35 -239.420371 4.175201 BFGS: 28 16:28:35 -240.057556 4.154085 BFGS: 29 16:28:35 -240.691067 4.132225 BFGS: 30 16:28:35 -241.320787 4.110605 BFGS: 31 16:28:35 -241.946759 4.088225 BFGS: 32 16:28:35 -242.568840 4.064074 BFGS: 33 16:28:35 -243.186851 4.041127 BFGS: 34 16:28:35 -243.800768 4.015389 BFGS: 35 16:28:35 -244.410265 3.988831 BFGS: 36 16:28:35 -245.015212 3.961440 BFGS: 37 16:28:35 -245.615478 3.933204 BFGS: 38 16:28:35 -246.210934 3.904110 BFGS: 39 16:28:36 -246.801606 3.876157 BFGS: 40 16:28:36 -247.387500 3.846332 BFGS: 41 16:28:36 -247.968258 3.814613 BFGS: 42 16:28:36 -248.543695 3.781986 BFGS: 43 16:28:36 -249.113739 3.748947 BFGS: 44 16:28:36 -249.678223 3.714476 BFGS: 45 16:28:36 -250.237014 3.679062 BFGS: 46 16:28:36 -250.790085 3.643707 BFGS: 47 16:28:36 -251.337269 3.606380 BFGS: 48 16:28:36 -251.878390 3.568075 BFGS: 49 16:28:36 -252.413450 3.529795 BFGS: 50 16:28:36 -252.942336 3.490521 BFGS: 51 16:28:36 -253.465114 3.452905 BFGS: 52 16:28:36 -253.981677 3.411107 BFGS: 53 16:28:36 -254.491713 3.368777 BFGS: 54 16:28:36 -254.994989 3.324373 BFGS: 55 16:28:36 -255.491361 3.279405 BFGS: 56 16:28:36 -255.980709 3.232842 BFGS: 57 16:28:36 -256.462852 3.185175 BFGS: 58 16:28:36 -256.937650 3.136388 BFGS: 59 16:28:36 -257.404959 3.086462 BFGS: 60 16:28:36 -257.864643 3.036404 BFGS: 61 16:28:36 -258.316680 2.984150 BFGS: 62 16:28:36 -258.760832 2.931730 BFGS: 63 16:28:36 -259.196951 2.877083 BFGS: 64 16:28:36 -259.624908 2.822746 BFGS: 65 16:28:36 -260.044513 2.765619 BFGS: 66 16:28:36 -260.455494 2.707215 BFGS: 67 16:28:37 -260.857663 2.647512 BFGS: 68 16:28:37 -261.250832 2.586488 BFGS: 69 16:28:37 -261.634900 2.525154 BFGS: 70 16:28:37 -262.009636 2.461428 BFGS: 71 16:28:37 -262.374777 2.396309 BFGS: 72 16:28:37 -262.730112 2.329772 BFGS: 73 16:28:37 -263.075469 2.263861 BFGS: 74 16:28:37 -263.410874 2.194427 BFGS: 75 16:28:37 -263.735866 2.124534 BFGS: 76 16:28:37 -264.050318 2.052617 BFGS: 77 16:28:37 -264.353914 1.979159 BFGS: 78 16:28:37 -264.646413 1.903609 BFGS: 79 16:28:37 -264.927518 1.827490 BFGS: 80 16:28:37 -265.197078 1.748949 BFGS: 81 16:28:37 -265.454726 1.668483 BFGS: 82 16:28:37 -265.700191 1.586321 BFGS: 83 16:28:37 -265.933206 1.502432 BFGS: 84 16:28:37 -266.153527 1.417829 BFGS: 85 16:28:37 -266.360979 1.330399 BFGS: 86 16:28:37 -266.555157 1.241146 BFGS: 87 16:28:37 -266.735773 1.150038 BFGS: 88 16:28:37 -266.902706 1.059148 BFGS: 89 16:28:37 -267.055818 0.965833 BFGS: 90 16:28:37 -267.194689 0.870044 BFGS: 91 16:28:37 -267.318885 0.772278 BFGS: 92 16:28:37 -267.428115 0.671442 BFGS: 93 16:28:37 -267.521975 0.568544 BFGS: 94 16:28:38 -267.600141 0.463553 BFGS: 95 16:28:38 -267.662382 0.357492 BFGS: 96 16:28:38 -267.708411 0.249274 BFGS: 97 16:28:38 -267.737828 0.137800 BFGS: 98 16:28:38 -267.750252 0.025157 BFGS: 99 16:28:38 -267.750688 0.003284 BFGS: 100 16:28:38 -267.750690 0.002969 BFGS: 101 16:28:38 -267.750696 0.001179 BFGS: 102 16:28:38 -267.750697 0.000401 BFGS: 103 16:28:38 -267.750697 0.000084 BFGS: 104 16:28:38 -267.750697 0.000035 BFGS: 105 16:28:38 -267.750697 0.000016 BFGS: 106 16:28:38 -267.750697 0.000009 BFGS: 107 16:28:38 -267.750697 0.000007 BFGS: 108 16:28:38 -267.750697 0.000003 BFGS: 109 16:28:38 -267.750697 0.000001 BFGS: 110 16:28:38 -267.750697 0.000000 BFGS: 111 16:28:38 -267.750697 0.000000 BFGS: 112 16:28:38 -267.750697 0.000000 BFGS: 113 16:28:38 -267.750697 0.000000 BFGS: 114 16:28:38 -267.750697 0.000000 BFGS: 115 16:28:38 -267.750697 0.000000 BFGS: 116 16:28:38 -267.750697 0.000000 Minimization converged after 116 steps. Maximum force component: 4.899983280727345e-09 eV/Angstrom Maximum stress component: 1.3824577748387807e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn'] basis = [[0. 0. 0. ] [0.5 0.5 0.5 ] [0.1687131 0.1687131 0.1687131 ] [0.8312869 0.8312869 0.1687131 ] [0.8312869 0.1687131 0.8312869 ] [0.1687131 0.8312869 0.8312869 ] [0.6687131 0.6687131 0.6687131 ] [0.3312869 0.3312869 0.6687131 ] [0.3312869 0.6687131 0.3312869 ] [0.6687131 0.3312869 0.3312869 ] [0.36278205 0.36278205 0.94739952] [0.63721795 0.63721795 0.94739952] [0.63721795 0.36278205 0.05260048] [0.36278205 0.63721795 0.05260048] [0.94739952 0.36278205 0.36278205] [0.94739952 0.63721795 0.63721795] [0.05260048 0.63721795 0.36278205] [0.05260048 0.36278205 0.63721795] [0.36278205 0.94739952 0.36278205] [0.63721795 0.94739952 0.63721795] [0.36278205 0.05260048 0.63721795] [0.63721795 0.05260048 0.36278205] [0.86278205 0.86278205 0.44739952] [0.13721795 0.13721795 0.44739952] [0.13721795 0.86278205 0.55260048] [0.86278205 0.13721795 0.55260048] [0.44739952 0.86278205 0.86278205] [0.44739952 0.13721795 0.13721795] [0.55260048 0.13721795 0.86278205] [0.55260048 0.86278205 0.13721795] [0.86278205 0.44739952 0.86278205] [0.13721795 0.44739952 0.13721795] [0.86278205 0.55260048 0.13721795] [0.13721795 0.55260048 0.86278205] [0.09461822 0.09461822 0.71367124] [0.90538178 0.90538178 0.71367124] [0.90538178 0.09461822 0.28632876] [0.09461822 0.90538178 0.28632876] [0.71367124 0.09461822 0.09461822] [0.71367124 0.90538178 0.90538178] [0.28632876 0.90538178 0.09461822] [0.28632876 0.09461822 0.90538178] [0.09461822 0.71367124 0.09461822] [0.90538178 0.71367124 0.90538178] [0.09461822 0.28632876 0.90538178] [0.90538178 0.28632876 0.09461822] [0.59461822 0.59461822 0.21367124] [0.40538178 0.40538178 0.21367124] [0.40538178 0.59461822 0.78632876] [0.59461822 0.40538178 0.78632876] [0.21367124 0.59461822 0.59461822] [0.21367124 0.40538178 0.40538178] [0.78632876 0.40538178 0.59461822] [0.78632876 0.59461822 0.40538178] [0.59461822 0.21367124 0.59461822] [0.40538178 0.21367124 0.40538178] [0.59461822 0.78632876 0.40538178] [0.40538178 0.78632876 0.59461822]] cellpar = Cell([[9.480594226648108, 4.3153577565759754e-33, 5.303389092110957e-34], [1.3177499092515378e-32, 9.480594226648108, -1.4609152993217593e-18], [-1.3912505480126054e-33, -1.4609152993217631e-18, 9.480594226648108]]) forces = [[-1.55809795e-31 -1.55809795e-31 -1.55809795e-31] [-1.55809795e-31 -1.55809795e-31 -1.55809795e-31] [ 2.88393306e-09 2.88393306e-09 2.88393306e-09] [-2.88393306e-09 -2.88393306e-09 2.88393306e-09] [-2.88393306e-09 2.88393306e-09 -2.88393306e-09] [ 2.88393306e-09 -2.88393306e-09 -2.88393306e-09] [ 2.88393306e-09 2.88393306e-09 2.88393306e-09] [-2.88393306e-09 -2.88393306e-09 2.88393306e-09] [-2.88393306e-09 2.88393306e-09 -2.88393306e-09] [ 2.88393306e-09 -2.88393306e-09 -2.88393306e-09] [-4.89998328e-09 -4.89998328e-09 -4.04416399e-09] [ 4.89998328e-09 4.89998328e-09 -4.04416399e-09] [ 4.89998328e-09 -4.89998328e-09 4.04416399e-09] [-4.89998328e-09 4.89998328e-09 4.04416399e-09] [-4.04416399e-09 -4.89998328e-09 -4.89998328e-09] [-4.04416399e-09 4.89998328e-09 4.89998328e-09] [ 4.04416399e-09 4.89998328e-09 -4.89998328e-09] [ 4.04416399e-09 -4.89998328e-09 4.89998328e-09] [-4.89998328e-09 -4.04416399e-09 -4.89998328e-09] [ 4.89998328e-09 -4.04416399e-09 4.89998328e-09] [-4.89998328e-09 4.04416399e-09 4.89998328e-09] [ 4.89998328e-09 4.04416399e-09 -4.89998328e-09] [-4.89998328e-09 -4.89998328e-09 -4.04416399e-09] [ 4.89998328e-09 4.89998328e-09 -4.04416399e-09] [ 4.89998328e-09 -4.89998328e-09 4.04416399e-09] [-4.89998328e-09 4.89998328e-09 4.04416399e-09] [-4.04416399e-09 -4.89998328e-09 -4.89998328e-09] [-4.04416399e-09 4.89998328e-09 4.89998328e-09] [ 4.04416399e-09 4.89998328e-09 -4.89998328e-09] [ 4.04416399e-09 -4.89998328e-09 4.89998328e-09] [-4.89998328e-09 -4.04416399e-09 -4.89998328e-09] [ 4.89998328e-09 -4.04416399e-09 4.89998328e-09] [-4.89998328e-09 4.04416399e-09 4.89998328e-09] [ 4.89998328e-09 4.04416399e-09 -4.89998328e-09] [ 1.40979002e-09 1.40979002e-09 -3.10158408e-09] [-1.40979002e-09 -1.40979002e-09 -3.10158408e-09] [-1.40979002e-09 1.40979002e-09 3.10158408e-09] [ 1.40979002e-09 -1.40979002e-09 3.10158408e-09] [-3.10158408e-09 1.40979002e-09 1.40979002e-09] [-3.10158408e-09 -1.40979002e-09 -1.40979002e-09] [ 3.10158408e-09 -1.40979002e-09 1.40979002e-09] [ 3.10158408e-09 1.40979002e-09 -1.40979002e-09] [ 1.40979002e-09 -3.10158408e-09 1.40979002e-09] [-1.40979002e-09 -3.10158408e-09 -1.40979002e-09] [ 1.40979002e-09 3.10158408e-09 -1.40979002e-09] [-1.40979002e-09 3.10158408e-09 1.40979002e-09] [ 1.40979002e-09 1.40979002e-09 -3.10158408e-09] [-1.40979002e-09 -1.40979002e-09 -3.10158408e-09] [-1.40979002e-09 1.40979002e-09 3.10158408e-09] [ 1.40979002e-09 -1.40979002e-09 3.10158408e-09] [-3.10158408e-09 1.40979002e-09 1.40979002e-09] [-3.10158408e-09 -1.40979002e-09 -1.40979002e-09] [ 3.10158408e-09 -1.40979002e-09 1.40979002e-09] [ 3.10158408e-09 1.40979002e-09 -1.40979002e-09] [ 1.40979002e-09 -3.10158408e-09 1.40979002e-09] [-1.40979002e-09 -3.10158408e-09 -1.40979002e-09] [ 1.40979002e-09 3.10158408e-09 -1.40979002e-09] [-1.40979002e-09 3.10158408e-09 1.40979002e-09]] stress = [-1.38245777e-10 -1.38245777e-10 -1.38245777e-10 3.78068831e-27 -5.85110722e-33 1.01274052e-49] energy per atom = -4.616391325124701 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0