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 18:15:46 -221.040926 4.4803 BFGS: 1 18:15:47 -221.782540 4.4800 BFGS: 2 18:15:47 -222.510479 4.4770 BFGS: 3 18:15:47 -223.229387 4.4728 BFGS: 4 18:15:47 -223.941725 4.4686 BFGS: 5 18:15:47 -224.648723 4.4626 BFGS: 6 18:15:47 -225.351195 4.4558 BFGS: 7 18:15:47 -226.049748 4.4493 BFGS: 8 18:15:47 -226.744839 4.4411 BFGS: 9 18:15:48 -227.436760 4.4332 BFGS: 10 18:15:48 -228.125649 4.4247 BFGS: 11 18:15:48 -228.811889 4.4147 BFGS: 12 18:15:48 -229.495339 4.4040 BFGS: 13 18:15:48 -230.176065 4.3927 BFGS: 14 18:15:48 -230.854210 4.3818 BFGS: 15 18:15:48 -231.529747 4.3692 BFGS: 16 18:15:48 -232.202601 4.3561 BFGS: 17 18:15:48 -232.872752 4.3424 BFGS: 18 18:15:48 -233.540167 4.3280 BFGS: 19 18:15:48 -234.205154 4.3169 BFGS: 20 18:15:48 -234.867627 4.3018 BFGS: 21 18:15:49 -235.527280 4.2860 BFGS: 22 18:15:49 -236.183973 4.2691 BFGS: 23 18:15:49 -236.837611 4.2515 BFGS: 24 18:15:49 -237.488104 4.2332 BFGS: 25 18:15:49 -238.135437 4.2153 BFGS: 26 18:15:49 -238.779628 4.1956 BFGS: 27 18:15:49 -239.420371 4.1752 BFGS: 28 18:15:49 -240.057556 4.1541 BFGS: 29 18:15:49 -240.691067 4.1322 BFGS: 30 18:15:49 -241.320787 4.1106 BFGS: 31 18:15:49 -241.946759 4.0882 BFGS: 32 18:15:49 -242.568840 4.0641 BFGS: 33 18:15:49 -243.186851 4.0411 BFGS: 34 18:15:49 -243.800768 4.0154 BFGS: 35 18:15:49 -244.410265 3.9888 BFGS: 36 18:15:49 -245.015212 3.9614 BFGS: 37 18:15:49 -245.615478 3.9332 BFGS: 38 18:15:50 -246.210934 3.9041 BFGS: 39 18:15:50 -246.801606 3.8762 BFGS: 40 18:15:50 -247.387500 3.8463 BFGS: 41 18:15:50 -247.968258 3.8146 BFGS: 42 18:15:50 -248.543695 3.7820 BFGS: 43 18:15:50 -249.113739 3.7489 BFGS: 44 18:15:50 -249.678223 3.7145 BFGS: 45 18:15:50 -250.237014 3.6791 BFGS: 46 18:15:50 -250.790085 3.6437 BFGS: 47 18:15:50 -251.337269 3.6064 BFGS: 48 18:15:50 -251.878390 3.5681 BFGS: 49 18:15:50 -252.413450 3.5298 BFGS: 50 18:15:50 -252.942336 3.4905 BFGS: 51 18:15:50 -253.465114 3.4529 BFGS: 52 18:15:50 -253.981677 3.4111 BFGS: 53 18:15:50 -254.491713 3.3688 BFGS: 54 18:15:50 -254.994989 3.3244 BFGS: 55 18:15:50 -255.491361 3.2794 BFGS: 56 18:15:50 -255.980709 3.2328 BFGS: 57 18:15:50 -256.462852 3.1852 BFGS: 58 18:15:50 -256.937650 3.1364 BFGS: 59 18:15:50 -257.404959 3.0865 BFGS: 60 18:15:50 -257.864643 3.0364 BFGS: 61 18:15:50 -258.316680 2.9841 BFGS: 62 18:15:51 -258.760832 2.9317 BFGS: 63 18:15:51 -259.196951 2.8771 BFGS: 64 18:15:51 -259.624908 2.8227 BFGS: 65 18:15:51 -260.044513 2.7656 BFGS: 66 18:15:51 -260.455494 2.7072 BFGS: 67 18:15:51 -260.857663 2.6475 BFGS: 68 18:15:51 -261.250832 2.5865 BFGS: 69 18:15:51 -261.634900 2.5252 BFGS: 70 18:15:51 -262.009636 2.4614 BFGS: 71 18:15:51 -262.374777 2.3963 BFGS: 72 18:15:51 -262.730112 2.3298 BFGS: 73 18:15:51 -263.075469 2.2639 BFGS: 74 18:15:51 -263.410874 2.1944 BFGS: 75 18:15:51 -263.735866 2.1245 BFGS: 76 18:15:51 -264.050318 2.0526 BFGS: 77 18:15:51 -264.353914 1.9792 BFGS: 78 18:15:51 -264.646413 1.9036 BFGS: 79 18:15:52 -264.927518 1.8275 BFGS: 80 18:15:52 -265.197078 1.7489 BFGS: 81 18:15:52 -265.454726 1.6685 BFGS: 82 18:15:52 -265.700191 1.5863 BFGS: 83 18:15:52 -265.933206 1.5024 BFGS: 84 18:15:52 -266.153527 1.4178 BFGS: 85 18:15:52 -266.360979 1.3304 BFGS: 86 18:15:52 -266.555157 1.2411 BFGS: 87 18:15:52 -266.735773 1.1500 BFGS: 88 18:15:52 -266.902706 1.0591 BFGS: 89 18:15:52 -267.055818 0.9658 BFGS: 90 18:15:52 -267.194689 0.8700 BFGS: 91 18:15:52 -267.318885 0.7723 BFGS: 92 18:15:53 -267.428115 0.6714 BFGS: 93 18:15:53 -267.521975 0.5685 BFGS: 94 18:15:53 -267.600141 0.4636 BFGS: 95 18:15:53 -267.662382 0.3575 BFGS: 96 18:15:53 -267.708411 0.2493 BFGS: 97 18:15:53 -267.737828 0.1378 BFGS: 98 18:15:53 -267.750252 0.0252 BFGS: 99 18:15:53 -267.750688 0.0033 BFGS: 100 18:15:53 -267.750690 0.0030 BFGS: 101 18:15:53 -267.750696 0.0012 BFGS: 102 18:15:53 -267.750697 0.0004 BFGS: 103 18:15:53 -267.750697 0.0001 BFGS: 104 18:15:54 -267.750697 0.0000 BFGS: 105 18:15:54 -267.750697 0.0000 BFGS: 106 18:15:54 -267.750697 0.0000 BFGS: 107 18:15:54 -267.750697 0.0000 BFGS: 108 18:15:54 -267.750697 0.0000 BFGS: 109 18:15:54 -267.750697 0.0000 BFGS: 110 18:15:54 -267.750697 0.0000 BFGS: 111 18:15:54 -267.750697 0.0000 BFGS: 112 18:15:54 -267.750697 0.0000 BFGS: 113 18:15:54 -267.750697 0.0000 BFGS: 114 18:15:54 -267.750697 0.0000 BFGS: 115 18:15:55 -267.750697 0.0000 BFGS: 116 18:15:55 -267.750697 0.0000 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