element(s): ['F'] AFLOW prototype label: A_mC8_15_f Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'y1', 'z1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.76', '0.60027778', '1.5047396', '127.9003', '0.097966395', '0.92501578', '0.097105552'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['F'] representative atom coordinates = [[0.5979664 0.42501578 0.09710555]] spacegroup = 15 cell = [[5.76, 0, 0], [0, 3.4576, 0], [-5.3242299248612, 0, 6.8392006109788]] ========================================= Step Time Energy fmax BFGS: 0 16:23:30 -3.154625 2.5247 BFGS: 1 16:23:30 -4.029430 3.2125 BFGS: 2 16:23:30 -5.522645 3.6979 BFGS: 3 16:23:30 -6.648691 0.4597 BFGS: 4 16:23:30 -6.638756 0.8823 BFGS: 5 16:23:30 -6.654629 0.1138 BFGS: 6 16:23:30 -6.655069 0.1059 BFGS: 7 16:23:30 -6.662815 0.3571 BFGS: 8 16:23:30 -6.672014 0.6060 BFGS: 9 16:23:30 -6.682066 0.7747 BFGS: 10 16:23:30 -6.692872 0.9112 BFGS: 11 16:23:30 -6.704213 1.0342 BFGS: 12 16:23:30 -6.715933 1.1520 BFGS: 13 16:23:30 -6.727935 1.2688 BFGS: 14 16:23:30 -6.740157 1.3868 BFGS: 15 16:23:30 -6.752557 1.5073 BFGS: 16 16:23:30 -6.765103 1.6310 BFGS: 17 16:23:30 -6.777771 1.7583 BFGS: 18 16:23:30 -6.790766 1.8896 BFGS: 19 16:23:30 -6.804174 2.0243 BFGS: 20 16:23:30 -6.817767 2.1626 BFGS: 21 16:23:30 -6.831536 2.3047 BFGS: 22 16:23:31 -6.845478 2.4508 BFGS: 23 16:23:31 -6.859596 2.6012 BFGS: 24 16:23:31 -6.873896 2.7559 BFGS: 25 16:23:31 -6.888391 2.9151 BFGS: 26 16:23:31 -6.903098 3.0787 BFGS: 27 16:23:31 -6.918040 3.2469 BFGS: 28 16:23:31 -6.933675 3.4196 BFGS: 29 16:23:31 -6.949115 3.6019 BFGS: 30 16:23:31 -6.964526 3.7916 BFGS: 31 16:23:31 -6.979930 3.9888 BFGS: 32 16:23:31 -6.995361 4.1932 BFGS: 33 16:23:31 -7.010869 4.4046 BFGS: 34 16:23:31 -7.026516 4.6228 BFGS: 35 16:23:31 -7.042377 4.8476 BFGS: 36 16:23:31 -7.058538 5.0788 BFGS: 37 16:23:31 -7.075148 5.3176 BFGS: 38 16:23:31 -7.092467 5.5615 BFGS: 39 16:23:31 -7.109910 5.8203 BFGS: 40 16:23:31 -7.127645 6.0890 BFGS: 41 16:23:31 -7.145725 6.3665 BFGS: 42 16:23:32 -7.164227 6.6531 BFGS: 43 16:23:32 -7.183221 6.9488 BFGS: 44 16:23:32 -7.202763 7.2541 BFGS: 45 16:23:32 -7.222888 7.5696 BFGS: 46 16:23:32 -7.243604 7.8959 BFGS: 47 16:23:32 -7.265437 8.2346 BFGS: 48 16:23:32 -7.289084 8.5786 BFGS: 49 16:23:32 -7.312043 8.9437 BFGS: 50 16:23:32 -7.334937 9.3282 BFGS: 51 16:23:32 -7.357777 9.7356 BFGS: 52 16:23:32 -7.388564 10.1294 BFGS: 53 16:23:32 -7.421859 10.5376 BFGS: 54 16:23:32 -7.458209 10.9552 BFGS: 55 16:23:32 -7.496400 11.3889 BFGS: 56 16:23:32 -7.536053 11.8416 BFGS: 57 16:23:33 -7.577240 12.3165 BFGS: 58 16:23:33 -7.620734 12.8090 BFGS: 59 16:23:33 -7.674907 13.2703 BFGS: 60 16:23:33 -7.770410 13.5388 BFGS: 61 16:23:33 -8.010744 13.1264 BFGS: 62 16:23:33 -8.390577 12.2265 BFGS: 63 16:23:33 -8.955798 10.5682 BFGS: 64 16:23:33 -9.591407 8.5761 BFGS: 65 16:23:33 -10.233082 6.3961 BFGS: 66 16:23:33 -10.691901 5.1671 BFGS: 67 16:23:33 -11.088119 4.3503 BFGS: 68 16:23:34 -11.467229 3.6957 BFGS: 69 16:23:34 -11.843550 3.1147 BFGS: 70 16:23:34 -12.222497 3.0300 BFGS: 71 16:23:34 -12.601428 3.2331 BFGS: 72 16:23:34 -12.965198 3.4584 BFGS: 73 16:23:34 -13.307101 3.6819 BFGS: 74 16:23:34 -13.653808 4.3384 BFGS: 75 16:23:34 -13.984392 5.0721 BFGS: 76 16:23:34 -14.482545 5.1743 BFGS: 77 16:23:34 -15.030283 5.1876 BFGS: 78 16:23:34 -15.616807 5.1545 BFGS: 79 16:23:35 -16.157323 5.4646 BFGS: 80 16:23:35 -16.710267 5.8055 BFGS: 81 16:23:35 -17.267465 6.1710 BFGS: 82 16:23:35 -17.827707 6.5621 BFGS: 83 16:23:35 -18.391610 6.9803 BFGS: 84 16:23:35 -18.959912 7.4276 BFGS: 85 16:23:35 -19.535123 7.9230 BFGS: 86 16:23:35 -20.114658 8.4482 BFGS: 87 16:23:35 -20.680376 9.0731 BFGS: 88 16:23:35 -21.229812 10.4135 BFGS: 89 16:23:36 -21.763258 11.8030 BFGS: 90 16:23:36 -22.283570 13.2447 BFGS: 91 16:23:36 -22.792845 14.7386 BFGS: 92 16:23:37 -23.293982 16.2841 BFGS: 93 16:23:37 -23.792612 17.9001 BFGS: 94 16:23:37 -24.289343 19.5888 BFGS: 95 16:23:37 -24.783809 21.3491 BFGS: 96 16:23:38 -25.276845 23.1811 BFGS: 97 16:23:38 -25.765625 25.0814 BFGS: 98 16:23:38 -26.250775 27.4086 BFGS: 99 16:23:39 -26.731462 30.9261 BFGS: 100 16:23:39 -27.204860 34.7452 BFGS: 101 16:23:40 -27.672570 38.8512 BFGS: 102 16:23:40 -28.132094 43.3748 BFGS: 103 16:23:41 -28.585296 48.3033 BFGS: 104 16:23:41 -29.033066 53.7605 BFGS: 105 16:23:42 -29.439314 59.2737 BFGS: 106 16:23:42 -29.800178 64.6047 BFGS: 107 16:23:43 -30.128736 69.6641 BFGS: 108 16:23:44 -30.436487 74.4661 BFGS: 109 16:23:44 -30.734619 79.0670 BFGS: 110 16:23:44 -31.029402 83.5661 BFGS: 111 16:23:45 -31.324013 88.0784 BFGS: 112 16:23:45 -31.619849 92.6167 BFGS: 113 16:23:45 -31.915901 97.2909 BFGS: 114 16:23:46 -32.212828 102.0599 BFGS: 115 16:23:47 -32.508130 106.9326 BFGS: 116 16:23:47 -32.802166 111.8756 BFGS: 117 16:23:48 -33.092564 116.8277 BFGS: 118 16:23:48 -33.374437 121.7833 BFGS: 119 16:23:49 -33.646837 126.5877 BFGS: 120 16:23:49 -33.918225 131.1001 BFGS: 121 16:23:49 -34.200786 135.1559 BFGS: 122 16:23:49 -34.492086 138.6748 BFGS: 123 16:23:50 -34.791246 141.7987 BFGS: 124 16:23:50 -35.090936 144.7544 BFGS: 125 16:23:50 -35.391098 147.6073 BFGS: 126 16:23:51 -35.692719 150.4046 BFGS: 127 16:23:51 -35.997410 153.1580 BFGS: 128 16:23:51 -36.302750 155.9579 BFGS: 129 16:23:51 -36.613646 158.9983 BFGS: 130 16:23:51 -36.937622 162.3669 BFGS: 131 16:23:51 -37.281999 166.1653 BFGS: 132 16:23:52 -37.679004 169.9037 BFGS: 133 16:23:52 -38.198543 172.7660 BFGS: 134 16:23:52 -38.916508 174.5900 BFGS: 135 16:23:53 -39.897107 174.8364 BFGS: 136 16:23:53 -41.125631 173.4335 BFGS: 137 16:23:54 -42.535505 170.4042 BFGS: 138 16:23:55 -44.131803 166.1513 BFGS: 139 16:23:55 -45.725693 165.7166 BFGS: 140 16:23:56 -47.277974 165.6349 BFGS: 141 16:23:56 -48.682647 165.1975 BFGS: 142 16:23:56 -51.413380 157.9658 BFGS: 143 16:23:56 -54.328487 151.2713 BFGS: 144 16:23:57 -57.386975 144.7697 BFGS: 145 16:23:57 -60.613890 138.4600 BFGS: 146 16:23:57 -64.114502 132.1661 BFGS: 147 16:23:58 -68.126050 125.2260 BFGS: 148 16:23:59 -72.878082 116.1365 BFGS: 149 16:23:59 -77.695784 106.0057 BFGS: 150 16:24:00 -82.240836 95.6653 BFGS: 151 16:24:00 -86.533226 84.7314 BFGS: 152 16:24:01 -90.535125 73.0036 BFGS: 153 16:24:01 -94.280189 59.8065 BFGS: 154 16:24:02 -97.182784 47.1368 BFGS: 155 16:24:02 -99.347039 35.5244 BFGS: 156 16:24:03 -100.929045 25.3949 BFGS: 157 16:24:04 -102.042413 17.0771 BFGS: 158 16:24:04 -102.798841 11.1061 BFGS: 159 16:24:04 -103.316676 8.0934 BFGS: 160 16:24:05 -103.708188 7.1785 BFGS: 161 16:24:05 -104.018526 6.4948 BFGS: 162 16:24:05 -104.226470 9.7147 BFGS: 163 16:24:06 -104.407490 12.9509 BFGS: 164 16:24:06 -104.493406 14.1052 BFGS: 165 16:24:07 -104.714719 12.4263 BFGS: 166 16:24:07 -105.027061 11.2561 BFGS: 167 16:24:07 -105.382452 11.7544 BFGS: 168 16:24:08 -105.733905 10.7059 BFGS: 169 16:24:08 -106.014021 8.1655 BFGS: 170 16:24:09 -106.131277 5.4973 BFGS: 171 16:24:09 -106.154916 4.6646 BFGS: 172 16:24:10 -106.173218 4.1908 BFGS: 173 16:24:10 -106.187705 4.2688 BFGS: 174 16:24:11 -106.198696 4.5052 BFGS: 175 16:24:11 -106.207808 4.8992 BFGS: 176 16:24:11 -106.221939 5.2211 BFGS: 177 16:24:12 -106.248881 5.7020 BFGS: 178 16:24:12 -106.324017 6.0412 BFGS: 179 16:24:13 -106.471576 6.3388 BFGS: 180 16:24:13 -106.718910 5.0801 BFGS: 181 16:24:13 -106.913506 2.3273 BFGS: 182 16:24:14 -106.971653 0.6883 BFGS: 183 16:24:14 -106.979939 0.5331 BFGS: 184 16:24:15 -106.980881 0.1449 BFGS: 185 16:24:15 -106.980984 0.0279 BFGS: 186 16:24:15 -106.980987 0.0205 BFGS: 187 16:24:16 -106.980988 0.0167 BFGS: 188 16:24:16 -106.980988 0.0165 BFGS: 189 16:24:17 -106.980989 0.0137 BFGS: 190 16:24:17 -106.980990 0.0107 BFGS: 191 16:24:18 -106.980992 0.0105 BFGS: 192 16:24:18 -106.980995 0.0082 BFGS: 193 16:24:18 -106.980998 0.0043 BFGS: 194 16:24:19 -106.980998 0.0019 BFGS: 195 16:24:19 -106.980998 0.0003 BFGS: 196 16:24:19 -106.980998 0.0000 BFGS: 197 16:24:19 -106.980998 0.0000 BFGS: 198 16:24:20 -106.980998 0.0000 BFGS: 199 16:24:20 -106.980998 0.0000 Minimization converged after 199 steps. Maximum force component: 1.1822911672368225e-09 eV/Angstrom Maximum stress component: 1.9494148799057994e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['F', 'F', 'F', 'F', 'F', 'F', 'F', 'F'] basis = [[6.66666667e-01 5.00000000e-01 1.25000000e-01] [3.33333333e-01 5.00000000e-01 3.75000000e-01] [1.66666667e-01 1.00000000e+00 1.25000000e-01] [8.33333333e-01 1.00000000e+00 3.75000000e-01] [3.33333333e-01 5.00000000e-01 8.75000000e-01] [6.66666667e-01 5.00000000e-01 6.25000000e-01] [8.33333333e-01 9.87232438e-13 8.75000000e-01] [1.66666667e-01 9.87246282e-13 6.25000000e-01]] cellpar = Cell([[1.9077793774187535, -7.691126259508289e-18, 0.2194045491077681], [1.821697457907517e-17, 1.1087170527299761, -2.5928687683468376e-19], [-0.4137214381020153, 3.594771210071387e-17, 3.597415052825935]]) forces = [[ 3.45413053e-10 1.35497612e-10 1.18229117e-09] [-3.45413053e-10 1.35497612e-10 -1.18229117e-09] [ 3.45413053e-10 1.35497612e-10 1.18229117e-09] [-3.45413053e-10 1.35497612e-10 -1.18229117e-09] [-3.45413053e-10 -1.35497612e-10 -1.18229117e-09] [ 3.45413053e-10 -1.35497612e-10 1.18229117e-09] [-3.45413053e-10 -1.35497612e-10 -1.18229117e-09] [ 3.45413053e-10 -1.35497612e-10 1.18229117e-09]] stress = [ 1.94941488e-10 -3.81416992e-11 -9.74301934e-11 -2.21011662e-27 1.25494764e-10 -3.23297552e-27] energy per atom = -13.37262480332349 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_mC8_15_f, while relaxed is A_hP2_194_c. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.