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 16:26:19 -108.369922 1.846762 BFGS: 1 16:26:19 -108.510309 1.842140 BFGS: 2 16:26:19 -108.760382 1.829791 BFGS: 3 16:26:20 -108.993940 1.813395 BFGS: 4 16:26:20 -109.213073 1.793250 BFGS: 5 16:26:20 -109.419427 1.769641 BFGS: 6 16:26:20 -109.614320 1.742835 BFGS: 7 16:26:20 -109.798828 1.713038 BFGS: 8 16:26:20 -109.973783 1.680270 BFGS: 9 16:26:20 -110.139735 1.644613 BFGS: 10 16:26:20 -110.297113 1.606263 BFGS: 11 16:26:20 -110.446296 1.565440 BFGS: 12 16:26:21 -110.587629 1.522325 BFGS: 13 16:26:21 -110.721439 1.477111 BFGS: 14 16:26:21 -110.848045 1.430005 BFGS: 15 16:26:21 -110.967761 1.381263 BFGS: 16 16:26:21 -111.080901 1.331028 BFGS: 17 16:26:21 -111.187783 1.279554 BFGS: 18 16:26:21 -111.288728 1.227050 BFGS: 19 16:26:21 -111.384061 1.173772 BFGS: 20 16:26:21 -111.474110 1.119946 BFGS: 21 16:26:21 -111.559210 1.065997 BFGS: 22 16:26:21 -111.639713 1.012639 BFGS: 23 16:26:22 -111.715959 0.960144 BFGS: 24 16:26:22 -111.788257 0.908681 BFGS: 25 16:26:22 -111.856890 0.858324 BFGS: 26 16:26:22 -111.922116 0.809113 BFGS: 27 16:26:22 -111.984166 0.761132 BFGS: 28 16:26:22 -112.043248 0.714371 BFGS: 29 16:26:22 -112.099550 0.668890 BFGS: 30 16:26:22 -112.153239 0.624603 BFGS: 31 16:26:22 -112.204466 0.581573 BFGS: 32 16:26:22 -112.253363 0.539781 BFGS: 33 16:26:22 -112.300047 0.499201 BFGS: 34 16:26:23 -112.344625 0.460036 BFGS: 35 16:26:23 -112.387194 0.422287 BFGS: 36 16:26:23 -112.427835 0.385902 BFGS: 37 16:26:23 -112.466615 0.350900 BFGS: 38 16:26:23 -112.503592 0.317272 BFGS: 39 16:26:23 -112.538814 0.285002 BFGS: 40 16:26:23 -112.572310 0.253961 BFGS: 41 16:26:23 -112.604089 0.232482 BFGS: 42 16:26:23 -112.634138 0.218110 BFGS: 43 16:26:24 -112.662322 0.242650 BFGS: 44 16:26:24 -112.688481 0.265477 BFGS: 45 16:26:24 -112.712505 0.285573 BFGS: 46 16:26:24 -112.734432 0.300728 BFGS: 47 16:26:24 -112.754798 0.304944 BFGS: 48 16:26:24 -112.771194 0.282593 BFGS: 49 16:26:24 -112.787723 0.229005 BFGS: 50 16:26:24 -112.801883 0.211718 BFGS: 51 16:26:24 -112.808273 0.247753 BFGS: 52 16:26:24 -112.813464 0.260515 BFGS: 53 16:26:24 -112.822945 0.259321 BFGS: 54 16:26:24 -112.836642 0.233999 BFGS: 55 16:26:25 -112.846727 0.207098 BFGS: 56 16:26:25 -112.856008 0.179948 BFGS: 57 16:26:25 -112.864800 0.152960 BFGS: 58 16:26:25 -112.873145 0.129106 BFGS: 59 16:26:25 -112.881069 0.128295 BFGS: 60 16:26:25 -112.888624 0.125369 BFGS: 61 16:26:25 -112.895883 0.120844 BFGS: 62 16:26:25 -112.902927 0.115178 BFGS: 63 16:26:25 -112.909846 0.108753 BFGS: 64 16:26:25 -112.916733 0.102023 BFGS: 65 16:26:25 -112.923682 0.095525 BFGS: 66 16:26:26 -112.930810 0.089951 BFGS: 67 16:26:26 -112.938233 0.086065 BFGS: 68 16:26:26 -112.945542 0.084034 BFGS: 69 16:26:26 -112.951354 0.079138 BFGS: 70 16:26:26 -112.954722 0.065208 BFGS: 71 16:26:26 -112.957455 0.041225 BFGS: 72 16:26:26 -112.958735 0.030995 BFGS: 73 16:26:26 -112.959728 0.027655 BFGS: 74 16:26:26 -112.960556 0.023641 BFGS: 75 16:26:26 -112.961088 0.022373 BFGS: 76 16:26:26 -112.961312 0.016949 BFGS: 77 16:26:27 -112.961445 0.010345 BFGS: 78 16:26:27 -112.961536 0.006103 BFGS: 79 16:26:27 -112.961578 0.004537 BFGS: 80 16:26:27 -112.961592 0.003320 BFGS: 81 16:26:27 -112.961600 0.002761 BFGS: 82 16:26:27 -112.961606 0.002367 BFGS: 83 16:26:27 -112.961609 0.001897 BFGS: 84 16:26:27 -112.961610 0.001373 BFGS: 85 16:26:27 -112.961611 0.000928 BFGS: 86 16:26:27 -112.961611 0.000716 BFGS: 87 16:26:27 -112.961611 0.000500 BFGS: 88 16:26:28 -112.961612 0.000384 BFGS: 89 16:26:28 -112.961612 0.000285 BFGS: 90 16:26:28 -112.961612 0.000151 BFGS: 91 16:26:28 -112.961612 0.000109 BFGS: 92 16:26:28 -112.961612 0.000096 BFGS: 93 16:26:28 -112.961612 0.000072 BFGS: 94 16:26:28 -112.961612 0.000051 BFGS: 95 16:26:28 -112.961612 0.000033 BFGS: 96 16:26:28 -112.961612 0.000027 BFGS: 97 16:26:28 -112.961612 0.000021 BFGS: 98 16:26:28 -112.961612 0.000012 BFGS: 99 16:26:29 -112.961612 0.000007 BFGS: 100 16:26:29 -112.961612 0.000005 BFGS: 101 16:26:29 -112.961612 0.000004 BFGS: 102 16:26:29 -112.961612 0.000003 BFGS: 103 16:26:29 -112.961612 0.000002 BFGS: 104 16:26:29 -112.961612 0.000001 BFGS: 105 16:26:29 -112.961612 0.000000 BFGS: 106 16:26:29 -112.961612 0.000000 BFGS: 107 16:26:29 -112.961612 0.000000 BFGS: 108 16:26:29 -112.961612 0.000000 BFGS: 109 16:26:30 -112.961612 0.000000 BFGS: 110 16:26:30 -112.961612 0.000000 BFGS: 111 16:26:30 -112.961612 0.000000 BFGS: 112 16:26:30 -112.961612 0.000000 BFGS: 113 16:26:30 -112.961612 0.000000 BFGS: 114 16:26:30 -112.961612 0.000000 BFGS: 115 16:26:30 -112.961612 0.000000 BFGS: 116 16:26:30 -112.961612 0.000000 BFGS: 117 16:26:30 -112.961612 0.000000 BFGS: 118 16:26:31 -112.961612 0.000000 BFGS: 119 16:26:31 -112.961612 0.000000 BFGS: 120 16:26:31 -112.961612 0.000000 BFGS: 121 16:26:31 -112.961612 0.000000 BFGS: 122 16:26:31 -112.961612 0.000000 BFGS: 123 16:26:31 -112.961612 0.000000 BFGS: 124 16:26:31 -112.961612 0.000000 BFGS: 125 16:26:31 -112.961612 0.000000 BFGS: 126 16:26:31 -112.961612 0.000000 BFGS: 127 16:26:31 -112.961612 0.000000 BFGS: 128 16:26:31 -112.961612 0.000000 BFGS: 129 16:26:32 -112.961612 0.000000 BFGS: 130 16:26:32 -112.961612 0.000000 BFGS: 131 16:26:32 -112.961612 0.000000 BFGS: 132 16:26:32 -112.961612 0.000000 BFGS: 133 16:26:32 -112.961612 0.000000 BFGS: 134 16:26:32 -112.961612 0.000000 BFGS: 135 16:26:32 -112.961612 0.000000 BFGS: 136 16:26:32 -112.961612 0.000000 BFGS: 137 16:26:32 -112.961612 0.000000 BFGS: 138 16:26:32 -112.961612 0.000000 BFGS: 139 16:26:32 -112.961612 0.000000 BFGS: 140 16:26:32 -112.961612 0.000000 BFGS: 141 16:26:33 -112.961612 0.000000 BFGS: 142 16:26:33 -112.961612 0.000000 BFGS: 143 16:26:33 -112.961612 0.000000 BFGS: 144 16:26:33 -112.961612 0.000000 BFGS: 145 16:26:33 -112.961612 0.000000 BFGS: 146 16:26:33 -112.961612 0.000000 BFGS: 147 16:26:33 -112.961612 0.000000 BFGS: 148 16:26:33 -112.961612 0.000000 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