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 15:58:43 -665.614640 0.640113 BFGS: 1 15:58:43 -665.808504 0.520468 BFGS: 2 15:58:44 -666.401478 0.188150 BFGS: 3 15:58:46 -666.434150 0.177540 BFGS: 4 15:58:46 -666.457591 0.163844 BFGS: 5 15:58:47 -666.481636 0.133967 BFGS: 6 15:58:48 -666.493501 0.132896 BFGS: 7 15:58:49 -666.500708 0.130385 BFGS: 8 15:58:49 -666.507454 0.126419 BFGS: 9 15:58:50 -666.514041 0.121144 BFGS: 10 15:58:51 -666.518484 0.116941 BFGS: 11 15:58:52 -666.521873 0.113933 BFGS: 12 15:58:52 -666.526045 0.110424 BFGS: 13 15:58:53 -666.531673 0.105220 BFGS: 14 15:58:54 -666.537731 0.098572 BFGS: 15 15:58:55 -666.543146 0.091576 BFGS: 16 15:58:56 -666.548407 0.084060 BFGS: 17 15:58:56 -666.555020 0.073697 BFGS: 18 15:58:57 -666.563025 0.090738 BFGS: 19 15:58:58 -666.570363 0.076948 BFGS: 20 15:58:59 -666.575833 0.060030 BFGS: 21 15:58:59 -666.580314 0.059349 BFGS: 22 15:59:00 -666.584354 0.045404 BFGS: 23 15:59:01 -666.587592 0.049738 BFGS: 24 15:59:02 -666.590053 0.037831 BFGS: 25 15:59:03 -666.592093 0.029521 BFGS: 26 15:59:03 -666.593731 0.023870 BFGS: 27 15:59:04 -666.594701 0.023329 BFGS: 28 15:59:05 -666.595156 0.017861 BFGS: 29 15:59:06 -666.595441 0.013065 BFGS: 30 15:59:07 -666.595690 0.012503 BFGS: 31 15:59:07 -666.595853 0.007758 BFGS: 32 15:59:08 -666.595935 0.006496 BFGS: 33 15:59:09 -666.595993 0.005618 BFGS: 34 15:59:10 -666.596061 0.007794 BFGS: 35 15:59:11 -666.596118 0.006687 BFGS: 36 15:59:12 -666.596146 0.003434 BFGS: 37 15:59:12 -666.596156 0.002045 BFGS: 38 15:59:13 -666.596162 0.001701 BFGS: 39 15:59:14 -666.596168 0.001919 BFGS: 40 15:59:15 -666.596172 0.001421 BFGS: 41 15:59:16 -666.596174 0.001084 BFGS: 42 15:59:17 -666.596176 0.000847 BFGS: 43 15:59:18 -666.596176 0.000411 BFGS: 44 15:59:19 -666.596176 0.000364 BFGS: 45 15:59:20 -666.596176 0.000321 BFGS: 46 15:59:21 -666.596176 0.000250 BFGS: 47 15:59:22 -666.596176 0.000159 BFGS: 48 15:59:23 -666.596177 0.000138 BFGS: 49 15:59:23 -666.596177 0.000140 BFGS: 50 15:59:24 -666.596177 0.000126 BFGS: 51 15:59:25 -666.596177 0.000114 BFGS: 52 15:59:26 -666.596177 0.000103 BFGS: 53 15:59:26 -666.596177 0.000094 BFGS: 54 15:59:27 -666.596177 0.000080 BFGS: 55 15:59:27 -666.596177 0.000057 BFGS: 56 15:59:28 -666.596177 0.000051 BFGS: 57 15:59:29 -666.596177 0.000032 BFGS: 58 15:59:29 -666.596177 0.000031 BFGS: 59 15:59:30 -666.596177 0.000025 BFGS: 60 15:59:31 -666.596177 0.000016 BFGS: 61 15:59:31 -666.596177 0.000009 BFGS: 62 15:59:32 -666.596177 0.000007 BFGS: 63 15:59:33 -666.596177 0.000005 BFGS: 64 15:59:33 -666.596177 0.000003 BFGS: 65 15:59:34 -666.596177 0.000002 BFGS: 66 15:59:34 -666.596177 0.000001 BFGS: 67 15:59:35 -666.596177 0.000001 BFGS: 68 15:59:36 -666.596177 0.000001 BFGS: 69 15:59:36 -666.596177 0.000001 BFGS: 70 15:59:37 -666.596177 0.000001 BFGS: 71 15:59:37 -666.596177 0.000001 BFGS: 72 15:59:38 -666.596177 0.000001 BFGS: 73 15:59:39 -666.596177 0.000001 BFGS: 74 15:59:39 -666.596177 0.000001 BFGS: 75 15:59:40 -666.596177 0.000001 BFGS: 76 15:59:40 -666.596177 0.000000 BFGS: 77 15:59:41 -666.596177 0.000000 BFGS: 78 15:59:42 -666.596177 0.000000 BFGS: 79 15:59:42 -666.596177 0.000000 BFGS: 80 15:59:43 -666.596177 0.000000 BFGS: 81 15:59:44 -666.596177 0.000000 BFGS: 82 15:59:44 -666.596177 0.000000 BFGS: 83 15:59:45 -666.596177 0.000000 BFGS: 84 15:59:46 -666.596177 0.000000 BFGS: 85 15:59:46 -666.596177 0.000000 BFGS: 86 15:59:47 -666.596177 0.000000 BFGS: 87 15:59:47 -666.596177 0.000000 BFGS: 88 15:59:48 -666.596177 0.000000 BFGS: 89 15:59:49 -666.596177 0.000000 BFGS: 90 15:59:49 -666.596177 0.000000 BFGS: 91 15:59:50 -666.596177 0.000000 BFGS: 92 15:59:51 -666.596177 0.000000 BFGS: 93 15:59:51 -666.596177 0.000000 BFGS: 94 15:59:52 -666.596177 0.000000 BFGS: 95 15:59:52 -666.596177 0.000000 BFGS: 96 15:59:53 -666.596177 0.000000 BFGS: 97 15:59:54 -666.596177 0.000000 BFGS: 98 15:59:54 -666.596177 0.000000 BFGS: 99 15:59:55 -666.596177 0.000000 BFGS: 100 15:59:55 -666.596177 0.000000 BFGS: 101 15:59:56 -666.596177 0.000000 BFGS: 102 15:59:56 -666.596177 0.000000 BFGS: 103 15:59:57 -666.596177 0.000000 BFGS: 104 15:59:58 -666.596177 0.000000 BFGS: 105 15:59:58 -666.596177 0.000000 BFGS: 106 15:59:59 -666.596177 0.000000 BFGS: 107 15:59:59 -666.596177 0.000000 BFGS: 108 16:00:00 -666.596177 0.000000 BFGS: 109 16:00:00 -666.596177 0.000000 BFGS: 110 16:00:01 -666.596177 0.000000 BFGS: 111 16:00:01 -666.596177 0.000000 BFGS: 112 16:00:02 -666.596177 0.000000 BFGS: 113 16:00:03 -666.596177 0.000000 BFGS: 114 16:00:03 -666.596177 0.000000 BFGS: 115 16:00:04 -666.596177 0.000000 BFGS: 116 16:00:04 -666.596177 0.000000 BFGS: 117 16:00:05 -666.596177 0.000000 BFGS: 118 16:00:06 -666.596177 0.000000 BFGS: 119 16:00:06 -666.596177 0.000000 BFGS: 120 16:00:07 -666.596177 0.000000 BFGS: 121 16:00:07 -666.596177 0.000000 BFGS: 122 16:00:08 -666.596177 0.000000 BFGS: 123 16:00:08 -666.596177 0.000000 BFGS: 124 16:00:09 -666.596177 0.000000 BFGS: 125 16:00:09 -666.596177 0.000000 BFGS: 126 16:00:10 -666.596177 0.000000 BFGS: 127 16:00:11 -666.596177 0.000000 BFGS: 128 16:00:11 -666.596177 0.000000 BFGS: 129 16:00:12 -666.596177 0.000000 BFGS: 130 16:00:12 -666.596177 0.000000 BFGS: 131 16:00:13 -666.596177 0.000000 BFGS: 132 16:00:14 -666.596177 0.000000 BFGS: 133 16:00:14 -666.596177 0.000000 BFGS: 134 16:00:15 -666.596177 0.000000 BFGS: 135 16:00:16 -666.596177 0.000000 BFGS: 136 16:00:16 -666.596177 0.000000 BFGS: 137 16:00:17 -666.596177 0.000000 BFGS: 138 16:00:17 -666.596177 0.000000 BFGS: 139 16:00:18 -666.596177 0.000000 BFGS: 140 16:00:19 -666.596177 0.000000 BFGS: 141 16:00:19 -666.596177 0.000000 BFGS: 142 16:00:20 -666.596177 0.000000 BFGS: 143 16:00:20 -666.596177 0.000000 BFGS: 144 16:00:21 -666.596177 0.000000 BFGS: 145 16:00:21 -666.596177 0.000000 BFGS: 146 16:00:22 -666.596177 0.000000 BFGS: 147 16:00:22 -666.596177 0.000000 BFGS: 148 16:00:23 -666.596177 0.000000 BFGS: 149 16:00:23 -666.596177 0.000000 BFGS: 150 16:00:24 -666.596177 0.000000 BFGS: 151 16:00:25 -666.596177 0.000000 BFGS: 152 16:00:25 -666.596177 0.000000 BFGS: 153 16:00:26 -666.596177 0.000000 BFGS: 154 16:00:26 -666.596177 0.000000 BFGS: 155 16:00:27 -666.596177 0.000000 BFGS: 156 16:00:28 -666.596177 0.000000 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