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: MEAM_LAMMPS_ChoiKimSeol_2017_CrMn__MO_671124822359_002 ==== 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 17:20:03 -132.344987 2.316808 BFGS: 1 17:20:03 -132.576542 2.315653 BFGS: 2 17:20:04 -132.926174 2.313828 BFGS: 3 17:20:04 -133.275574 2.311906 BFGS: 4 17:20:05 -133.624727 2.309884 BFGS: 5 17:20:05 -133.973616 2.307763 BFGS: 6 17:20:06 -134.322225 2.305540 BFGS: 7 17:20:06 -134.670538 2.303215 BFGS: 8 17:20:07 -135.018538 2.300786 BFGS: 9 17:20:07 -135.366208 2.298252 BFGS: 10 17:20:08 -135.713532 2.295611 BFGS: 11 17:20:08 -136.060491 2.292864 BFGS: 12 17:20:08 -136.407068 2.290007 BFGS: 13 17:20:09 -136.753246 2.287041 BFGS: 14 17:20:09 -137.099006 2.283964 BFGS: 15 17:20:09 -137.444330 2.280774 BFGS: 16 17:20:09 -137.789201 2.277471 BFGS: 17 17:20:10 -138.133598 2.274054 BFGS: 18 17:20:10 -138.477503 2.270520 BFGS: 19 17:20:11 -138.820897 2.266868 BFGS: 20 17:20:11 -139.163762 2.263099 BFGS: 21 17:20:11 -139.506076 2.259209 BFGS: 22 17:20:12 -139.847821 2.255198 BFGS: 23 17:20:12 -140.188976 2.251065 BFGS: 24 17:20:13 -140.529522 2.246809 BFGS: 25 17:20:13 -140.869437 2.242428 BFGS: 26 17:20:13 -141.208702 2.237920 BFGS: 27 17:20:14 -141.547296 2.233286 BFGS: 28 17:20:14 -141.885197 2.228522 BFGS: 29 17:20:14 -142.222384 2.223629 BFGS: 30 17:20:14 -142.558837 2.218604 BFGS: 31 17:20:15 -142.894533 2.213448 BFGS: 32 17:20:15 -143.229451 2.208157 BFGS: 33 17:20:16 -143.563558 2.202176 BFGS: 34 17:20:16 -143.896632 2.194804 BFGS: 35 17:20:16 -144.228550 2.186414 BFGS: 36 17:20:16 -144.559366 2.178740 BFGS: 37 17:20:16 -144.889141 2.171556 BFGS: 38 17:20:17 -145.217908 2.164709 BFGS: 39 17:20:17 -145.545684 2.158091 BFGS: 40 17:20:17 -145.872474 2.151619 BFGS: 41 17:20:17 -146.198279 2.145231 BFGS: 42 17:20:17 -146.523092 2.138874 BFGS: 43 17:20:17 -146.846905 2.132504 BFGS: 44 17:20:17 -147.169705 2.126084 BFGS: 45 17:20:17 -147.491478 2.119581 BFGS: 46 17:20:18 -147.812207 2.112965 BFGS: 47 17:20:18 -148.131874 2.106212 BFGS: 48 17:20:18 -148.450456 2.099299 BFGS: 49 17:20:18 -148.767932 2.092208 BFGS: 50 17:20:18 -149.084274 2.084923 BFGS: 51 17:20:18 -149.399458 2.077431 BFGS: 52 17:20:18 -149.713454 2.069724 BFGS: 53 17:20:18 -150.026232 2.061795 BFGS: 54 17:20:18 -150.337762 2.053640 BFGS: 55 17:20:18 -150.647890 2.043362 BFGS: 56 17:20:19 -150.956317 2.032978 BFGS: 57 17:20:19 -151.263161 2.023160 BFGS: 58 17:20:19 -151.568511 2.013683 BFGS: 59 17:20:19 -151.872421 2.004390 BFGS: 60 17:20:19 -152.174857 1.993567 BFGS: 61 17:20:19 -152.475681 1.982330 BFGS: 62 17:20:19 -152.774944 1.971556 BFGS: 63 17:20:20 -153.072673 1.961087 BFGS: 64 17:20:20 -153.368875 1.950799 BFGS: 65 17:20:20 -153.663550 1.940594 BFGS: 66 17:20:20 -153.956685 1.930394 BFGS: 67 17:20:20 -154.248261 1.920139 BFGS: 68 17:20:20 -154.538253 1.909778 BFGS: 69 17:20:20 -154.826634 1.899272 BFGS: 70 17:20:20 -155.113372 1.888588 BFGS: 71 17:20:21 -155.398434 1.877704 BFGS: 72 17:20:21 -155.681722 1.865227 BFGS: 73 17:20:21 -155.963050 1.852376 BFGS: 74 17:20:21 -156.242449 1.839815 BFGS: 75 17:20:21 -156.519942 1.827416 BFGS: 76 17:20:21 -156.795533 1.815085 BFGS: 77 17:20:22 -157.069223 1.802750 BFGS: 78 17:20:22 -157.340999 1.790347 BFGS: 79 17:20:22 -157.610846 1.777823 BFGS: 80 17:20:22 -157.878743 1.765136 BFGS: 81 17:20:23 -158.144663 1.752251 BFGS: 82 17:20:23 -158.408576 1.739141 BFGS: 83 17:20:23 -158.670449 1.725786 BFGS: 84 17:20:24 -158.930249 1.712171 BFGS: 85 17:20:24 -159.187869 1.697203 BFGS: 86 17:20:24 -159.443180 1.682123 BFGS: 87 17:20:24 -159.696198 1.667116 BFGS: 88 17:20:24 -159.946818 1.650872 BFGS: 89 17:20:24 -160.194973 1.635009 BFGS: 90 17:20:24 -160.440717 1.619129 BFGS: 91 17:20:25 -160.683950 1.602780 BFGS: 92 17:20:25 -160.924684 1.586805 BFGS: 93 17:20:25 -161.162986 1.571000 BFGS: 94 17:20:25 -161.398886 1.555208 BFGS: 95 17:20:25 -161.632386 1.539312 BFGS: 96 17:20:25 -161.863451 1.522879 BFGS: 97 17:20:25 -162.092045 1.506275 BFGS: 98 17:20:25 -162.318137 1.489469 BFGS: 99 17:20:25 -162.541687 1.472419 BFGS: 100 17:20:26 -162.762650 1.455092 BFGS: 101 17:20:26 -162.980978 1.437469 BFGS: 102 17:20:26 -163.196618 1.419537 BFGS: 103 17:20:26 -163.409495 1.400848 BFGS: 104 17:20:27 -163.619499 1.381863 BFGS: 105 17:20:27 -163.826608 1.362734 BFGS: 106 17:20:27 -164.030799 1.343426 BFGS: 107 17:20:27 -164.232045 1.323917 BFGS: 108 17:20:27 -164.430314 1.304190 BFGS: 109 17:20:27 -164.625576 1.284235 BFGS: 110 17:20:28 -164.817795 1.264039 BFGS: 111 17:20:28 -165.006936 1.243589 BFGS: 112 17:20:28 -165.192960 1.222869 BFGS: 113 17:20:28 -165.375827 1.201868 BFGS: 114 17:20:28 -165.555495 1.180577 BFGS: 115 17:20:28 -165.731920 1.158991 BFGS: 116 17:20:29 -165.905058 1.137103 BFGS: 117 17:20:29 -166.074855 1.114547 BFGS: 118 17:20:29 -166.241158 1.091217 BFGS: 119 17:20:30 -166.403937 1.067902 BFGS: 120 17:20:30 -166.563189 1.044521 BFGS: 121 17:20:30 -166.718900 1.021009 BFGS: 122 17:20:31 -166.871046 0.997312 BFGS: 123 17:20:31 -167.019598 0.973389 BFGS: 124 17:20:31 -167.164519 0.949208 BFGS: 125 17:20:32 -167.305769 0.924745 BFGS: 126 17:20:32 -167.443306 0.899981 BFGS: 127 17:20:33 -167.577082 0.874900 BFGS: 128 17:20:33 -167.707050 0.849490 BFGS: 129 17:20:33 -167.833160 0.823742 BFGS: 130 17:20:34 -167.955362 0.797651 BFGS: 131 17:20:34 -168.073603 0.771213 BFGS: 132 17:20:35 -168.187832 0.744424 BFGS: 133 17:20:35 -168.297996 0.717283 BFGS: 134 17:20:35 -168.404042 0.689791 BFGS: 135 17:20:36 -168.505919 0.661946 BFGS: 136 17:20:36 -168.603573 0.633750 BFGS: 137 17:20:36 -168.696953 0.605202 BFGS: 138 17:20:36 -168.786005 0.576303 BFGS: 139 17:20:37 -168.870679 0.547054 BFGS: 140 17:20:37 -168.950921 0.517456 BFGS: 141 17:20:37 -169.026681 0.487504 BFGS: 142 17:20:38 -169.097905 0.457197 BFGS: 143 17:20:38 -169.164540 0.426531 BFGS: 144 17:20:38 -169.226533 0.395503 BFGS: 145 17:20:38 -169.283831 0.364109 BFGS: 146 17:20:38 -169.336380 0.332346 BFGS: 147 17:20:38 -169.384125 0.300212 BFGS: 148 17:20:39 -169.427011 0.267701 BFGS: 149 17:20:39 -169.464984 0.234813 BFGS: 150 17:20:39 -169.497989 0.201542 BFGS: 151 17:20:39 -169.525973 0.167885 BFGS: 152 17:20:40 -169.548880 0.133839 BFGS: 153 17:20:40 -169.566659 0.099401 BFGS: 154 17:20:40 -169.579264 0.064567 BFGS: 155 17:20:41 -169.586659 0.029335 BFGS: 156 17:20:41 -169.588893 0.019630 BFGS: 157 17:20:41 -169.589068 0.018886 BFGS: 158 17:20:42 -169.591483 0.007333 BFGS: 159 17:20:42 -169.591668 0.007607 BFGS: 160 17:20:42 -169.591720 0.006932 BFGS: 161 17:20:43 -169.591761 0.005714 BFGS: 162 17:20:43 -169.591839 0.003704 BFGS: 163 17:20:43 -169.591884 0.002557 BFGS: 164 17:20:43 -169.591899 0.002487 BFGS: 165 17:20:43 -169.591902 0.002444 BFGS: 166 17:20:43 -169.591905 0.002222 BFGS: 167 17:20:43 -169.591909 0.001670 BFGS: 168 17:20:43 -169.591913 0.001009 BFGS: 169 17:20:43 -169.591914 0.000648 BFGS: 170 17:20:43 -169.591914 0.000562 BFGS: 171 17:20:43 -169.591915 0.000494 BFGS: 172 17:20:44 -169.591915 0.000335 BFGS: 173 17:20:44 -169.591915 0.000217 BFGS: 174 17:20:44 -169.591915 0.000150 BFGS: 175 17:20:44 -169.591915 0.000117 BFGS: 176 17:20:45 -169.591916 0.000088 BFGS: 177 17:20:45 -169.591916 0.000044 BFGS: 178 17:20:45 -169.591916 0.000012 BFGS: 179 17:20:45 -169.591916 0.000003 BFGS: 180 17:20:45 -169.591916 0.000001 BFGS: 181 17:20:45 -169.591916 0.000000 BFGS: 182 17:20:46 -169.591916 0.000000 Minimization converged after 182 steps. Maximum force component: 7.191781371383543e-10 eV/Angstrom Maximum stress component: 5.846267707764484e-11 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 ] [0.18148006 0.18148006 0.18148006] [0.81851994 0.81851994 0.18148006] [0.81851994 0.18148006 0.81851994] [0.18148006 0.81851994 0.81851994] [0.68148006 0.68148006 0.68148006] [0.31851994 0.31851994 0.68148006] [0.31851994 0.68148006 0.31851994] [0.68148006 0.31851994 0.31851994] [0.35548225 0.35548225 0.9649173 ] [0.64451775 0.64451775 0.9649173 ] [0.64451775 0.35548225 0.0350827 ] [0.35548225 0.64451775 0.0350827 ] [0.9649173 0.35548225 0.35548225] [0.9649173 0.64451775 0.64451775] [0.0350827 0.64451775 0.35548225] [0.0350827 0.35548225 0.64451775] [0.35548225 0.9649173 0.35548225] [0.64451775 0.9649173 0.64451775] [0.35548225 0.0350827 0.64451775] [0.64451775 0.0350827 0.35548225] [0.85548225 0.85548225 0.4649173 ] [0.14451775 0.14451775 0.4649173 ] [0.14451775 0.85548225 0.5350827 ] [0.85548225 0.14451775 0.5350827 ] [0.4649173 0.85548225 0.85548225] [0.4649173 0.14451775 0.14451775] [0.5350827 0.14451775 0.85548225] [0.5350827 0.85548225 0.14451775] [0.85548225 0.4649173 0.85548225] [0.14451775 0.4649173 0.14451775] [0.85548225 0.5350827 0.14451775] [0.14451775 0.5350827 0.85548225] [0.08923855 0.08923855 0.72025736] [0.91076145 0.91076145 0.72025736] [0.91076145 0.08923855 0.27974264] [0.08923855 0.91076145 0.27974264] [0.72025736 0.08923855 0.08923855] [0.72025736 0.91076145 0.91076145] [0.27974264 0.91076145 0.08923855] [0.27974264 0.08923855 0.91076145] [0.08923855 0.72025736 0.08923855] [0.91076145 0.72025736 0.91076145] [0.08923855 0.27974264 0.91076145] [0.91076145 0.27974264 0.08923855] [0.58923855 0.58923855 0.22025736] [0.41076145 0.41076145 0.22025736] [0.41076145 0.58923855 0.77974264] [0.58923855 0.41076145 0.77974264] [0.22025736 0.58923855 0.58923855] [0.22025736 0.41076145 0.41076145] [0.77974264 0.41076145 0.58923855] [0.77974264 0.58923855 0.41076145] [0.58923855 0.22025736 0.58923855] [0.41076145 0.22025736 0.41076145] [0.58923855 0.77974264 0.41076145] [0.41076145 0.77974264 0.58923855]] cellpar = Cell([[8.969294321154994, 1.926570673177352e-31, 1.251554453546762e-31], [-3.290673961486319e-32, 8.969294321154994, -2.1595517102558982e-17], [1.052225865656332e-31, -2.1595517102559053e-17, 8.969294321154994]]) forces = [[-3.68516960e-32 -3.68516960e-32 -3.68516960e-32] [-3.68516960e-32 -3.68516960e-32 -3.68516960e-32] [ 2.39375008e-11 2.39375008e-11 2.39375008e-11] [-2.39375008e-11 -2.39375008e-11 2.39375008e-11] [-2.39375008e-11 2.39375008e-11 -2.39375008e-11] [ 2.39375008e-11 -2.39375008e-11 -2.39375008e-11] [ 2.39375008e-11 2.39375008e-11 2.39375008e-11] [-2.39375008e-11 -2.39375008e-11 2.39375008e-11] [-2.39375008e-11 2.39375008e-11 -2.39375008e-11] [ 2.39375008e-11 -2.39375008e-11 -2.39375008e-11] [-4.60196650e-11 -4.60196650e-11 -3.24455753e-10] [ 4.60196650e-11 4.60196650e-11 -3.24455753e-10] [ 4.60196650e-11 -4.60196650e-11 3.24455753e-10] [-4.60196650e-11 4.60196650e-11 3.24455753e-10] [-3.24455753e-10 -4.60196650e-11 -4.60196650e-11] [-3.24455753e-10 4.60196650e-11 4.60196650e-11] [ 3.24455753e-10 4.60196650e-11 -4.60196650e-11] [ 3.24455753e-10 -4.60196650e-11 4.60196650e-11] [-4.60196650e-11 -3.24455753e-10 -4.60196650e-11] [ 4.60196650e-11 -3.24455753e-10 4.60196650e-11] [-4.60196650e-11 3.24455753e-10 4.60196650e-11] [ 4.60196650e-11 3.24455753e-10 -4.60196650e-11] [-4.60196650e-11 -4.60196650e-11 -3.24455753e-10] [ 4.60196650e-11 4.60196650e-11 -3.24455753e-10] [ 4.60196650e-11 -4.60196650e-11 3.24455753e-10] [-4.60196650e-11 4.60196650e-11 3.24455753e-10] [-3.24455753e-10 -4.60196650e-11 -4.60196650e-11] [-3.24455753e-10 4.60196650e-11 4.60196650e-11] [ 3.24455753e-10 4.60196650e-11 -4.60196650e-11] [ 3.24455753e-10 -4.60196650e-11 4.60196650e-11] [-4.60196650e-11 -3.24455753e-10 -4.60196650e-11] [ 4.60196650e-11 -3.24455753e-10 4.60196650e-11] [-4.60196650e-11 3.24455753e-10 4.60196650e-11] [ 4.60196650e-11 3.24455753e-10 -4.60196650e-11] [-7.19178137e-10 -7.19178137e-10 3.02545825e-10] [ 7.19178137e-10 7.19178137e-10 3.02545825e-10] [ 7.19178137e-10 -7.19178137e-10 -3.02545825e-10] [-7.19178137e-10 7.19178137e-10 -3.02545825e-10] [ 3.02545825e-10 -7.19178137e-10 -7.19178137e-10] [ 3.02545825e-10 7.19178137e-10 7.19178137e-10] [-3.02545825e-10 7.19178137e-10 -7.19178137e-10] [-3.02545825e-10 -7.19178137e-10 7.19178137e-10] [-7.19178137e-10 3.02545825e-10 -7.19178137e-10] [ 7.19178137e-10 3.02545825e-10 7.19178137e-10] [-7.19178137e-10 -3.02545825e-10 7.19178137e-10] [ 7.19178137e-10 -3.02545825e-10 -7.19178137e-10] [-7.19178137e-10 -7.19178137e-10 3.02545825e-10] [ 7.19178137e-10 7.19178137e-10 3.02545825e-10] [ 7.19178137e-10 -7.19178137e-10 -3.02545825e-10] [-7.19178137e-10 7.19178137e-10 -3.02545825e-10] [ 3.02545825e-10 -7.19178137e-10 -7.19178137e-10] [ 3.02545825e-10 7.19178137e-10 7.19178137e-10] [-3.02545825e-10 7.19178137e-10 -7.19178137e-10] [-3.02545825e-10 -7.19178137e-10 7.19178137e-10] [-7.19178137e-10 3.02545825e-10 -7.19178137e-10] [ 7.19178137e-10 3.02545825e-10 7.19178137e-10] [-7.19178137e-10 -3.02545825e-10 7.19178137e-10] [ 7.19178137e-10 -3.02545825e-10 -7.19178137e-10]] stress = [ 5.84626771e-11 5.84626771e-11 5.84626771e-11 8.98453868e-27 -1.11719946e-35 1.73826378e-51] energy per atom = -2.923998543278652 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0