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 15:27:58 -108.369922 1.846762 BFGS: 1 15:27:58 -108.510309 1.842140 BFGS: 2 15:27:58 -108.760382 1.829791 BFGS: 3 15:27:58 -108.993940 1.813395 BFGS: 4 15:27:58 -109.213073 1.793250 BFGS: 5 15:27:59 -109.419427 1.769641 BFGS: 6 15:27:59 -109.614320 1.742835 BFGS: 7 15:27:59 -109.798828 1.713038 BFGS: 8 15:27:59 -109.973783 1.680270 BFGS: 9 15:27:59 -110.139735 1.644613 BFGS: 10 15:27:59 -110.297113 1.606263 BFGS: 11 15:27:59 -110.446296 1.565440 BFGS: 12 15:27:59 -110.587629 1.522325 BFGS: 13 15:27:59 -110.721439 1.477111 BFGS: 14 15:27:59 -110.848045 1.430005 BFGS: 15 15:27:59 -110.967761 1.381263 BFGS: 16 15:27:59 -111.080901 1.331028 BFGS: 17 15:27:59 -111.187783 1.279554 BFGS: 18 15:27:59 -111.288728 1.227050 BFGS: 19 15:27:59 -111.384061 1.173772 BFGS: 20 15:27:59 -111.474110 1.119946 BFGS: 21 15:27:59 -111.559210 1.065997 BFGS: 22 15:27:59 -111.639713 1.012639 BFGS: 23 15:27:59 -111.715959 0.960144 BFGS: 24 15:27:59 -111.788257 0.908681 BFGS: 25 15:27:59 -111.856890 0.858324 BFGS: 26 15:27:59 -111.922116 0.809113 BFGS: 27 15:27:59 -111.984166 0.761132 BFGS: 28 15:27:59 -112.043248 0.714371 BFGS: 29 15:27:59 -112.099550 0.668890 BFGS: 30 15:27:59 -112.153239 0.624603 BFGS: 31 15:27:59 -112.204466 0.581573 BFGS: 32 15:27:59 -112.253363 0.539781 BFGS: 33 15:27:59 -112.300047 0.499201 BFGS: 34 15:27:59 -112.344625 0.460036 BFGS: 35 15:27:59 -112.387194 0.422287 BFGS: 36 15:27:59 -112.427835 0.385902 BFGS: 37 15:27:59 -112.466615 0.350900 BFGS: 38 15:27:59 -112.503592 0.317272 BFGS: 39 15:27:59 -112.538814 0.285002 BFGS: 40 15:27:59 -112.572310 0.253961 BFGS: 41 15:27:59 -112.604089 0.232482 BFGS: 42 15:27:59 -112.634138 0.218110 BFGS: 43 15:27:59 -112.662322 0.242650 BFGS: 44 15:27:59 -112.688481 0.265477 BFGS: 45 15:27:59 -112.712505 0.285573 BFGS: 46 15:27:59 -112.734432 0.300728 BFGS: 47 15:27:59 -112.754798 0.304944 BFGS: 48 15:27:59 -112.771194 0.282593 BFGS: 49 15:27:59 -112.787723 0.229005 BFGS: 50 15:27:59 -112.801883 0.211718 BFGS: 51 15:27:59 -112.808273 0.247753 BFGS: 52 15:27:59 -112.813464 0.260515 BFGS: 53 15:27:59 -112.822945 0.259321 BFGS: 54 15:27:59 -112.836642 0.233999 BFGS: 55 15:27:59 -112.846727 0.207098 BFGS: 56 15:27:59 -112.856008 0.179948 BFGS: 57 15:27:59 -112.864800 0.152960 BFGS: 58 15:27:59 -112.873145 0.129106 BFGS: 59 15:27:59 -112.881069 0.128295 BFGS: 60 15:27:59 -112.888624 0.125369 BFGS: 61 15:27:59 -112.895883 0.120844 BFGS: 62 15:27:59 -112.902927 0.115178 BFGS: 63 15:27:59 -112.909846 0.108753 BFGS: 64 15:27:59 -112.916733 0.102023 BFGS: 65 15:27:59 -112.923682 0.095525 BFGS: 66 15:27:59 -112.930810 0.089951 BFGS: 67 15:27:59 -112.938233 0.086065 BFGS: 68 15:27:59 -112.945542 0.084034 BFGS: 69 15:27:59 -112.951354 0.079138 BFGS: 70 15:27:59 -112.954722 0.065208 BFGS: 71 15:27:59 -112.957455 0.041225 BFGS: 72 15:27:59 -112.958735 0.030995 BFGS: 73 15:27:59 -112.959728 0.027655 BFGS: 74 15:27:59 -112.960556 0.023641 BFGS: 75 15:27:59 -112.961088 0.022373 BFGS: 76 15:27:59 -112.961312 0.016949 BFGS: 77 15:28:00 -112.961445 0.010345 BFGS: 78 15:28:00 -112.961536 0.006103 BFGS: 79 15:28:00 -112.961578 0.004537 BFGS: 80 15:28:00 -112.961592 0.003320 BFGS: 81 15:28:00 -112.961600 0.002761 BFGS: 82 15:28:00 -112.961606 0.002367 BFGS: 83 15:28:00 -112.961609 0.001897 BFGS: 84 15:28:00 -112.961610 0.001373 BFGS: 85 15:28:00 -112.961611 0.000928 BFGS: 86 15:28:00 -112.961611 0.000716 BFGS: 87 15:28:00 -112.961611 0.000500 BFGS: 88 15:28:00 -112.961612 0.000384 BFGS: 89 15:28:00 -112.961612 0.000285 BFGS: 90 15:28:00 -112.961612 0.000151 BFGS: 91 15:28:00 -112.961612 0.000109 BFGS: 92 15:28:00 -112.961612 0.000096 BFGS: 93 15:28:00 -112.961612 0.000072 BFGS: 94 15:28:00 -112.961612 0.000051 BFGS: 95 15:28:00 -112.961612 0.000033 BFGS: 96 15:28:00 -112.961612 0.000027 BFGS: 97 15:28:00 -112.961612 0.000021 BFGS: 98 15:28:00 -112.961612 0.000012 BFGS: 99 15:28:00 -112.961612 0.000007 BFGS: 100 15:28:00 -112.961612 0.000005 BFGS: 101 15:28:00 -112.961612 0.000004 BFGS: 102 15:28:00 -112.961612 0.000003 BFGS: 103 15:28:00 -112.961612 0.000002 BFGS: 104 15:28:00 -112.961612 0.000001 BFGS: 105 15:28:00 -112.961612 0.000000 BFGS: 106 15:28:00 -112.961612 0.000000 BFGS: 107 15:28:00 -112.961612 0.000000 BFGS: 108 15:28:00 -112.961612 0.000000 BFGS: 109 15:28:00 -112.961612 0.000000 BFGS: 110 15:28:00 -112.961612 0.000000 BFGS: 111 15:28:00 -112.961612 0.000000 BFGS: 112 15:28:00 -112.961612 0.000000 BFGS: 113 15:28:00 -112.961612 0.000000 BFGS: 114 15:28:00 -112.961612 0.000000 BFGS: 115 15:28:00 -112.961612 0.000000 BFGS: 116 15:28:00 -112.961612 0.000000 BFGS: 117 15:28:00 -112.961612 0.000000 BFGS: 118 15:28:00 -112.961612 0.000000 BFGS: 119 15:28:00 -112.961612 0.000000 BFGS: 120 15:28:00 -112.961612 0.000000 BFGS: 121 15:28:00 -112.961612 0.000000 BFGS: 122 15:28:00 -112.961612 0.000000 BFGS: 123 15:28:00 -112.961612 0.000000 BFGS: 124 15:28:00 -112.961612 0.000000 BFGS: 125 15:28:00 -112.961612 0.000000 BFGS: 126 15:28:00 -112.961612 0.000000 BFGS: 127 15:28:00 -112.961612 0.000000 BFGS: 128 15:28:00 -112.961612 0.000000 BFGS: 129 15:28:00 -112.961612 0.000000 BFGS: 130 15:28:00 -112.961612 0.000000 BFGS: 131 15:28:00 -112.961612 0.000000 BFGS: 132 15:28:00 -112.961612 0.000000 BFGS: 133 15:28:00 -112.961612 0.000000 BFGS: 134 15:28:00 -112.961612 0.000000 BFGS: 135 15:28:00 -112.961612 0.000000 BFGS: 136 15:28:00 -112.961612 0.000000 BFGS: 137 15:28:00 -112.961612 0.000000 BFGS: 138 15:28:01 -112.961612 0.000000 BFGS: 139 15:28:01 -112.961612 0.000000 BFGS: 140 15:28:01 -112.961612 0.000000 BFGS: 141 15:28:01 -112.961612 0.000000 BFGS: 142 15:28:01 -112.961612 0.000000 BFGS: 143 15:28:01 -112.961612 0.000000 BFGS: 144 15:28:01 -112.961612 0.000000 BFGS: 145 15:28:01 -112.961612 0.000000 BFGS: 146 15:28:01 -112.961612 0.000000 BFGS: 147 15:28:01 -112.961612 0.000000 BFGS: 148 15:28:01 -112.961612 0.000000 Minimization converged after 148 steps. Maximum force component: 8.75213706830235e-09 eV/Angstrom Maximum stress component: 2.2539941901700127e-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([[9.221204915730953, 3.999727793077268e-18, -1.174411013491913e-35], [-3.9997277930772646e-18, 9.221204915730954, 6.326225843515218e-20], [-8.087616522214511e-38, 3.4675067288645125e-20, 4.391086373442462]]) forces = [[ 8.75213707e-09 -4.40732026e-09 -2.15126086e-09] [-8.75213707e-09 4.40732026e-09 -2.15126086e-09] [-4.40732026e-09 -8.75213707e-09 2.15126086e-09] [ 4.40732026e-09 8.75213707e-09 2.15126086e-09] [ 8.75213707e-09 -4.40732026e-09 -2.15126086e-09] [-8.75213707e-09 4.40732026e-09 -2.15126086e-09] [-4.40732026e-09 -8.75213707e-09 2.15126086e-09] [ 4.40732026e-09 8.75213707e-09 2.15126086e-09] [ 2.55457053e-09 -1.08007763e-09 8.48464509e-09] [-2.55457053e-09 1.08007763e-09 8.48464509e-09] [-1.08007763e-09 -2.55457053e-09 -8.48464509e-09] [ 1.08007763e-09 2.55457053e-09 -8.48464509e-09] [ 2.55457053e-09 -1.08007763e-09 8.48464509e-09] [-2.55457053e-09 1.08007763e-09 8.48464509e-09] [-1.08007763e-09 -2.55457053e-09 -8.48464509e-09] [ 1.08007763e-09 2.55457053e-09 -8.48464509e-09] [-4.26337213e-09 -1.83475014e-09 -3.10641243e-09] [ 4.26337213e-09 1.83475014e-09 -3.10641243e-09] [-1.83475014e-09 4.26337213e-09 3.10641243e-09] [ 1.83475014e-09 -4.26337213e-09 3.10641243e-09] [-4.26337213e-09 -1.83475014e-09 -3.10641243e-09] [ 4.26337213e-09 1.83475014e-09 -3.10641243e-09] [-1.83475014e-09 4.26337213e-09 3.10641243e-09] [ 1.83475014e-09 -4.26337213e-09 3.10641243e-09] [-1.69565006e-09 3.38293818e-09 4.86769856e-09] [ 1.69565006e-09 -3.38293818e-09 4.86769856e-09] [ 3.38293818e-09 1.69565006e-09 -4.86769856e-09] [-3.38293818e-09 -1.69565006e-09 -4.86769856e-09] [-1.69565006e-09 3.38293818e-09 4.86769856e-09] [ 1.69565006e-09 -3.38293818e-09 4.86769856e-09] [ 3.38293818e-09 1.69565006e-09 -4.86769856e-09] [-3.38293818e-09 -1.69565006e-09 -4.86769856e-09]] stress = [-7.05506225e-11 -7.05506225e-11 -2.25399419e-10 3.43673658e-28 -3.57500607e-49 -4.60373427e-45] energy per atom = -3.5300503654710482 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0