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_000 ==== 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 16:36:55 11.552698 10.6880 BFGS: 1 16:36:55 9.466337 9.0745 BFGS: 2 16:36:55 7.643368 7.6777 BFGS: 3 16:36:55 6.118416 6.5233 BFGS: 4 16:36:55 4.960182 5.6571 BFGS: 5 16:36:55 4.039840 4.9776 BFGS: 6 16:36:55 3.285269 4.4415 BFGS: 7 16:36:55 2.651627 3.9893 BFGS: 8 16:36:55 2.110659 3.6123 BFGS: 9 16:36:55 1.641738 3.3029 BFGS: 10 16:36:55 1.229541 3.0405 BFGS: 11 16:36:56 0.862618 2.8219 BFGS: 12 16:36:56 0.532096 2.6346 BFGS: 13 16:36:56 0.231282 2.4746 BFGS: 14 16:36:56 -0.045148 2.3351 BFGS: 15 16:36:56 -0.301155 2.2099 BFGS: 16 16:36:56 -0.539091 2.0943 BFGS: 17 16:36:56 -0.760967 1.9851 BFGS: 18 16:36:56 -0.968152 1.8787 BFGS: 19 16:36:56 -1.157971 1.7753 BFGS: 20 16:36:56 -1.331972 1.6740 BFGS: 21 16:36:57 -1.491106 1.5735 BFGS: 22 16:36:57 -1.636195 1.4765 BFGS: 23 16:36:57 -1.768224 1.3832 BFGS: 24 16:36:57 -1.888473 1.2953 BFGS: 25 16:36:57 -1.997732 1.2033 BFGS: 26 16:36:57 -2.096672 1.1212 BFGS: 27 16:36:57 -2.186668 1.0331 BFGS: 28 16:36:57 -2.267754 0.9429 BFGS: 29 16:36:57 -2.340803 0.8627 BFGS: 30 16:36:57 -2.406585 0.7845 BFGS: 31 16:36:57 -2.465605 0.7087 BFGS: 32 16:36:57 -2.518592 0.6377 BFGS: 33 16:36:57 -2.566259 0.5707 BFGS: 34 16:36:58 -2.609239 0.5074 BFGS: 35 16:36:58 -2.648089 0.4473 BFGS: 36 16:36:58 -2.683296 0.3900 BFGS: 37 16:36:58 -2.715284 0.4097 BFGS: 38 16:36:58 -2.744420 0.4280 BFGS: 39 16:36:58 -2.771018 0.4445 BFGS: 40 16:36:58 -2.795347 0.4591 BFGS: 41 16:36:58 -2.817643 0.4719 BFGS: 42 16:36:58 -2.838112 0.4829 BFGS: 43 16:36:58 -2.856949 0.4921 BFGS: 44 16:36:58 -2.874345 0.4996 BFGS: 45 16:36:58 -2.890559 0.5030 BFGS: 46 16:36:59 -2.905859 0.5046 BFGS: 47 16:36:59 -2.920365 0.5068 BFGS: 48 16:36:59 -2.934485 0.5071 BFGS: 49 16:36:59 -2.948476 0.5038 BFGS: 50 16:36:59 -2.963027 0.4976 BFGS: 51 16:36:59 -2.978790 0.4879 BFGS: 52 16:36:59 -2.997017 0.4733 BFGS: 53 16:36:59 -3.018932 0.4528 BFGS: 54 16:36:59 -3.043424 0.4281 BFGS: 55 16:36:59 -3.067920 0.4029 BFGS: 56 16:36:59 -3.092058 0.3783 BFGS: 57 16:36:59 -3.116555 0.3535 BFGS: 58 16:36:59 -3.141266 0.3282 BFGS: 59 16:36:59 -3.165915 0.3024 BFGS: 60 16:37:00 -3.190135 0.2888 BFGS: 61 16:37:00 -3.213474 0.3005 BFGS: 62 16:37:00 -3.235398 0.3109 BFGS: 63 16:37:00 -3.255433 0.3152 BFGS: 64 16:37:00 -3.273099 0.3190 BFGS: 65 16:37:00 -3.285839 0.3230 BFGS: 66 16:37:00 -3.294740 0.3264 BFGS: 67 16:37:00 -3.301297 0.3298 BFGS: 68 16:37:00 -3.307533 0.3322 BFGS: 69 16:37:00 -3.315987 0.3300 BFGS: 70 16:37:00 -3.330577 0.3147 BFGS: 71 16:37:00 -3.347414 0.2868 BFGS: 72 16:37:00 -3.362684 0.2579 BFGS: 73 16:37:00 -3.376429 0.2306 BFGS: 74 16:37:01 -3.388890 0.2049 BFGS: 75 16:37:01 -3.400146 0.1805 BFGS: 76 16:37:01 -3.410188 0.1570 BFGS: 77 16:37:01 -3.419066 0.1454 BFGS: 78 16:37:01 -3.427113 0.1326 BFGS: 79 16:37:01 -3.433692 0.1294 BFGS: 80 16:37:01 -3.438922 0.1249 BFGS: 81 16:37:01 -3.442960 0.1219 BFGS: 82 16:37:01 -3.445897 0.1174 BFGS: 83 16:37:01 -3.447804 0.1080 BFGS: 84 16:37:01 -3.448949 0.0944 BFGS: 85 16:37:01 -3.450499 0.0700 BFGS: 86 16:37:01 -3.452456 0.0384 BFGS: 87 16:37:01 -3.453442 0.0279 BFGS: 88 16:37:02 -3.453676 0.0240 BFGS: 89 16:37:02 -3.453746 0.0226 BFGS: 90 16:37:02 -3.453851 0.0221 BFGS: 91 16:37:02 -3.454038 0.0208 BFGS: 92 16:37:02 -3.454265 0.0179 BFGS: 93 16:37:02 -3.454408 0.0153 BFGS: 94 16:37:02 -3.454457 0.0148 BFGS: 95 16:37:02 -3.454479 0.0148 BFGS: 96 16:37:02 -3.454518 0.0144 BFGS: 97 16:37:02 -3.454595 0.0130 BFGS: 98 16:37:02 -3.454722 0.0125 BFGS: 99 16:37:02 -3.454853 0.0122 BFGS: 100 16:37:02 -3.454919 0.0096 BFGS: 101 16:37:02 -3.454936 0.0080 BFGS: 102 16:37:03 -3.454941 0.0079 BFGS: 103 16:37:03 -3.454949 0.0074 BFGS: 104 16:37:03 -3.454964 0.0077 BFGS: 105 16:37:03 -3.454988 0.0076 BFGS: 106 16:37:03 -3.455012 0.0055 BFGS: 107 16:37:03 -3.455024 0.0040 BFGS: 108 16:37:03 -3.455027 0.0037 BFGS: 109 16:37:03 -3.455028 0.0035 BFGS: 110 16:37:03 -3.455030 0.0031 BFGS: 111 16:37:03 -3.455033 0.0027 BFGS: 112 16:37:03 -3.455038 0.0024 BFGS: 113 16:37:03 -3.455041 0.0018 BFGS: 114 16:37:03 -3.455042 0.0018 BFGS: 115 16:37:03 -3.455042 0.0016 BFGS: 116 16:37:04 -3.455042 0.0016 BFGS: 117 16:37:04 -3.455043 0.0016 BFGS: 118 16:37:04 -3.455045 0.0016 BFGS: 119 16:37:04 -3.455046 0.0013 BFGS: 120 16:37:04 -3.455047 0.0010 BFGS: 121 16:37:04 -3.455048 0.0010 BFGS: 122 16:37:04 -3.455048 0.0009 BFGS: 123 16:37:04 -3.455048 0.0009 BFGS: 124 16:37:04 -3.455048 0.0008 BFGS: 125 16:37:04 -3.455049 0.0007 BFGS: 126 16:37:04 -3.455050 0.0006 BFGS: 127 16:37:04 -3.455050 0.0004 BFGS: 128 16:37:04 -3.455050 0.0003 BFGS: 129 16:37:04 -3.455050 0.0003 BFGS: 130 16:37:05 -3.455050 0.0003 BFGS: 131 16:37:05 -3.455050 0.0002 BFGS: 132 16:37:05 -3.455050 0.0001 BFGS: 133 16:37:05 -3.455050 0.0001 BFGS: 134 16:37:05 -3.455050 0.0001 BFGS: 135 16:37:05 -3.455050 0.0001 BFGS: 136 16:37:05 -3.455050 0.0001 BFGS: 137 16:37:05 -3.455050 0.0001 BFGS: 138 16:37:05 -3.455050 0.0001 BFGS: 139 16:37:05 -3.455050 0.0000 BFGS: 140 16:37:05 -3.455050 0.0000 BFGS: 141 16:37:05 -3.455050 0.0000 BFGS: 142 16:37:05 -3.455050 0.0000 BFGS: 143 16:37:05 -3.455050 0.0000 BFGS: 144 16:37:06 -3.455050 0.0000 Minimization converged after 144 steps. Maximum force component: 1.624505681867392e-09 eV/Angstrom Maximum stress component: 1.6959821463144305e-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 2.24151808e-11] [2.50000000e-01 7.50000000e-01 1.00000000e+00]] cellpar = Cell([[6.122402857981425, 0.11417882865284529, 0.37848839932877276], [-0.08580743589466085, 4.336626030070701, 0.0797826574611577], [-0.3762505031170575, -0.12008152246232094, 6.122427869550963]]) forces = [[ 1.62450568e-09 1.14046187e-10 5.00655022e-10] [-1.62450568e-09 -1.14046187e-10 -5.00655022e-10] [-4.60422870e-10 2.46973217e-10 4.89550734e-11] [ 4.60422870e-10 -2.46973217e-10 -4.89550734e-11]] stress = [ 1.30928783e-11 1.16646619e-11 1.69598215e-11 9.02507849e-13 8.50073026e-13 -9.86666589e-14] energy per atom = -0.8637624854393845 =============================================== 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.