element(s): ['Fe', 'P'] AFLOW prototype label: A3B_tI32_82_3g_g Parameter names: ['a', 'c/a', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.4505', '0.51276652', '0.42073006', '0.89643838', '0.47456702', '0.63998625', '0.45892798', '0.73273467', '0.33410507', '0.78383957', '0.021590765', '0.71116935', '0.44810548', '0.23778968'] model name: EAM_Dynamo_AcklandMendelevSrolovitz_2004_FeP__MO_884343146310_005 ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'Fe', 'Fe', 'P'] representative atom coordinates = [[0.42073006 0.39643838 0.22456702] [0.13998625 0.45892798 0.98273467] [0.33410507 0.28383957 0.77159077] [0.21116935 0.44810548 0.48778968]] spacegroup = 82 cell = [[9.4505, 0, 0], [0, 9.4505, 0], [0, 0, 4.8459]] ========================================= Step Time Energy fmax BFGS: 0 15:45:22 -108.369922 1.8468 BFGS: 1 15:45:22 -108.510309 1.8421 BFGS: 2 15:45:22 -108.760382 1.8298 BFGS: 3 15:45:22 -108.993940 1.8134 BFGS: 4 15:45:22 -109.213073 1.7932 BFGS: 5 15:45:22 -109.419427 1.7696 BFGS: 6 15:45:22 -109.614320 1.7428 BFGS: 7 15:45:22 -109.798828 1.7130 BFGS: 8 15:45:22 -109.973783 1.6803 BFGS: 9 15:45:22 -110.139735 1.6446 BFGS: 10 15:45:22 -110.297113 1.6063 BFGS: 11 15:45:22 -110.446296 1.5654 BFGS: 12 15:45:22 -110.587629 1.5223 BFGS: 13 15:45:22 -110.721439 1.4771 BFGS: 14 15:45:22 -110.848045 1.4300 BFGS: 15 15:45:22 -110.967761 1.3813 BFGS: 16 15:45:22 -111.080901 1.3310 BFGS: 17 15:45:22 -111.187783 1.2796 BFGS: 18 15:45:22 -111.288728 1.2270 BFGS: 19 15:45:22 -111.384061 1.1738 BFGS: 20 15:45:22 -111.474110 1.1199 BFGS: 21 15:45:22 -111.559210 1.0660 BFGS: 22 15:45:22 -111.639713 1.0126 BFGS: 23 15:45:22 -111.715959 0.9601 BFGS: 24 15:45:22 -111.788257 0.9087 BFGS: 25 15:45:22 -111.856890 0.8583 BFGS: 26 15:45:22 -111.922116 0.8091 BFGS: 27 15:45:22 -111.984166 0.7611 BFGS: 28 15:45:22 -112.043248 0.7144 BFGS: 29 15:45:22 -112.099550 0.6689 BFGS: 30 15:45:22 -112.153239 0.6246 BFGS: 31 15:45:22 -112.204466 0.5816 BFGS: 32 15:45:22 -112.253363 0.5398 BFGS: 33 15:45:22 -112.300047 0.4992 BFGS: 34 15:45:22 -112.344625 0.4600 BFGS: 35 15:45:22 -112.387194 0.4223 BFGS: 36 15:45:22 -112.427835 0.3859 BFGS: 37 15:45:22 -112.466615 0.3509 BFGS: 38 15:45:22 -112.503592 0.3173 BFGS: 39 15:45:22 -112.538814 0.2850 BFGS: 40 15:45:22 -112.572310 0.2540 BFGS: 41 15:45:22 -112.604089 0.2325 BFGS: 42 15:45:22 -112.634138 0.2181 BFGS: 43 15:45:22 -112.662322 0.2426 BFGS: 44 15:45:22 -112.688481 0.2655 BFGS: 45 15:45:23 -112.712505 0.2856 BFGS: 46 15:45:23 -112.734432 0.3007 BFGS: 47 15:45:23 -112.754798 0.3049 BFGS: 48 15:45:23 -112.771194 0.2826 BFGS: 49 15:45:23 -112.787723 0.2290 BFGS: 50 15:45:23 -112.801883 0.2117 BFGS: 51 15:45:23 -112.808273 0.2478 BFGS: 52 15:45:23 -112.813464 0.2605 BFGS: 53 15:45:23 -112.822945 0.2593 BFGS: 54 15:45:23 -112.836642 0.2340 BFGS: 55 15:45:23 -112.846727 0.2071 BFGS: 56 15:45:23 -112.856008 0.1799 BFGS: 57 15:45:23 -112.864800 0.1530 BFGS: 58 15:45:23 -112.873145 0.1291 BFGS: 59 15:45:23 -112.881069 0.1283 BFGS: 60 15:45:23 -112.888624 0.1254 BFGS: 61 15:45:23 -112.895883 0.1208 BFGS: 62 15:45:23 -112.902927 0.1152 BFGS: 63 15:45:23 -112.909846 0.1088 BFGS: 64 15:45:23 -112.916733 0.1020 BFGS: 65 15:45:23 -112.923682 0.0955 BFGS: 66 15:45:23 -112.930810 0.0900 BFGS: 67 15:45:23 -112.938233 0.0861 BFGS: 68 15:45:23 -112.945542 0.0840 BFGS: 69 15:45:23 -112.951354 0.0791 BFGS: 70 15:45:23 -112.954722 0.0652 BFGS: 71 15:45:23 -112.957455 0.0412 BFGS: 72 15:45:23 -112.958735 0.0310 BFGS: 73 15:45:23 -112.959728 0.0277 BFGS: 74 15:45:23 -112.960556 0.0236 BFGS: 75 15:45:24 -112.961088 0.0224 BFGS: 76 15:45:24 -112.961312 0.0169 BFGS: 77 15:45:24 -112.961445 0.0103 BFGS: 78 15:45:24 -112.961536 0.0061 BFGS: 79 15:45:24 -112.961578 0.0045 BFGS: 80 15:45:24 -112.961592 0.0033 BFGS: 81 15:45:24 -112.961600 0.0028 BFGS: 82 15:45:24 -112.961606 0.0024 BFGS: 83 15:45:24 -112.961609 0.0019 BFGS: 84 15:45:24 -112.961610 0.0014 BFGS: 85 15:45:24 -112.961611 0.0009 BFGS: 86 15:45:24 -112.961611 0.0007 BFGS: 87 15:45:25 -112.961611 0.0005 BFGS: 88 15:45:25 -112.961612 0.0004 BFGS: 89 15:45:25 -112.961612 0.0003 BFGS: 90 15:45:25 -112.961612 0.0002 BFGS: 91 15:45:25 -112.961612 0.0001 BFGS: 92 15:45:25 -112.961612 0.0001 BFGS: 93 15:45:25 -112.961612 0.0001 BFGS: 94 15:45:25 -112.961612 0.0001 BFGS: 95 15:45:25 -112.961612 0.0000 BFGS: 96 15:45:25 -112.961612 0.0000 BFGS: 97 15:45:25 -112.961612 0.0000 BFGS: 98 15:45:25 -112.961612 0.0000 BFGS: 99 15:45:25 -112.961612 0.0000 BFGS: 100 15:45:25 -112.961612 0.0000 BFGS: 101 15:45:25 -112.961612 0.0000 BFGS: 102 15:45:25 -112.961612 0.0000 BFGS: 103 15:45:25 -112.961612 0.0000 BFGS: 104 15:45:25 -112.961612 0.0000 BFGS: 105 15:45:25 -112.961612 0.0000 BFGS: 106 15:45:25 -112.961612 0.0000 BFGS: 107 15:45:25 -112.961612 0.0000 BFGS: 108 15:45:25 -112.961612 0.0000 BFGS: 109 15:45:25 -112.961612 0.0000 BFGS: 110 15:45:25 -112.961612 0.0000 BFGS: 111 15:45:25 -112.961612 0.0000 BFGS: 112 15:45:25 -112.961612 0.0000 BFGS: 113 15:45:25 -112.961612 0.0000 BFGS: 114 15:45:25 -112.961612 0.0000 BFGS: 115 15:45:25 -112.961612 0.0000 BFGS: 116 15:45:25 -112.961612 0.0000 BFGS: 117 15:45:25 -112.961612 0.0000 BFGS: 118 15:45:25 -112.961612 0.0000 BFGS: 119 15:45:26 -112.961612 0.0000 BFGS: 120 15:45:26 -112.961612 0.0000 BFGS: 121 15:45:26 -112.961612 0.0000 BFGS: 122 15:45:26 -112.961612 0.0000 BFGS: 123 15:45:26 -112.961612 0.0000 BFGS: 124 15:45:26 -112.961612 0.0000 BFGS: 125 15:45:26 -112.961612 0.0000 BFGS: 126 15:45:26 -112.961612 0.0000 BFGS: 127 15:45:26 -112.961612 0.0000 BFGS: 128 15:45:26 -112.961612 0.0000 BFGS: 129 15:45:26 -112.961612 0.0000 BFGS: 130 15:45:26 -112.961612 0.0000 BFGS: 131 15:45:26 -112.961612 0.0000 BFGS: 132 15:45:26 -112.961612 0.0000 BFGS: 133 15:45:26 -112.961612 0.0000 BFGS: 134 15:45:26 -112.961612 0.0000 BFGS: 135 15:45:26 -112.961612 0.0000 BFGS: 136 15:45:26 -112.961612 0.0000 BFGS: 137 15:45:26 -112.961612 0.0000 BFGS: 138 15:45:26 -112.961612 0.0000 BFGS: 139 15:45:26 -112.961612 0.0000 BFGS: 140 15:45:26 -112.961612 0.0000 BFGS: 141 15:45:26 -112.961612 0.0000 BFGS: 142 15:45:26 -112.961612 0.0000 BFGS: 143 15:45:26 -112.961612 0.0000 BFGS: 144 15:45:26 -112.961612 0.0000 BFGS: 145 15:45:26 -112.961612 0.0000 BFGS: 146 15:45:26 -112.961612 0.0000 BFGS: 147 15:45:26 -112.961612 0.0000 BFGS: 148 15:45:26 -112.961612 0.0000 Minimization converged after 148 steps. Maximum force component: 8.75213672027345e-09 eV/Angstrom Maximum stress component: 2.2540026823874758e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P'] basis = [[0.42261885 0.39959545 0.23139015] [0.57738115 0.60040455 0.23139015] [0.39959545 0.57738115 0.76860985] [0.60040455 0.42261885 0.76860985] [0.92261885 0.89959545 0.73139015] [0.07738115 0.10040455 0.73139015] [0.89959545 0.07738115 0.26860985] [0.10040455 0.92261885 0.26860985] [0.13989807 0.46291949 0.99515276] [0.86010193 0.53708051 0.99515276] [0.46291949 0.86010193 0.00484724] [0.53708051 0.13989807 0.00484724] [0.63989807 0.96291949 0.49515276] [0.36010193 0.03708051 0.49515276] [0.96291949 0.36010193 0.50484724] [0.03708051 0.63989807 0.50484724] [0.33495871 0.28201123 0.75791298] [0.66504129 0.71798877 0.75791298] [0.28201123 0.66504129 0.24208702] [0.71798877 0.33495871 0.24208702] [0.83495871 0.78201123 0.25791298] [0.16504129 0.21798877 0.25791298] [0.78201123 0.16504129 0.74208702] [0.21798877 0.83495871 0.74208702] [0.20842101 0.45144041 0.4977441 ] [0.79157899 0.54855959 0.4977441 ] [0.45144041 0.79157899 0.5022559 ] [0.54855959 0.20842101 0.5022559 ] [0.70842101 0.95144041 0.9977441 ] [0.29157899 0.04855959 0.9977441 ] [0.95144041 0.29157899 0.0022559 ] [0.04855959 0.70842101 0.0022559 ]] cellpar = Cell([[9.22120491573095, -1.8611410939697694e-18, -5.819885442846056e-37], [1.861141093969768e-18, 9.221204915730953, -3.1329728011382337e-18], [6.85355629063124e-37, -1.722775568487115e-18, 4.391086373442461]]) forces = [[ 8.75213672e-09 -4.40732384e-09 -2.15125928e-09] [-8.75213672e-09 4.40732384e-09 -2.15125928e-09] [-4.40732384e-09 -8.75213672e-09 2.15125928e-09] [ 4.40732384e-09 8.75213672e-09 2.15125928e-09] [ 8.75213672e-09 -4.40732384e-09 -2.15125928e-09] [-8.75213672e-09 4.40732384e-09 -2.15125928e-09] [-4.40732384e-09 -8.75213672e-09 2.15125928e-09] [ 4.40732384e-09 8.75213672e-09 2.15125928e-09] [ 2.55457520e-09 -1.08008085e-09 8.48464850e-09] [-2.55457520e-09 1.08008085e-09 8.48464850e-09] [-1.08008085e-09 -2.55457520e-09 -8.48464850e-09] [ 1.08008085e-09 2.55457520e-09 -8.48464850e-09] [ 2.55457520e-09 -1.08008085e-09 8.48464850e-09] [-2.55457520e-09 1.08008085e-09 8.48464850e-09] [-1.08008085e-09 -2.55457520e-09 -8.48464850e-09] [ 1.08008085e-09 2.55457520e-09 -8.48464850e-09] [-4.26337173e-09 -1.83475329e-09 -3.10641749e-09] [ 4.26337173e-09 1.83475329e-09 -3.10641749e-09] [-1.83475329e-09 4.26337173e-09 3.10641749e-09] [ 1.83475329e-09 -4.26337173e-09 3.10641749e-09] [-4.26337173e-09 -1.83475329e-09 -3.10641749e-09] [ 4.26337173e-09 1.83475329e-09 -3.10641749e-09] [-1.83475329e-09 4.26337173e-09 3.10641749e-09] [ 1.83475329e-09 -4.26337173e-09 3.10641749e-09] [-1.69564841e-09 3.38293619e-09 4.86769624e-09] [ 1.69564841e-09 -3.38293619e-09 4.86769624e-09] [ 3.38293619e-09 1.69564841e-09 -4.86769624e-09] [-3.38293619e-09 -1.69564841e-09 -4.86769624e-09] [-1.69564841e-09 3.38293619e-09 4.86769624e-09] [ 1.69564841e-09 -3.38293619e-09 4.86769624e-09] [ 3.38293619e-09 1.69564841e-09 -4.86769624e-09] [-3.38293619e-09 -1.69564841e-09 -4.86769624e-09]] stress = [-7.05513276e-11 -7.05513276e-11 -2.25400268e-10 -1.12232910e-28 3.03455598e-48 3.83457474e-45] energy per atom = -3.5300503654710496 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0