element(s): ['Al', 'Mn'] AFLOW prototype label: A19B4_cP138_200_efh2j2k2l_jk Parameter names: ['a', 'x1', 'x2', 'x3', 'y4', 'z4', 'y5', 'z5', 'y6', 'z6', 'y7', 'z7', 'y8', 'z8', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['12.7043', '0.63846179', '0.69830793', '0.88196853', '0.8310267', '0.89487179', '0.67897988', '0.59676272', '0.67223165', '0.795517', '0.67168773', '0.60483093', '0.87519386', '0.89024418', '0.8252257', '0.70431892', '0.88194303', '0.814314', '0.30001008', '0.6110988', '0.68580647', '0.19378953'] model name: EAM_IMD_SchopfBrommerFrigan_2012_AlMnPd__MO_878712978062_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Mn', 'Mn'] representative atom coordinates = [[0.63846179 0. 0. ] [0.69830793 0. 0.5 ] [0.88196853 0.5 0.5 ] [0. 0.8310267 0.89487179] [0. 0.67897988 0.59676272] [0.5 0.67168773 0.60483093] [0.5 0.87519386 0.89024418] [0.88194303 0.814314 0.30001008] [0.6110988 0.68580647 0.19378953] [0. 0.67223165 0.795517 ] [0.5 0.8252257 0.70431892]] spacegroup = 200 cell = [[12.7043, 0, 0], [0, 12.7043, 0], [0, 0, 12.7043]] ========================================= Step Time Energy fmax BFGS: 0 16:40:01 -665.614640 0.6401 BFGS: 1 16:40:01 -665.808504 0.5205 BFGS: 2 16:40:02 -666.401478 0.1882 BFGS: 3 16:40:02 -666.434150 0.1775 BFGS: 4 16:40:02 -666.457591 0.1638 BFGS: 5 16:40:03 -666.481636 0.1340 BFGS: 6 16:40:03 -666.493501 0.1329 BFGS: 7 16:40:03 -666.500708 0.1304 BFGS: 8 16:40:03 -666.507454 0.1264 BFGS: 9 16:40:04 -666.514041 0.1211 BFGS: 10 16:40:04 -666.518484 0.1169 BFGS: 11 16:40:05 -666.521873 0.1139 BFGS: 12 16:40:06 -666.526045 0.1104 BFGS: 13 16:40:08 -666.531673 0.1052 BFGS: 14 16:40:09 -666.537731 0.0986 BFGS: 15 16:40:10 -666.543146 0.0916 BFGS: 16 16:40:11 -666.548407 0.0841 BFGS: 17 16:40:12 -666.555020 0.0737 BFGS: 18 16:40:13 -666.563025 0.0907 BFGS: 19 16:40:13 -666.570363 0.0769 BFGS: 20 16:40:14 -666.575833 0.0600 BFGS: 21 16:40:15 -666.580314 0.0593 BFGS: 22 16:40:15 -666.584354 0.0454 BFGS: 23 16:40:17 -666.587592 0.0497 BFGS: 24 16:40:17 -666.590053 0.0378 BFGS: 25 16:40:18 -666.592093 0.0295 BFGS: 26 16:40:19 -666.593731 0.0239 BFGS: 27 16:40:20 -666.594701 0.0233 BFGS: 28 16:40:20 -666.595156 0.0179 BFGS: 29 16:40:21 -666.595441 0.0131 BFGS: 30 16:40:22 -666.595690 0.0125 BFGS: 31 16:40:23 -666.595853 0.0078 BFGS: 32 16:40:24 -666.595935 0.0065 BFGS: 33 16:40:24 -666.595993 0.0056 BFGS: 34 16:40:24 -666.596061 0.0078 BFGS: 35 16:40:25 -666.596118 0.0067 BFGS: 36 16:40:26 -666.596146 0.0034 BFGS: 37 16:40:27 -666.596156 0.0020 BFGS: 38 16:40:28 -666.596162 0.0017 BFGS: 39 16:40:29 -666.596168 0.0019 BFGS: 40 16:40:30 -666.596172 0.0014 BFGS: 41 16:40:30 -666.596174 0.0011 BFGS: 42 16:40:31 -666.596176 0.0008 BFGS: 43 16:40:33 -666.596176 0.0004 BFGS: 44 16:40:33 -666.596176 0.0004 BFGS: 45 16:40:34 -666.596176 0.0003 BFGS: 46 16:40:35 -666.596176 0.0003 BFGS: 47 16:40:36 -666.596176 0.0002 BFGS: 48 16:40:36 -666.596177 0.0001 BFGS: 49 16:40:37 -666.596177 0.0001 BFGS: 50 16:40:37 -666.596177 0.0001 BFGS: 51 16:40:38 -666.596177 0.0001 BFGS: 52 16:40:39 -666.596177 0.0001 BFGS: 53 16:40:39 -666.596177 0.0001 BFGS: 54 16:40:39 -666.596177 0.0001 BFGS: 55 16:40:40 -666.596177 0.0001 BFGS: 56 16:40:40 -666.596177 0.0001 BFGS: 57 16:40:41 -666.596177 0.0000 BFGS: 58 16:40:41 -666.596177 0.0000 BFGS: 59 16:40:41 -666.596177 0.0000 BFGS: 60 16:40:42 -666.596177 0.0000 BFGS: 61 16:40:43 -666.596177 0.0000 BFGS: 62 16:40:44 -666.596177 0.0000 BFGS: 63 16:40:45 -666.596177 0.0000 BFGS: 64 16:40:46 -666.596177 0.0000 BFGS: 65 16:40:46 -666.596177 0.0000 BFGS: 66 16:40:47 -666.596177 0.0000 BFGS: 67 16:40:47 -666.596177 0.0000 BFGS: 68 16:40:48 -666.596177 0.0000 BFGS: 69 16:40:49 -666.596177 0.0000 BFGS: 70 16:40:50 -666.596177 0.0000 BFGS: 71 16:40:50 -666.596177 0.0000 BFGS: 72 16:40:51 -666.596177 0.0000 BFGS: 73 16:40:52 -666.596177 0.0000 BFGS: 74 16:40:53 -666.596177 0.0000 BFGS: 75 16:40:54 -666.596177 0.0000 BFGS: 76 16:40:55 -666.596177 0.0000 BFGS: 77 16:40:56 -666.596177 0.0000 BFGS: 78 16:40:57 -666.596177 0.0000 BFGS: 79 16:40:58 -666.596177 0.0000 BFGS: 80 16:40:58 -666.596177 0.0000 BFGS: 81 16:40:59 -666.596177 0.0000 BFGS: 82 16:41:00 -666.596177 0.0000 BFGS: 83 16:41:00 -666.596177 0.0000 BFGS: 84 16:41:01 -666.596177 0.0000 BFGS: 85 16:41:02 -666.596177 0.0000 BFGS: 86 16:41:03 -666.596177 0.0000 BFGS: 87 16:41:04 -666.596177 0.0000 BFGS: 88 16:41:05 -666.596177 0.0000 BFGS: 89 16:41:06 -666.596177 0.0000 BFGS: 90 16:41:06 -666.596177 0.0000 BFGS: 91 16:41:07 -666.596177 0.0000 BFGS: 92 16:41:07 -666.596177 0.0000 BFGS: 93 16:41:08 -666.596177 0.0000 BFGS: 94 16:41:09 -666.596177 0.0000 BFGS: 95 16:41:10 -666.596177 0.0000 BFGS: 96 16:41:10 -666.596177 0.0000 BFGS: 97 16:41:11 -666.596177 0.0000 BFGS: 98 16:41:11 -666.596177 0.0000 BFGS: 99 16:41:12 -666.596177 0.0000 BFGS: 100 16:41:12 -666.596177 0.0000 BFGS: 101 16:41:13 -666.596177 0.0000 BFGS: 102 16:41:13 -666.596177 0.0000 BFGS: 103 16:41:14 -666.596177 0.0000 BFGS: 104 16:41:14 -666.596177 0.0000 BFGS: 105 16:41:15 -666.596177 0.0000 BFGS: 106 16:41:16 -666.596177 0.0000 BFGS: 107 16:41:17 -666.596177 0.0000 BFGS: 108 16:41:17 -666.596177 0.0000 BFGS: 109 16:41:19 -666.596177 0.0000 BFGS: 110 16:41:20 -666.596177 0.0000 BFGS: 111 16:41:21 -666.596177 0.0000 BFGS: 112 16:41:21 -666.596177 0.0000 BFGS: 113 16:41:22 -666.596177 0.0000 BFGS: 114 16:41:22 -666.596177 0.0000 BFGS: 115 16:41:22 -666.596177 0.0000 BFGS: 116 16:41:23 -666.596177 0.0000 BFGS: 117 16:41:23 -666.596177 0.0000 BFGS: 118 16:41:24 -666.596177 0.0000 BFGS: 119 16:41:24 -666.596177 0.0000 BFGS: 120 16:41:25 -666.596177 0.0000 BFGS: 121 16:41:25 -666.596177 0.0000 BFGS: 122 16:41:26 -666.596177 0.0000 BFGS: 123 16:41:26 -666.596177 0.0000 BFGS: 124 16:41:27 -666.596177 0.0000 BFGS: 125 16:41:28 -666.596177 0.0000 BFGS: 126 16:41:28 -666.596177 0.0000 BFGS: 127 16:41:29 -666.596177 0.0000 BFGS: 128 16:41:29 -666.596177 0.0000 BFGS: 129 16:41:30 -666.596177 0.0000 BFGS: 130 16:41:30 -666.596177 0.0000 BFGS: 131 16:41:31 -666.596177 0.0000 BFGS: 132 16:41:32 -666.596177 0.0000 BFGS: 133 16:41:33 -666.596177 0.0000 BFGS: 134 16:41:33 -666.596177 0.0000 BFGS: 135 16:41:34 -666.596177 0.0000 BFGS: 136 16:41:35 -666.596177 0.0000 BFGS: 137 16:41:36 -666.596177 0.0000 BFGS: 138 16:41:37 -666.596177 0.0000 BFGS: 139 16:41:38 -666.596177 0.0000 BFGS: 140 16:41:38 -666.596177 0.0000 BFGS: 141 16:41:39 -666.596177 0.0000 BFGS: 142 16:41:39 -666.596177 0.0000 BFGS: 143 16:41:40 -666.596177 0.0000 BFGS: 144 16:41:40 -666.596177 0.0000 BFGS: 145 16:41:41 -666.596177 0.0000 BFGS: 146 16:41:41 -666.596177 0.0000 BFGS: 147 16:41:42 -666.596177 0.0000 BFGS: 148 16:41:42 -666.596177 0.0000 BFGS: 149 16:41:42 -666.596177 0.0000 BFGS: 150 16:41:43 -666.596177 0.0000 BFGS: 151 16:41:44 -666.596177 0.0000 BFGS: 152 16:41:44 -666.596177 0.0000 BFGS: 153 16:41:45 -666.596177 0.0000 BFGS: 154 16:41:45 -666.596177 0.0000 BFGS: 155 16:41:46 -666.596177 0.0000 BFGS: 156 16:41:47 -666.596177 0.0000 Minimization converged after 156 steps. Maximum force component: 9.668952258879368e-09 eV/Angstrom Maximum stress component: 1.1012963479122592e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', '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 = [[6.40611304e-01 1.05522692e-36 7.11789111e-36] [3.59388696e-01 2.78869442e-35 1.50692264e-35] [0.00000000e+00 6.40611304e-01 7.59082254e-36] [1.79028665e-35 3.59388696e-01 2.96238450e-35] [8.58621006e-36 0.00000000e+00 6.40611304e-01] [2.99549245e-35 1.79474737e-35 3.59388696e-01] [6.97350133e-01 4.95356720e-37 5.00000000e-01] [3.02649867e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 6.97350133e-01 1.21720373e-36] [5.00000000e-01 3.02649867e-01 0.00000000e+00] [0.00000000e+00 5.00000000e-01 6.97350133e-01] [0.00000000e+00 5.00000000e-01 3.02649867e-01] [8.76913667e-01 5.00000000e-01 5.00000000e-01] [1.23086333e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 8.76913667e-01 5.00000000e-01] [5.00000000e-01 1.23086333e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 8.76913667e-01] [5.00000000e-01 5.00000000e-01 1.23086333e-01] [1.63541179e-36 8.28408479e-01 8.90906743e-01] [2.16761806e-36 1.71591521e-01 8.90906743e-01] [0.00000000e+00 8.28408479e-01 1.09093257e-01] [0.00000000e+00 1.71591521e-01 1.09093257e-01] [8.90906743e-01 0.00000000e+00 8.28408479e-01] [8.90906743e-01 6.02688948e-37 1.71591521e-01] [1.09093257e-01 0.00000000e+00 8.28408479e-01] [1.09093257e-01 0.00000000e+00 1.71591521e-01] [8.28408479e-01 8.90906743e-01 1.64023752e-36] [1.71591521e-01 8.90906743e-01 2.16914518e-36] [8.28408479e-01 1.09093257e-01 0.00000000e+00] [1.71591521e-01 1.09093257e-01 0.00000000e+00] [1.12291305e-36 6.77300961e-01 5.98980002e-01] [2.97293189e-37 3.22699039e-01 5.98980002e-01] [8.48879148e-37 6.77300961e-01 4.01019998e-01] [0.00000000e+00 3.22699039e-01 4.01019998e-01] [5.98980002e-01 1.96782889e-36 6.77300961e-01] [5.98980002e-01 1.24565098e-36 3.22699039e-01] [4.01019998e-01 7.74564127e-37 6.77300961e-01] [4.01019998e-01 0.00000000e+00 3.22699039e-01] [6.77300961e-01 5.98980002e-01 1.51829097e-36] [3.22699039e-01 5.98980002e-01 1.77232074e-37] [6.77300961e-01 4.01019998e-01 1.26408294e-36] [3.22699039e-01 4.01019998e-01 0.00000000e+00] [5.00000000e-01 6.73424307e-01 6.07166439e-01] [5.00000000e-01 3.26575693e-01 6.07166439e-01] [5.00000000e-01 6.73424307e-01 3.92833561e-01] [5.00000000e-01 3.26575693e-01 3.92833561e-01] [6.07166439e-01 5.00000000e-01 6.73424307e-01] [6.07166439e-01 5.00000000e-01 3.26575693e-01] [3.92833561e-01 5.00000000e-01 6.73424307e-01] [3.92833561e-01 5.00000000e-01 3.26575693e-01] [6.73424307e-01 6.07166439e-01 5.00000000e-01] [3.26575693e-01 6.07166439e-01 5.00000000e-01] [6.73424307e-01 3.92833561e-01 5.00000000e-01] [3.26575693e-01 3.92833561e-01 5.00000000e-01] [5.00000000e-01 8.75458263e-01 8.90601803e-01] [5.00000000e-01 1.24541737e-01 8.90601803e-01] [5.00000000e-01 8.75458263e-01 1.09398197e-01] [5.00000000e-01 1.24541737e-01 1.09398197e-01] [8.90601803e-01 5.00000000e-01 8.75458263e-01] [8.90601803e-01 5.00000000e-01 1.24541737e-01] [1.09398197e-01 5.00000000e-01 8.75458263e-01] [1.09398197e-01 5.00000000e-01 1.24541737e-01] [8.75458263e-01 8.90601803e-01 5.00000000e-01] [1.24541737e-01 8.90601803e-01 5.00000000e-01] [8.75458263e-01 1.09398197e-01 5.00000000e-01] [1.24541737e-01 1.09398197e-01 5.00000000e-01] [8.82473482e-01 8.17316954e-01 2.98677428e-01] [1.17526518e-01 1.82683046e-01 2.98677428e-01] [1.17526518e-01 8.17316954e-01 7.01322572e-01] [8.82473482e-01 1.82683046e-01 7.01322572e-01] [2.98677428e-01 8.82473482e-01 8.17316954e-01] [2.98677428e-01 1.17526518e-01 1.82683046e-01] [7.01322572e-01 1.17526518e-01 8.17316954e-01] [7.01322572e-01 8.82473482e-01 1.82683046e-01] [8.17316954e-01 2.98677428e-01 8.82473482e-01] [1.82683046e-01 2.98677428e-01 1.17526518e-01] [8.17316954e-01 7.01322572e-01 1.17526518e-01] [1.82683046e-01 7.01322572e-01 8.82473482e-01] [1.17526518e-01 1.82683046e-01 7.01322572e-01] [8.82473482e-01 8.17316954e-01 7.01322572e-01] [8.82473482e-01 1.82683046e-01 2.98677428e-01] [1.17526518e-01 8.17316954e-01 2.98677428e-01] [7.01322572e-01 1.17526518e-01 1.82683046e-01] [7.01322572e-01 8.82473482e-01 8.17316954e-01] [2.98677428e-01 8.82473482e-01 1.82683046e-01] [2.98677428e-01 1.17526518e-01 8.17316954e-01] [1.82683046e-01 7.01322572e-01 1.17526518e-01] [8.17316954e-01 7.01322572e-01 8.82473482e-01] [1.82683046e-01 2.98677428e-01 8.82473482e-01] [8.17316954e-01 2.98677428e-01 1.17526518e-01] [6.14057218e-01 6.85431095e-01 1.94642726e-01] [3.85942782e-01 3.14568905e-01 1.94642726e-01] [3.85942782e-01 6.85431095e-01 8.05357274e-01] [6.14057218e-01 3.14568905e-01 8.05357274e-01] [1.94642726e-01 6.14057218e-01 6.85431095e-01] [1.94642726e-01 3.85942782e-01 3.14568905e-01] [8.05357274e-01 3.85942782e-01 6.85431095e-01] [8.05357274e-01 6.14057218e-01 3.14568905e-01] [6.85431095e-01 1.94642726e-01 6.14057218e-01] [3.14568905e-01 1.94642726e-01 3.85942782e-01] [6.85431095e-01 8.05357274e-01 3.85942782e-01] [3.14568905e-01 8.05357274e-01 6.14057218e-01] [3.85942782e-01 3.14568905e-01 8.05357274e-01] [6.14057218e-01 6.85431095e-01 8.05357274e-01] [6.14057218e-01 3.14568905e-01 1.94642726e-01] [3.85942782e-01 6.85431095e-01 1.94642726e-01] [8.05357274e-01 3.85942782e-01 3.14568905e-01] [8.05357274e-01 6.14057218e-01 6.85431095e-01] [1.94642726e-01 6.14057218e-01 3.14568905e-01] [1.94642726e-01 3.85942782e-01 6.85431095e-01] [3.14568905e-01 8.05357274e-01 3.85942782e-01] [6.85431095e-01 8.05357274e-01 6.14057218e-01] [3.14568905e-01 1.94642726e-01 6.14057218e-01] [6.85431095e-01 1.94642726e-01 3.85942782e-01] [0.00000000e+00 6.66919077e-01 7.97051974e-01] [0.00000000e+00 3.33080923e-01 7.97051974e-01] [5.42714233e-37 6.66919077e-01 2.02948026e-01] [1.13858290e-36 3.33080923e-01 2.02948026e-01] [7.97051974e-01 0.00000000e+00 6.66919077e-01] [7.97051974e-01 0.00000000e+00 3.33080923e-01] [2.02948026e-01 0.00000000e+00 6.66919077e-01] [2.02948026e-01 1.20198084e-36 3.33080923e-01] [6.66919077e-01 7.97051974e-01 0.00000000e+00] [3.33080923e-01 7.97051974e-01 0.00000000e+00] [6.66919077e-01 2.02948026e-01 0.00000000e+00] [3.33080923e-01 2.02948026e-01 8.47296802e-37] [5.00000000e-01 8.28223492e-01 7.04967509e-01] [5.00000000e-01 1.71776508e-01 7.04967509e-01] [5.00000000e-01 8.28223492e-01 2.95032491e-01] [5.00000000e-01 1.71776508e-01 2.95032491e-01] [7.04967509e-01 5.00000000e-01 8.28223492e-01] [7.04967509e-01 5.00000000e-01 1.71776508e-01] [2.95032491e-01 5.00000000e-01 8.28223492e-01] [2.95032491e-01 5.00000000e-01 1.71776508e-01] [8.28223492e-01 7.04967509e-01 5.00000000e-01] [1.71776508e-01 7.04967509e-01 5.00000000e-01] [8.28223492e-01 2.95032491e-01 5.00000000e-01] [1.71776508e-01 2.95032491e-01 5.00000000e-01]] cellpar = Cell([[12.660262680395807, 3.6839409932833055e-37, 0.0], [1.6042784859190405e-37, 12.660262680395807, 0.0], [0.0, 0.0, 12.660262680395807]]) forces = [[-4.25376094e-09 -1.23777877e-46 0.00000000e+00] [ 4.25376094e-09 1.23777877e-46 0.00000000e+00] [-5.39026507e-47 -4.25376094e-09 0.00000000e+00] [ 5.39026507e-47 4.25376094e-09 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 -4.25376094e-09] [ 0.00000000e+00 0.00000000e+00 4.25376094e-09] [-9.36959780e-10 2.60082976e-32 0.00000000e+00] [ 9.36959780e-10 2.72640831e-47 0.00000000e+00] [-1.18729323e-47 -9.36959780e-10 2.60082976e-32] [ 1.18729323e-47 9.36959780e-10 0.00000000e+00] [ 1.30041488e-32 3.78400655e-70 -9.36959780e-10] [ 0.00000000e+00 0.00000000e+00 9.36959780e-10] [-9.66895226e-09 -2.81351584e-46 0.00000000e+00] [ 9.66895226e-09 2.81351584e-46 0.00000000e+00] [-1.22522672e-46 -9.66895226e-09 0.00000000e+00] [ 1.22522672e-46 9.66895226e-09 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 -9.66895226e-09] [ 0.00000000e+00 0.00000000e+00 9.66895226e-09] [-3.54440266e-47 -2.79708723e-09 -1.64234646e-09] [ 3.54440266e-47 2.79708723e-09 -1.64234646e-09] [-3.54440266e-47 -2.79708723e-09 1.64234646e-09] [ 3.54440266e-47 2.79708723e-09 1.64234646e-09] [-1.64234646e-09 -4.77897465e-47 -2.79708723e-09] [-1.64234646e-09 -4.77897465e-47 2.79708723e-09] [ 1.64234646e-09 4.77897465e-47 -2.79708723e-09] [ 1.64234646e-09 4.77897465e-47 2.79708723e-09] [-2.79708723e-09 -1.64234646e-09 0.00000000e+00] [ 2.79708723e-09 -1.64234646e-09 0.00000000e+00] [-2.79708723e-09 1.64234646e-09 0.00000000e+00] [ 2.79708723e-09 1.64234646e-09 0.00000000e+00] [-9.33183425e-47 -7.36427459e-09 -6.05097813e-10] [ 9.33183425e-47 7.36427459e-09 -6.05097813e-10] [-9.33183425e-47 -7.36427459e-09 6.05097813e-10] [ 9.33183425e-47 7.36427459e-09 6.05097813e-10] [-6.05097813e-10 -1.76074122e-47 -7.36427459e-09] [-6.05097813e-10 -1.76074122e-47 7.36427459e-09] [ 6.05097813e-10 1.76074122e-47 -7.36427459e-09] [ 6.05097813e-10 1.76074122e-47 7.36427459e-09] [-7.36427459e-09 -6.05097813e-10 0.00000000e+00] [ 7.36427459e-09 -6.05097813e-10 0.00000000e+00] [-7.36427459e-09 6.05097813e-10 0.00000000e+00] [ 7.36427459e-09 6.05097813e-10 0.00000000e+00] [ 8.52788418e-48 6.72983243e-10 -2.48945997e-09] [-8.52788418e-48 -6.72983243e-10 -2.48945997e-09] [ 8.52788418e-48 6.72983243e-10 2.48945997e-09] [-8.52788418e-48 -6.72983243e-10 2.48945997e-09] [-2.48945997e-09 -7.24394419e-47 6.72983243e-10] [-2.48945997e-09 -7.24394419e-47 -6.72983243e-10] [ 2.48945997e-09 7.24394419e-47 6.72983243e-10] [ 2.48945997e-09 7.24394419e-47 -6.72983243e-10] [ 6.72983243e-10 -2.48945997e-09 0.00000000e+00] [-6.72983243e-10 -2.48945997e-09 0.00000000e+00] [ 6.72983243e-10 2.48945997e-09 0.00000000e+00] [-6.72983243e-10 2.48945997e-09 0.00000000e+00] [-6.39994985e-47 -5.05055992e-09 3.14010820e-10] [ 6.39994985e-47 5.05055992e-09 3.14010820e-10] [-6.39994985e-47 -5.05055992e-09 -3.14010820e-10] [ 6.39994985e-47 5.05055992e-09 -3.14010820e-10] [ 3.14010820e-10 9.13723011e-48 -5.05055992e-09] [ 3.14010820e-10 9.13723011e-48 5.05055992e-09] [-3.14010820e-10 -9.13723011e-48 -5.05055992e-09] [-3.14010820e-10 -9.13723011e-48 5.05055992e-09] [-5.05055992e-09 3.14010820e-10 0.00000000e+00] [ 5.05055992e-09 3.14010820e-10 0.00000000e+00] [-5.05055992e-09 -3.14010820e-10 0.00000000e+00] [ 5.05055992e-09 -3.14010820e-10 0.00000000e+00] [ 8.50022466e-11 -3.92111177e-09 4.90079170e-09] [-8.50022466e-11 3.92111177e-09 4.90079170e-09] [-8.50022466e-11 -3.92111177e-09 -4.90079170e-09] [ 8.50022466e-11 3.92111177e-09 -4.90079170e-09] [ 4.90079170e-09 8.50022466e-11 -3.92111177e-09] [ 4.90079170e-09 -8.50022466e-11 3.92111177e-09] [-4.90079170e-09 -8.50022466e-11 -3.92111177e-09] [-4.90079170e-09 8.50022466e-11 3.92111177e-09] [-3.92111177e-09 4.90079170e-09 8.50022466e-11] [ 3.92111177e-09 4.90079170e-09 -8.50022466e-11] [-3.92111177e-09 -4.90079170e-09 -8.50022466e-11] [ 3.92111177e-09 -4.90079170e-09 8.50022466e-11] [-8.50022466e-11 3.92111177e-09 -4.90079170e-09] [ 8.50022466e-11 -3.92111177e-09 -4.90079170e-09] [ 8.50022466e-11 3.92111177e-09 4.90079170e-09] [-8.50022466e-11 -3.92111177e-09 4.90079170e-09] [-4.90079170e-09 -8.50022466e-11 3.92111177e-09] [-4.90079170e-09 8.50022466e-11 -3.92111177e-09] [ 4.90079170e-09 8.50022466e-11 3.92111177e-09] [ 4.90079170e-09 -8.50022466e-11 -3.92111177e-09] [ 3.92111177e-09 -4.90079170e-09 -8.50022466e-11] [-3.92111177e-09 -4.90079170e-09 8.50022466e-11] [ 3.92111177e-09 4.90079170e-09 8.50022466e-11] [-3.92111177e-09 4.90079170e-09 -8.50022466e-11] [-9.42629164e-10 -4.60540672e-09 4.90224577e-09] [ 9.42629164e-10 4.60540672e-09 4.90224577e-09] [ 9.42629164e-10 -4.60540672e-09 -4.90224577e-09] [-9.42629164e-10 4.60540672e-09 -4.90224577e-09] [ 4.90224577e-09 -9.42629164e-10 -4.60540672e-09] [ 4.90224577e-09 9.42629164e-10 4.60540672e-09] [-4.90224577e-09 9.42629164e-10 -4.60540672e-09] [-4.90224577e-09 -9.42629164e-10 4.60540672e-09] [-4.60540672e-09 4.90224577e-09 -9.42629164e-10] [ 4.60540672e-09 4.90224577e-09 9.42629164e-10] [-4.60540672e-09 -4.90224577e-09 9.42629164e-10] [ 4.60540672e-09 -4.90224577e-09 -9.42629164e-10] [ 9.42629164e-10 4.60540672e-09 -4.90224577e-09] [-9.42629164e-10 -4.60540672e-09 -4.90224577e-09] [-9.42629164e-10 4.60540672e-09 4.90224577e-09] [ 9.42629164e-10 -4.60540672e-09 4.90224577e-09] [-4.90224577e-09 9.42629164e-10 4.60540672e-09] [-4.90224577e-09 -9.42629164e-10 -4.60540672e-09] [ 4.90224577e-09 -9.42629164e-10 4.60540672e-09] [ 4.90224577e-09 9.42629164e-10 -4.60540672e-09] [ 4.60540672e-09 -4.90224577e-09 9.42629164e-10] [-4.60540672e-09 -4.90224577e-09 -9.42629164e-10] [ 4.60540672e-09 4.90224577e-09 -9.42629164e-10] [-4.60540672e-09 4.90224577e-09 9.42629164e-10] [ 1.71153001e-48 1.35066447e-10 -1.37762813e-09] [-1.71153001e-48 -1.35066447e-10 -1.37762813e-09] [ 1.71153001e-48 1.35066447e-10 1.37762813e-09] [-1.71153001e-48 -1.35066447e-10 1.37762813e-09] [-1.37762813e-09 -4.00868519e-47 1.35066447e-10] [-1.37762813e-09 -4.00868519e-47 -1.35066447e-10] [ 1.37762813e-09 4.00868519e-47 1.35066447e-10] [ 1.37762813e-09 4.00868519e-47 -1.35066447e-10] [ 1.35066447e-10 -1.37762813e-09 0.00000000e+00] [-1.35066447e-10 -1.37762813e-09 0.00000000e+00] [ 1.35066447e-10 1.37762813e-09 0.00000000e+00] [-1.35066447e-10 1.37762813e-09 0.00000000e+00] [ 5.65321030e-48 4.46126579e-10 1.64445205e-09] [-5.65321030e-48 -4.46126579e-10 1.64445205e-09] [ 5.65321030e-48 4.46126579e-10 -1.64445205e-09] [-5.65321030e-48 -4.46126579e-10 -1.64445205e-09] [ 1.64445205e-09 4.78510161e-47 4.46126579e-10] [ 1.64445205e-09 4.78510161e-47 -4.46126579e-10] [-1.64445205e-09 -4.78510161e-47 4.46126579e-10] [-1.64445205e-09 -4.78510161e-47 -4.46126579e-10] [ 4.46126579e-10 1.64445205e-09 0.00000000e+00] [-4.46126579e-10 1.64445205e-09 0.00000000e+00] [ 4.46126579e-10 -1.64445205e-09 0.00000000e+00] [-4.46126579e-10 -1.64445205e-09 0.00000000e+00]] stress = [1.10129635e-11 1.10129635e-11 1.10129635e-11 0.00000000e+00 0.00000000e+00 1.73649794e-65] energy per atom = -4.83040707704673 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0