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 17:19:45 -221.040926 4.480344 BFGS: 1 17:19:46 -221.782540 4.479986 BFGS: 2 17:19:47 -222.510479 4.477005 BFGS: 3 17:19:49 -223.229387 4.472817 BFGS: 4 17:19:50 -223.941725 4.468622 BFGS: 5 17:19:50 -224.648723 4.462603 BFGS: 6 17:19:51 -225.351195 4.455809 BFGS: 7 17:19:52 -226.049748 4.449275 BFGS: 8 17:19:53 -226.744839 4.441090 BFGS: 9 17:19:53 -227.436760 4.433234 BFGS: 10 17:19:54 -228.125649 4.424746 BFGS: 11 17:19:55 -228.811889 4.414669 BFGS: 12 17:19:55 -229.495339 4.403979 BFGS: 13 17:19:56 -230.176065 4.392679 BFGS: 14 17:19:56 -230.854210 4.381754 BFGS: 15 17:19:57 -231.529747 4.369240 BFGS: 16 17:19:58 -232.202601 4.356112 BFGS: 17 17:19:58 -232.872752 4.342364 BFGS: 18 17:19:59 -233.540167 4.327991 BFGS: 19 17:19:59 -234.205154 4.316939 BFGS: 20 17:20:00 -234.867627 4.301812 BFGS: 21 17:20:01 -235.527280 4.286039 BFGS: 22 17:20:01 -236.183973 4.269112 BFGS: 23 17:20:02 -236.837611 4.251515 BFGS: 24 17:20:03 -237.488104 4.233235 BFGS: 25 17:20:04 -238.135437 4.215255 BFGS: 26 17:20:04 -238.779628 4.195587 BFGS: 27 17:20:05 -239.420371 4.175201 BFGS: 28 17:20:05 -240.057556 4.154085 BFGS: 29 17:20:06 -240.691067 4.132225 BFGS: 30 17:20:07 -241.320787 4.110605 BFGS: 31 17:20:07 -241.946759 4.088225 BFGS: 32 17:20:08 -242.568840 4.064074 BFGS: 33 17:20:08 -243.186851 4.041127 BFGS: 34 17:20:09 -243.800768 4.015389 BFGS: 35 17:20:09 -244.410265 3.988831 BFGS: 36 17:20:09 -245.015212 3.961440 BFGS: 37 17:20:10 -245.615478 3.933204 BFGS: 38 17:20:10 -246.210934 3.904110 BFGS: 39 17:20:10 -246.801606 3.876157 BFGS: 40 17:20:10 -247.387500 3.846332 BFGS: 41 17:20:11 -247.968258 3.814613 BFGS: 42 17:20:11 -248.543695 3.781986 BFGS: 43 17:20:12 -249.113739 3.748947 BFGS: 44 17:20:12 -249.678223 3.714476 BFGS: 45 17:20:13 -250.237014 3.679062 BFGS: 46 17:20:13 -250.790085 3.643707 BFGS: 47 17:20:13 -251.337269 3.606380 BFGS: 48 17:20:14 -251.878390 3.568075 BFGS: 49 17:20:14 -252.413450 3.529795 BFGS: 50 17:20:15 -252.942336 3.490521 BFGS: 51 17:20:15 -253.465114 3.452905 BFGS: 52 17:20:15 -253.981677 3.411107 BFGS: 53 17:20:16 -254.491713 3.368777 BFGS: 54 17:20:16 -254.994989 3.324373 BFGS: 55 17:20:16 -255.491361 3.279405 BFGS: 56 17:20:17 -255.980709 3.232842 BFGS: 57 17:20:17 -256.462852 3.185175 BFGS: 58 17:20:17 -256.937650 3.136388 BFGS: 59 17:20:18 -257.404959 3.086462 BFGS: 60 17:20:18 -257.864643 3.036404 BFGS: 61 17:20:18 -258.316680 2.984150 BFGS: 62 17:20:18 -258.760832 2.931730 BFGS: 63 17:20:18 -259.196951 2.877083 BFGS: 64 17:20:18 -259.624908 2.822746 BFGS: 65 17:20:19 -260.044513 2.765619 BFGS: 66 17:20:19 -260.455494 2.707215 BFGS: 67 17:20:20 -260.857663 2.647512 BFGS: 68 17:20:20 -261.250832 2.586488 BFGS: 69 17:20:20 -261.634900 2.525154 BFGS: 70 17:20:21 -262.009636 2.461428 BFGS: 71 17:20:21 -262.374777 2.396309 BFGS: 72 17:20:21 -262.730112 2.329772 BFGS: 73 17:20:22 -263.075469 2.263861 BFGS: 74 17:20:22 -263.410874 2.194427 BFGS: 75 17:20:22 -263.735866 2.124534 BFGS: 76 17:20:23 -264.050318 2.052617 BFGS: 77 17:20:23 -264.353914 1.979159 BFGS: 78 17:20:23 -264.646413 1.903609 BFGS: 79 17:20:24 -264.927518 1.827490 BFGS: 80 17:20:24 -265.197078 1.748949 BFGS: 81 17:20:24 -265.454726 1.668483 BFGS: 82 17:20:24 -265.700191 1.586321 BFGS: 83 17:20:25 -265.933206 1.502432 BFGS: 84 17:20:25 -266.153527 1.417829 BFGS: 85 17:20:25 -266.360979 1.330399 BFGS: 86 17:20:25 -266.555157 1.241146 BFGS: 87 17:20:25 -266.735773 1.150038 BFGS: 88 17:20:26 -266.902706 1.059148 BFGS: 89 17:20:26 -267.055818 0.965833 BFGS: 90 17:20:26 -267.194689 0.870044 BFGS: 91 17:20:26 -267.318885 0.772278 BFGS: 92 17:20:26 -267.428115 0.671442 BFGS: 93 17:20:26 -267.521975 0.568544 BFGS: 94 17:20:27 -267.600141 0.463553 BFGS: 95 17:20:27 -267.662382 0.357492 BFGS: 96 17:20:27 -267.708411 0.249274 BFGS: 97 17:20:27 -267.737828 0.137800 BFGS: 98 17:20:27 -267.750252 0.025157 BFGS: 99 17:20:27 -267.750688 0.003284 BFGS: 100 17:20:27 -267.750690 0.002969 BFGS: 101 17:20:28 -267.750696 0.001179 BFGS: 102 17:20:28 -267.750697 0.000401 BFGS: 103 17:20:28 -267.750697 0.000084 BFGS: 104 17:20:29 -267.750697 0.000035 BFGS: 105 17:20:29 -267.750697 0.000016 BFGS: 106 17:20:29 -267.750697 0.000009 BFGS: 107 17:20:30 -267.750697 0.000007 BFGS: 108 17:20:30 -267.750697 0.000003 BFGS: 109 17:20:31 -267.750697 0.000001 BFGS: 110 17:20:32 -267.750697 0.000000 BFGS: 111 17:20:32 -267.750697 0.000000 BFGS: 112 17:20:33 -267.750697 0.000000 BFGS: 113 17:20:33 -267.750697 0.000000 BFGS: 114 17:20:33 -267.750697 0.000000 BFGS: 115 17:20:34 -267.750697 0.000000 BFGS: 116 17:20:35 -267.750697 0.000000 Minimization converged after 116 steps. Maximum force component: 4.900013057670759e-09 eV/Angstrom Maximum stress component: 1.3824742525464842e-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([[9.480594226648106, -2.5412778122060275e-32, 1.934642727978602e-33], [8.106830010061973e-33, 9.480594226648106, -2.7300283118252867e-19], [-1.935461269964008e-33, -2.730028311825332e-19, 9.480594226648106]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 2.88395364e-09 2.88395364e-09 2.88395364e-09] [-2.88395364e-09 -2.88395364e-09 2.88395364e-09] [-2.88395364e-09 2.88395364e-09 -2.88395364e-09] [ 2.88395364e-09 -2.88395364e-09 -2.88395364e-09] [ 2.88395364e-09 2.88395364e-09 2.88395364e-09] [-2.88395364e-09 -2.88395364e-09 2.88395364e-09] [-2.88395364e-09 2.88395364e-09 -2.88395364e-09] [ 2.88395364e-09 -2.88395364e-09 -2.88395364e-09] [-4.90001306e-09 -4.90001306e-09 -4.04420409e-09] [ 4.90001306e-09 4.90001306e-09 -4.04420409e-09] [ 4.90001306e-09 -4.90001306e-09 4.04420409e-09] [-4.90001306e-09 4.90001306e-09 4.04420409e-09] [-4.04420409e-09 -4.90001306e-09 -4.90001306e-09] [-4.04420409e-09 4.90001306e-09 4.90001306e-09] [ 4.04420409e-09 4.90001306e-09 -4.90001306e-09] [ 4.04420409e-09 -4.90001306e-09 4.90001306e-09] [-4.90001306e-09 -4.04420409e-09 -4.90001306e-09] [ 4.90001306e-09 -4.04420409e-09 4.90001306e-09] [-4.90001306e-09 4.04420409e-09 4.90001306e-09] [ 4.90001306e-09 4.04420409e-09 -4.90001306e-09] [-4.90001306e-09 -4.90001306e-09 -4.04420409e-09] [ 4.90001306e-09 4.90001306e-09 -4.04420409e-09] [ 4.90001306e-09 -4.90001306e-09 4.04420409e-09] [-4.90001306e-09 4.90001306e-09 4.04420409e-09] [-4.04420409e-09 -4.90001306e-09 -4.90001306e-09] [-4.04420409e-09 4.90001306e-09 4.90001306e-09] [ 4.04420409e-09 4.90001306e-09 -4.90001306e-09] [ 4.04420409e-09 -4.90001306e-09 4.90001306e-09] [-4.90001306e-09 -4.04420409e-09 -4.90001306e-09] [ 4.90001306e-09 -4.04420409e-09 4.90001306e-09] [-4.90001306e-09 4.04420409e-09 4.90001306e-09] [ 4.90001306e-09 4.04420409e-09 -4.90001306e-09] [ 1.40979836e-09 1.40979836e-09 -3.10159416e-09] [-1.40979836e-09 -1.40979836e-09 -3.10159416e-09] [-1.40979836e-09 1.40979836e-09 3.10159416e-09] [ 1.40979836e-09 -1.40979836e-09 3.10159416e-09] [-3.10159416e-09 1.40979836e-09 1.40979836e-09] [-3.10159416e-09 -1.40979836e-09 -1.40979836e-09] [ 3.10159416e-09 -1.40979836e-09 1.40979836e-09] [ 3.10159416e-09 1.40979836e-09 -1.40979836e-09] [ 1.40979836e-09 -3.10159416e-09 1.40979836e-09] [-1.40979836e-09 -3.10159416e-09 -1.40979836e-09] [ 1.40979836e-09 3.10159416e-09 -1.40979836e-09] [-1.40979836e-09 3.10159416e-09 1.40979836e-09] [ 1.40979836e-09 1.40979836e-09 -3.10159416e-09] [-1.40979836e-09 -1.40979836e-09 -3.10159416e-09] [-1.40979836e-09 1.40979836e-09 3.10159416e-09] [ 1.40979836e-09 -1.40979836e-09 3.10159416e-09] [-3.10159416e-09 1.40979836e-09 1.40979836e-09] [-3.10159416e-09 -1.40979836e-09 -1.40979836e-09] [ 3.10159416e-09 -1.40979836e-09 1.40979836e-09] [ 3.10159416e-09 1.40979836e-09 -1.40979836e-09] [ 1.40979836e-09 -3.10159416e-09 1.40979836e-09] [-1.40979836e-09 -3.10159416e-09 -1.40979836e-09] [ 1.40979836e-09 3.10159416e-09 -1.40979836e-09] [-1.40979836e-09 3.10159416e-09 1.40979836e-09]] stress = [-1.38247425e-10 -1.38247425e-10 -1.38247425e-10 -3.16328047e-30 -3.65694201e-34 2.62240886e-55] energy per atom = -4.6163913251246935 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0