element(s): ['F'] AFLOW prototype label: A_aP4_2_2i Parameter names: ['a', 'b/a', 'c/a', 'alpha', 'beta', 'gamma', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.9073', '0.47844193', '0.6244985', '92.253', '92.7931', '92.2862', '0.19841985', '0.27356656', '0.40537481', '0.69799033', '0.23396354', '0.90309638'] model name: Sim_LAMMPS_EIM_Zhou_2010_BrClCsFIKLiNaRb__SM_259779394709_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['F', 'F'] representative atom coordinates = [[0.19841985 0.27356656 0.40537481] [0.69799033 0.23396354 0.90309638]] spacegroup = 2 cell = [[5.9073, 0, 0], [-0.11274430062963, 2.8240503559029, 0], [-0.17976794494861, -0.15231878534341, 3.6815677752284]] ========================================= Step Time Energy fmax BFGS: 0 14:04:14 11.552698 10.687971 BFGS: 1 14:04:14 9.466337 9.074457 BFGS: 2 14:04:14 7.643368 7.677690 BFGS: 3 14:04:14 6.118416 6.523327 BFGS: 4 14:04:14 4.960182 5.657125 BFGS: 5 14:04:14 4.039840 4.977593 BFGS: 6 14:04:14 3.285269 4.441531 BFGS: 7 14:04:15 2.651627 3.989313 BFGS: 8 14:04:15 2.110659 3.612316 BFGS: 9 14:04:15 1.641738 3.302904 BFGS: 10 14:04:15 1.229541 3.040485 BFGS: 11 14:04:15 0.862618 2.821933 BFGS: 12 14:04:15 0.532096 2.634594 BFGS: 13 14:04:15 0.231282 2.474611 BFGS: 14 14:04:16 -0.045148 2.335141 BFGS: 15 14:04:16 -0.301155 2.209897 BFGS: 16 14:04:16 -0.539091 2.094253 BFGS: 17 14:04:16 -0.760967 1.985110 BFGS: 18 14:04:16 -0.968152 1.878698 BFGS: 19 14:04:17 -1.157971 1.775325 BFGS: 20 14:04:17 -1.331972 1.674029 BFGS: 21 14:04:17 -1.491106 1.573491 BFGS: 22 14:04:17 -1.636195 1.476480 BFGS: 23 14:04:17 -1.768224 1.383229 BFGS: 24 14:04:17 -1.888473 1.295250 BFGS: 25 14:04:17 -1.997732 1.203329 BFGS: 26 14:04:17 -2.096672 1.121211 BFGS: 27 14:04:18 -2.186668 1.033095 BFGS: 28 14:04:18 -2.267754 0.942875 BFGS: 29 14:04:18 -2.340803 0.862732 BFGS: 30 14:04:18 -2.406585 0.784474 BFGS: 31 14:04:18 -2.465605 0.708730 BFGS: 32 14:04:19 -2.518592 0.637671 BFGS: 33 14:04:19 -2.566259 0.570740 BFGS: 34 14:04:19 -2.609239 0.507435 BFGS: 35 14:04:19 -2.648089 0.447306 BFGS: 36 14:04:19 -2.683296 0.389954 BFGS: 37 14:04:19 -2.715284 0.409652 BFGS: 38 14:04:20 -2.744420 0.427991 BFGS: 39 14:04:20 -2.771018 0.444461 BFGS: 40 14:04:20 -2.795347 0.459080 BFGS: 41 14:04:20 -2.817643 0.471881 BFGS: 42 14:04:20 -2.838112 0.482898 BFGS: 43 14:04:20 -2.856949 0.492147 BFGS: 44 14:04:21 -2.874345 0.499617 BFGS: 45 14:04:21 -2.890559 0.503044 BFGS: 46 14:04:21 -2.905859 0.504627 BFGS: 47 14:04:21 -2.920365 0.506757 BFGS: 48 14:04:21 -2.934485 0.507080 BFGS: 49 14:04:21 -2.948476 0.503845 BFGS: 50 14:04:21 -2.963027 0.497563 BFGS: 51 14:04:21 -2.978790 0.487897 BFGS: 52 14:04:22 -2.997017 0.473294 BFGS: 53 14:04:22 -3.018932 0.452815 BFGS: 54 14:04:22 -3.043424 0.428143 BFGS: 55 14:04:22 -3.067920 0.402943 BFGS: 56 14:04:22 -3.092058 0.378277 BFGS: 57 14:04:22 -3.116555 0.353468 BFGS: 58 14:04:23 -3.141266 0.328246 BFGS: 59 14:04:23 -3.165915 0.302371 BFGS: 60 14:04:23 -3.190135 0.288798 BFGS: 61 14:04:23 -3.213474 0.300539 BFGS: 62 14:04:23 -3.235398 0.310851 BFGS: 63 14:04:23 -3.255433 0.315153 BFGS: 64 14:04:23 -3.273099 0.319030 BFGS: 65 14:04:24 -3.285839 0.322980 BFGS: 66 14:04:24 -3.294740 0.326405 BFGS: 67 14:04:24 -3.301297 0.329784 BFGS: 68 14:04:24 -3.307533 0.332237 BFGS: 69 14:04:24 -3.315987 0.330004 BFGS: 70 14:04:24 -3.330577 0.314657 BFGS: 71 14:04:24 -3.347414 0.286850 BFGS: 72 14:04:24 -3.362684 0.257938 BFGS: 73 14:04:25 -3.376429 0.230647 BFGS: 74 14:04:25 -3.388890 0.204937 BFGS: 75 14:04:25 -3.400146 0.180470 BFGS: 76 14:04:25 -3.410188 0.156958 BFGS: 77 14:04:25 -3.419066 0.145426 BFGS: 78 14:04:25 -3.427113 0.132604 BFGS: 79 14:04:25 -3.433692 0.129383 BFGS: 80 14:04:25 -3.438922 0.124942 BFGS: 81 14:04:25 -3.442960 0.121891 BFGS: 82 14:04:26 -3.445897 0.117430 BFGS: 83 14:04:26 -3.447804 0.107997 BFGS: 84 14:04:26 -3.448949 0.094445 BFGS: 85 14:04:26 -3.450499 0.070010 BFGS: 86 14:04:26 -3.452456 0.038443 BFGS: 87 14:04:26 -3.453442 0.027886 BFGS: 88 14:04:26 -3.453676 0.024050 BFGS: 89 14:04:27 -3.453746 0.022606 BFGS: 90 14:04:27 -3.453851 0.022078 BFGS: 91 14:04:27 -3.454038 0.020777 BFGS: 92 14:04:27 -3.454265 0.017908 BFGS: 93 14:04:27 -3.454408 0.015276 BFGS: 94 14:04:27 -3.454457 0.014789 BFGS: 95 14:04:27 -3.454479 0.014763 BFGS: 96 14:04:27 -3.454518 0.014393 BFGS: 97 14:04:27 -3.454595 0.012953 BFGS: 98 14:04:27 -3.454722 0.012492 BFGS: 99 14:04:27 -3.454853 0.012168 BFGS: 100 14:04:27 -3.454919 0.009636 BFGS: 101 14:04:28 -3.454936 0.008003 BFGS: 102 14:04:28 -3.454941 0.007868 BFGS: 103 14:04:28 -3.454949 0.007425 BFGS: 104 14:04:28 -3.454964 0.007733 BFGS: 105 14:04:28 -3.454988 0.007634 BFGS: 106 14:04:28 -3.455012 0.005472 BFGS: 107 14:04:28 -3.455024 0.003988 BFGS: 108 14:04:28 -3.455027 0.003700 BFGS: 109 14:04:28 -3.455028 0.003545 BFGS: 110 14:04:28 -3.455030 0.003081 BFGS: 111 14:04:28 -3.455033 0.002722 BFGS: 112 14:04:28 -3.455038 0.002359 BFGS: 113 14:04:28 -3.455041 0.001846 BFGS: 114 14:04:29 -3.455042 0.001768 BFGS: 115 14:04:29 -3.455042 0.001588 BFGS: 116 14:04:29 -3.455042 0.001612 BFGS: 117 14:04:29 -3.455043 0.001643 BFGS: 118 14:04:29 -3.455045 0.001582 BFGS: 119 14:04:29 -3.455046 0.001326 BFGS: 120 14:04:29 -3.455047 0.001047 BFGS: 121 14:04:29 -3.455048 0.000955 BFGS: 122 14:04:29 -3.455048 0.000929 BFGS: 123 14:04:29 -3.455048 0.000875 BFGS: 124 14:04:29 -3.455048 0.000780 BFGS: 125 14:04:29 -3.455049 0.000743 BFGS: 126 14:04:29 -3.455050 0.000621 BFGS: 127 14:04:29 -3.455050 0.000442 BFGS: 128 14:04:29 -3.455050 0.000330 BFGS: 129 14:04:29 -3.455050 0.000309 BFGS: 130 14:04:30 -3.455050 0.000283 BFGS: 131 14:04:30 -3.455050 0.000225 BFGS: 132 14:04:30 -3.455050 0.000150 BFGS: 133 14:04:30 -3.455050 0.000126 BFGS: 134 14:04:30 -3.455050 0.000123 BFGS: 135 14:04:30 -3.455050 0.000122 BFGS: 136 14:04:30 -3.455050 0.000118 BFGS: 137 14:04:30 -3.455050 0.000104 BFGS: 138 14:04:30 -3.455050 0.000070 BFGS: 139 14:04:30 -3.455050 0.000049 BFGS: 140 14:04:30 -3.455050 0.000021 BFGS: 141 14:04:30 -3.455050 0.000003 BFGS: 142 14:04:30 -3.455050 0.000000 BFGS: 143 14:04:30 -3.455050 0.000000 BFGS: 144 14:04:30 -3.455050 0.000000 Minimization converged after 144 steps. Maximum force component: 1.6245079148640375e-09 eV/Angstrom Maximum stress component: 1.695986127004667e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['F', 'F', 'F', 'F'] basis = [[2.50000000e-01 2.50000000e-01 5.00000000e-01] [7.50000000e-01 7.50000000e-01 5.00000000e-01] [7.50000000e-01 2.50000000e-01 2.24147367e-11] [2.50000000e-01 7.50000000e-01 1.00000000e+00]] cellpar = Cell([[6.122402857981414, 0.11417882865287111, 0.378488399328902], [-0.08580743589468441, 4.336626030070704, 0.07978265746121865], [-0.3762505031171857, -0.12008152246241181, 6.122427869550952]]) forces = [[ 1.62450791e-09 1.14045965e-10 5.00653949e-10] [-1.62450791e-09 -1.14045965e-10 -5.00653949e-10] [-4.60426772e-10 2.46972650e-10 4.89532927e-11] [ 4.60426772e-10 -2.46972650e-10 -4.89532927e-11]] stress = [ 1.30929054e-11 1.16647958e-11 1.69598613e-11 9.02504029e-13 8.50060851e-13 -9.86634053e-14] energy per atom = -0.863762485439384 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_aP4_2_2i, while relaxed is A_cI2_229_a. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.