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 17:59:37 -3.154625 2.524666 BFGS: 1 17:59:37 -4.029430 3.212464 BFGS: 2 17:59:37 -5.522645 3.697945 BFGS: 3 17:59:38 -6.648691 0.459703 BFGS: 4 17:59:38 -6.638756 0.882254 BFGS: 5 17:59:38 -6.654629 0.113769 BFGS: 6 17:59:39 -6.655069 0.105919 BFGS: 7 17:59:39 -6.662815 0.357120 BFGS: 8 17:59:39 -6.672014 0.606007 BFGS: 9 17:59:40 -6.682066 0.774662 BFGS: 10 17:59:40 -6.692872 0.911191 BFGS: 11 17:59:40 -6.704213 1.034171 BFGS: 12 17:59:41 -6.715933 1.151996 BFGS: 13 17:59:41 -6.727935 1.268821 BFGS: 14 17:59:41 -6.740157 1.386838 BFGS: 15 17:59:42 -6.752557 1.507295 BFGS: 16 17:59:42 -6.765103 1.630961 BFGS: 17 17:59:43 -6.777771 1.758341 BFGS: 18 17:59:43 -6.790766 1.889623 BFGS: 19 17:59:44 -6.804174 2.024349 BFGS: 20 17:59:44 -6.817767 2.162600 BFGS: 21 17:59:45 -6.831536 2.304681 BFGS: 22 17:59:45 -6.845478 2.450819 BFGS: 23 17:59:46 -6.859596 2.601184 BFGS: 24 17:59:46 -6.873896 2.755899 BFGS: 25 17:59:47 -6.888391 2.915053 BFGS: 26 17:59:47 -6.903098 3.078709 BFGS: 27 17:59:48 -6.918040 3.246912 BFGS: 28 17:59:48 -6.933675 3.419560 BFGS: 29 17:59:49 -6.949115 3.601854 BFGS: 30 17:59:49 -6.964526 3.791631 BFGS: 31 17:59:50 -6.979930 3.988781 BFGS: 32 17:59:51 -6.995361 4.193152 BFGS: 33 17:59:51 -7.010869 4.404558 BFGS: 34 17:59:52 -7.026516 4.622783 BFGS: 35 17:59:52 -7.042377 4.847603 BFGS: 36 17:59:53 -7.058538 5.078808 BFGS: 37 17:59:53 -7.075148 5.317572 BFGS: 38 17:59:54 -7.092467 5.561502 BFGS: 39 17:59:55 -7.109910 5.820258 BFGS: 40 17:59:55 -7.127645 6.088971 BFGS: 41 17:59:56 -7.145725 6.366533 BFGS: 42 17:59:57 -7.164227 6.653071 BFGS: 43 17:59:57 -7.183221 6.948817 BFGS: 44 17:59:58 -7.202763 7.254144 BFGS: 45 17:59:59 -7.222888 7.569595 BFGS: 46 18:00:00 -7.243604 7.895912 BFGS: 47 18:00:00 -7.265437 8.234649 BFGS: 48 18:00:01 -7.289084 8.578561 BFGS: 49 18:00:02 -7.312043 8.943714 BFGS: 50 18:00:02 -7.334937 9.328193 BFGS: 51 18:00:03 -7.357777 9.735635 BFGS: 52 18:00:04 -7.388564 10.129433 BFGS: 53 18:00:04 -7.421859 10.537557 BFGS: 54 18:00:05 -7.458209 10.955155 BFGS: 55 18:00:06 -7.496400 11.388877 BFGS: 56 18:00:07 -7.536053 11.841575 BFGS: 57 18:00:08 -7.577240 12.316523 BFGS: 58 18:00:09 -7.620734 12.808985 BFGS: 59 18:00:10 -7.674907 13.270298 BFGS: 60 18:00:11 -7.770410 13.538776 BFGS: 61 18:00:12 -8.010744 13.126415 BFGS: 62 18:00:13 -8.390577 12.226549 BFGS: 63 18:00:14 -8.955798 10.568228 BFGS: 64 18:00:15 -9.591407 8.576086 BFGS: 65 18:00:16 -10.233082 6.396115 BFGS: 66 18:00:17 -10.691901 5.167096 BFGS: 67 18:00:18 -11.088119 4.350251 BFGS: 68 18:00:19 -11.467229 3.695742 BFGS: 69 18:00:20 -11.843550 3.114660 BFGS: 70 18:00:21 -12.222497 3.030032 BFGS: 71 18:00:22 -12.601428 3.233087 BFGS: 72 18:00:23 -12.965198 3.458355 BFGS: 73 18:00:24 -13.307101 3.681904 BFGS: 74 18:00:25 -13.653808 4.338421 BFGS: 75 18:00:26 -13.984392 5.072060 BFGS: 76 18:00:27 -14.482545 5.174297 BFGS: 77 18:00:29 -15.030283 5.187552 BFGS: 78 18:00:30 -15.616807 5.154529 BFGS: 79 18:00:31 -16.157323 5.464649 BFGS: 80 18:00:33 -16.710267 5.805488 BFGS: 81 18:00:34 -17.267465 6.171022 BFGS: 82 18:00:36 -17.827707 6.562098 BFGS: 83 18:00:37 -18.391610 6.980283 BFGS: 84 18:00:38 -18.959912 7.427595 BFGS: 85 18:00:40 -19.535123 7.923017 BFGS: 86 18:00:41 -20.114658 8.448199 BFGS: 87 18:00:43 -20.680376 9.073144 BFGS: 88 18:00:45 -21.229812 10.413500 BFGS: 89 18:00:46 -21.763258 11.802959 BFGS: 90 18:00:48 -22.283570 13.244704 BFGS: 91 18:00:50 -22.792845 14.738640 BFGS: 92 18:00:52 -23.293982 16.284115 BFGS: 93 18:00:53 -23.792612 17.900077 BFGS: 94 18:00:55 -24.289343 19.588769 BFGS: 95 18:00:57 -24.783809 21.349078 BFGS: 96 18:00:59 -25.276845 23.181128 BFGS: 97 18:01:01 -25.765625 25.081409 BFGS: 98 18:01:03 -26.250775 27.408610 BFGS: 99 18:01:05 -26.731462 30.926130 BFGS: 100 18:01:07 -27.204860 34.745201 BFGS: 101 18:01:09 -27.672570 38.851197 BFGS: 102 18:01:11 -28.132094 43.374818 BFGS: 103 18:01:14 -28.585296 48.303286 BFGS: 104 18:01:15 -29.033066 53.760514 BFGS: 105 18:01:18 -29.439314 59.273735 BFGS: 106 18:01:20 -29.800178 64.604684 BFGS: 107 18:01:22 -30.128736 69.664089 BFGS: 108 18:01:25 -30.436487 74.466120 BFGS: 109 18:01:27 -30.734619 79.066965 BFGS: 110 18:01:30 -31.029402 83.566087 BFGS: 111 18:01:32 -31.324013 88.078395 BFGS: 112 18:01:35 -31.619849 92.616711 BFGS: 113 18:01:38 -31.915901 97.290904 BFGS: 114 18:01:40 -32.212828 102.059896 BFGS: 115 18:01:43 -32.508130 106.932627 BFGS: 116 18:01:46 -32.802166 111.875648 BFGS: 117 18:01:49 -33.092564 116.827732 BFGS: 118 18:01:52 -33.374437 121.783326 BFGS: 119 18:01:55 -33.646837 126.587677 BFGS: 120 18:01:58 -33.918225 131.100121 BFGS: 121 18:02:01 -34.200786 135.155873 BFGS: 122 18:02:05 -34.492086 138.674834 BFGS: 123 18:02:08 -34.791246 141.798716 BFGS: 124 18:02:11 -35.090936 144.754360 BFGS: 125 18:02:14 -35.391098 147.607299 BFGS: 126 18:02:17 -35.692719 150.404580 BFGS: 127 18:02:20 -35.997410 153.157984 BFGS: 128 18:02:23 -36.302750 155.957933 BFGS: 129 18:02:27 -36.613646 158.998284 BFGS: 130 18:02:30 -36.937622 162.366948 BFGS: 131 18:02:33 -37.281999 166.165320 BFGS: 132 18:02:36 -37.679004 169.903665 BFGS: 133 18:02:39 -38.198543 172.765978 BFGS: 134 18:02:43 -38.916508 174.589983 BFGS: 135 18:02:46 -39.897107 174.836356 BFGS: 136 18:02:50 -41.125631 173.433527 BFGS: 137 18:02:54 -42.535505 170.404234 BFGS: 138 18:02:58 -44.131803 166.151332 BFGS: 139 18:03:02 -45.725693 165.716579 BFGS: 140 18:03:06 -47.277974 165.634923 BFGS: 141 18:03:10 -48.682647 165.197472 BFGS: 142 18:03:13 -51.413380 157.965797 BFGS: 143 18:03:17 -54.328487 151.271331 BFGS: 144 18:03:21 -57.386975 144.769680 BFGS: 145 18:03:25 -60.613890 138.459992 BFGS: 146 18:03:29 -64.114502 132.166113 BFGS: 147 18:03:32 -68.126050 125.225960 BFGS: 148 18:03:37 -72.878082 116.136498 BFGS: 149 18:03:41 -77.695784 106.005734 BFGS: 150 18:03:45 -82.240836 95.665323 BFGS: 151 18:03:49 -86.533226 84.731429 BFGS: 152 18:03:53 -90.535125 73.003626 BFGS: 153 18:03:57 -94.280189 59.806452 BFGS: 154 18:04:01 -97.182784 47.136818 BFGS: 155 18:04:05 -99.347039 35.524445 BFGS: 156 18:04:08 -100.929045 25.394886 BFGS: 157 18:04:12 -102.042413 17.077083 BFGS: 158 18:04:16 -102.798841 11.106081 BFGS: 159 18:04:19 -103.316676 8.093403 BFGS: 160 18:04:23 -103.708188 7.178516 BFGS: 161 18:04:27 -104.018526 6.494816 BFGS: 162 18:04:30 -104.226470 9.714676 BFGS: 163 18:04:34 -104.407490 12.950886 BFGS: 164 18:04:38 -104.493406 14.105196 BFGS: 165 18:04:42 -104.714719 12.426298 BFGS: 166 18:04:46 -105.027061 11.256067 BFGS: 167 18:04:50 -105.382452 11.754437 BFGS: 168 18:04:54 -105.733905 10.705924 BFGS: 169 18:04:58 -106.014021 8.165538 BFGS: 170 18:05:02 -106.131277 5.497254 BFGS: 171 18:05:06 -106.154916 4.664635 BFGS: 172 18:05:09 -106.173218 4.190837 BFGS: 173 18:05:12 -106.187705 4.268837 BFGS: 174 18:05:16 -106.198696 4.505182 BFGS: 175 18:05:19 -106.207808 4.899194 BFGS: 176 18:05:23 -106.221939 5.221110 BFGS: 177 18:05:26 -106.248881 5.701956 BFGS: 178 18:05:30 -106.324017 6.041195 BFGS: 179 18:05:34 -106.471576 6.338789 BFGS: 180 18:05:38 -106.718910 5.080060 BFGS: 181 18:05:42 -106.913506 2.327321 BFGS: 182 18:05:46 -106.971653 0.688307 BFGS: 183 18:05:50 -106.979939 0.533145 BFGS: 184 18:05:54 -106.980881 0.144854 BFGS: 185 18:05:58 -106.980984 0.027860 BFGS: 186 18:06:01 -106.980987 0.020548 BFGS: 187 18:06:05 -106.980988 0.016677 BFGS: 188 18:06:09 -106.980988 0.016517 BFGS: 189 18:06:13 -106.980989 0.013656 BFGS: 190 18:06:17 -106.980990 0.010700 BFGS: 191 18:06:20 -106.980992 0.010538 BFGS: 192 18:06:24 -106.980995 0.008205 BFGS: 193 18:06:27 -106.980998 0.004348 BFGS: 194 18:06:31 -106.980998 0.001908 BFGS: 195 18:06:35 -106.980998 0.000286 BFGS: 196 18:06:39 -106.980998 0.000015 BFGS: 197 18:06:43 -106.980998 0.000001 BFGS: 198 18:06:47 -106.980998 0.000000 BFGS: 199 18:06:50 -106.980998 0.000000 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.