element(s): ['F'] AFLOW prototype label: A_mC8_12_2i Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.8094', '0.58699694', '1.3990085', '120.0917', '0.04532285', '0.099407641', '0.092585838', '0.59973549'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['F', 'F'] representative atom coordinates = [[0.04532285 0. 0.09940764] [0.09258584 0. 0.59973549]] spacegroup = 12 cell = [[5.8094, 0, 0], [0, 3.4101, 0], [-4.0749597328677, 0, 7.032022037473]] ========================================= Step Time Energy fmax BFGS: 0 15:31:16 -3.145236 2.559082 BFGS: 1 15:31:16 -4.048491 3.255578 BFGS: 2 15:31:16 -5.562003 3.687378 BFGS: 3 15:31:16 -6.630626 0.127206 BFGS: 4 15:31:16 -6.630782 0.173562 BFGS: 5 15:31:16 -6.631456 0.091343 BFGS: 6 15:31:16 -6.633063 0.131455 BFGS: 7 15:31:16 -6.637857 0.410304 BFGS: 8 15:31:16 -6.646814 0.694562 BFGS: 9 15:31:17 -6.656394 0.904218 BFGS: 10 15:31:17 -6.666657 1.054541 BFGS: 11 15:31:17 -6.678743 1.167941 BFGS: 12 15:31:17 -6.692707 1.233377 BFGS: 13 15:31:17 -6.708827 1.272746 BFGS: 14 15:31:17 -6.726995 1.281811 BFGS: 15 15:31:17 -6.747148 1.273450 BFGS: 16 15:31:17 -6.769138 1.246679 BFGS: 17 15:31:17 -6.792864 1.207904 BFGS: 18 15:31:17 -6.818225 1.157397 BFGS: 19 15:31:17 -6.845337 1.096868 BFGS: 20 15:31:17 -6.874158 1.028603 BFGS: 21 15:31:17 -6.904471 0.954536 BFGS: 22 15:31:17 -6.936271 0.875382 BFGS: 23 15:31:17 -6.969576 0.792355 BFGS: 24 15:31:17 -7.004588 0.704649 BFGS: 25 15:31:17 -7.041653 0.614506 BFGS: 26 15:31:17 -7.080410 0.523935 BFGS: 27 15:31:17 -7.120961 0.487512 BFGS: 28 15:31:17 -7.163426 0.464191 BFGS: 29 15:31:17 -7.207943 0.441653 BFGS: 30 15:31:17 -7.254670 0.420056 BFGS: 31 15:31:17 -7.303782 0.399845 BFGS: 32 15:31:17 -7.355469 0.381297 BFGS: 33 15:31:17 -7.409940 0.364735 BFGS: 34 15:31:18 -7.467530 0.375876 BFGS: 35 15:31:18 -7.528609 0.397765 BFGS: 36 15:31:18 -7.593218 0.421148 BFGS: 37 15:31:18 -7.661630 0.446139 BFGS: 38 15:31:18 -7.734137 0.472865 BFGS: 39 15:31:18 -7.811050 0.515780 BFGS: 40 15:31:18 -7.892703 0.576174 BFGS: 41 15:31:18 -7.979451 0.634016 BFGS: 42 15:31:18 -8.072291 0.687314 BFGS: 43 15:31:18 -8.171042 0.741226 BFGS: 44 15:31:18 -8.276508 0.788911 BFGS: 45 15:31:18 -8.389016 0.837560 BFGS: 46 15:31:18 -8.509341 0.886518 BFGS: 47 15:31:18 -8.637985 0.936870 BFGS: 48 15:31:18 -8.776379 0.986949 BFGS: 49 15:31:18 -8.924278 1.033187 BFGS: 50 15:31:18 -9.082991 1.082421 BFGS: 51 15:31:18 -9.252511 1.131654 BFGS: 52 15:31:18 -9.434404 1.180538 BFGS: 53 15:31:18 -9.629808 1.259482 BFGS: 54 15:31:18 -9.839634 1.349372 BFGS: 55 15:31:18 -10.065297 1.446329 BFGS: 56 15:31:19 -10.308009 1.572142 BFGS: 57 15:31:19 -10.569875 1.697753 BFGS: 58 15:31:19 -10.852632 1.829118 BFGS: 59 15:31:19 -11.156307 1.966371 BFGS: 60 15:31:19 -11.482937 2.116844 BFGS: 61 15:31:19 -11.835348 2.279659 BFGS: 62 15:31:19 -12.214810 2.466850 BFGS: 63 15:31:19 -12.623590 2.660679 BFGS: 64 15:31:19 -13.064688 2.891859 BFGS: 65 15:31:19 -13.539550 3.129459 BFGS: 66 15:31:19 -14.052101 3.381957 BFGS: 67 15:31:20 -14.604206 3.658868 BFGS: 68 15:31:20 -15.199894 3.958190 BFGS: 69 15:31:20 -15.841107 4.283064 BFGS: 70 15:31:20 -16.530190 4.638638 BFGS: 71 15:31:20 -17.270087 5.035650 BFGS: 72 15:31:20 -18.062110 5.446233 BFGS: 73 15:31:20 -18.911670 5.889035 BFGS: 74 15:31:20 -19.817413 6.349008 BFGS: 75 15:31:21 -20.779704 6.845749 BFGS: 76 15:31:21 -21.796701 7.343736 BFGS: 77 15:31:21 -22.870323 7.849114 BFGS: 78 15:31:21 -23.998998 8.354843 BFGS: 79 15:31:21 -25.174430 8.851490 BFGS: 80 15:31:21 -26.387408 9.300539 BFGS: 81 15:31:21 -27.636476 9.679491 BFGS: 82 15:31:21 -28.907926 9.980667 BFGS: 83 15:31:21 -30.197146 10.176104 BFGS: 84 15:31:21 -31.504241 10.251133 BFGS: 85 15:31:22 -32.727687 10.311374 BFGS: 86 15:31:22 -34.043101 9.999951 BFGS: 87 15:31:22 -35.235623 9.843492 BFGS: 88 15:31:22 -36.346123 10.210650 BFGS: 89 15:31:22 -37.443504 10.681840 BFGS: 90 15:31:22 -38.361779 11.164472 BFGS: 91 15:31:22 -39.224807 11.673396 BFGS: 92 15:31:22 -39.947203 12.075409 BFGS: 93 15:31:22 -40.613240 12.334640 BFGS: 94 15:31:23 -41.269170 12.427290 BFGS: 95 15:31:23 -41.946932 12.253167 BFGS: 96 15:31:23 -42.681851 11.593679 BFGS: 97 15:31:23 -43.386545 10.389690 BFGS: 98 15:31:23 -44.053129 9.627416 BFGS: 99 15:31:23 -44.688729 9.412406 BFGS: 100 15:31:24 -45.331621 9.145174 BFGS: 101 15:31:24 -46.018749 8.970620 BFGS: 102 15:31:24 -46.749289 9.004984 BFGS: 103 15:31:24 -47.486437 9.531152 BFGS: 104 15:31:24 -48.220005 10.950598 BFGS: 105 15:31:25 -48.947541 12.379941 BFGS: 106 15:31:25 -49.668936 13.840310 BFGS: 107 15:31:25 -50.382077 15.335662 BFGS: 108 15:31:25 -51.088370 17.542022 BFGS: 109 15:31:25 -51.789272 21.435764 BFGS: 110 15:31:26 -52.481926 25.567108 BFGS: 111 15:31:26 -53.175785 29.979451 BFGS: 112 15:31:26 -53.872190 34.626627 BFGS: 113 15:31:26 -54.582242 39.395878 BFGS: 114 15:31:27 -55.322024 44.196581 BFGS: 115 15:31:27 -56.119386 48.881187 BFGS: 116 15:31:27 -56.986764 52.989280 BFGS: 117 15:31:27 -57.846363 55.545999 BFGS: 118 15:31:28 -58.696761 56.400337 BFGS: 119 15:31:28 -59.519948 55.920122 BFGS: 120 15:31:28 -60.300539 54.651414 BFGS: 121 15:31:28 -61.037879 52.922237 BFGS: 122 15:31:29 -61.739728 50.980485 BFGS: 123 15:31:29 -62.419396 48.832264 BFGS: 124 15:31:29 -63.081586 47.107259 BFGS: 125 15:31:29 -63.728630 46.958938 BFGS: 126 15:31:29 -64.367533 46.635819 BFGS: 127 15:31:30 -65.000011 46.153680 BFGS: 128 15:31:30 -65.628011 45.516361 BFGS: 129 15:31:30 -66.252635 44.709138 BFGS: 130 15:31:30 -66.876854 43.690343 BFGS: 131 15:31:30 -67.500027 42.413573 BFGS: 132 15:31:30 -68.124103 40.858178 BFGS: 133 15:31:31 -68.753412 39.067843 BFGS: 134 15:31:31 -69.388394 37.018485 BFGS: 135 15:31:31 -70.037158 34.760372 BFGS: 136 15:31:31 -70.711093 32.251088 BFGS: 137 15:31:32 -71.410346 29.517552 BFGS: 138 15:31:32 -72.137703 26.572610 BFGS: 139 15:31:32 -72.905738 23.408782 BFGS: 140 15:31:32 -73.705071 20.656147 BFGS: 141 15:31:33 -74.535513 22.640213 BFGS: 142 15:31:33 -75.390017 24.820319 BFGS: 143 15:31:33 -76.273910 27.073357 BFGS: 144 15:31:33 -77.171393 29.192401 BFGS: 145 15:31:33 -78.086588 31.059689 BFGS: 146 15:31:34 -79.009738 32.587175 BFGS: 147 15:31:34 -79.930163 33.590379 BFGS: 148 15:31:34 -80.841104 33.909143 BFGS: 149 15:31:34 -81.730211 33.410957 BFGS: 150 15:31:35 -82.572740 31.659450 BFGS: 151 15:31:35 -83.371823 28.388622 BFGS: 152 15:31:35 -84.201723 23.640210 BFGS: 153 15:31:35 -85.336659 19.304481 BFGS: 154 15:31:35 -86.677800 16.356980 BFGS: 155 15:31:36 -88.030006 14.178545 BFGS: 156 15:31:36 -89.377329 12.967193 BFGS: 157 15:31:36 -90.486160 13.266504 BFGS: 158 15:31:37 -91.458975 14.075748 BFGS: 159 15:31:37 -92.329977 14.833968 BFGS: 160 15:31:37 -93.146483 15.335808 BFGS: 161 15:31:37 -93.915201 15.530702 BFGS: 162 15:31:38 -94.651319 15.361757 BFGS: 163 15:31:38 -95.352840 14.816659 BFGS: 164 15:31:38 -96.027348 13.907409 BFGS: 165 15:31:39 -96.667768 12.636323 BFGS: 166 15:31:39 -97.278968 10.956026 BFGS: 167 15:31:39 -97.853058 9.019560 BFGS: 168 15:31:39 -98.393742 8.938514 BFGS: 169 15:31:39 -98.889301 11.974251 BFGS: 170 15:31:40 -99.343339 15.827749 BFGS: 171 15:31:40 -99.677576 19.109994 BFGS: 172 15:31:40 -99.919069 22.277043 BFGS: 173 15:31:40 -100.095582 24.011025 BFGS: 174 15:31:40 -100.246757 25.623981 BFGS: 175 15:31:40 -100.399065 25.152403 BFGS: 176 15:31:41 -100.574640 24.694141 BFGS: 177 15:31:41 -100.770494 23.010957 BFGS: 178 15:31:41 -100.982826 21.358458 BFGS: 179 15:31:41 -101.198908 19.235546 BFGS: 180 15:31:41 -101.394573 17.460915 BFGS: 181 15:31:42 -101.568046 15.604016 BFGS: 182 15:31:42 -101.718467 14.037809 BFGS: 183 15:31:42 -101.845610 12.534661 BFGS: 184 15:31:42 -101.950066 11.245109 BFGS: 185 15:31:42 -102.032925 10.018293 BFGS: 186 15:31:43 -102.096769 8.987229 BFGS: 187 15:31:43 -102.144881 8.133113 BFGS: 188 15:31:43 -102.183029 7.484296 BFGS: 189 15:31:43 -102.210454 7.087713 BFGS: 190 15:31:43 -102.245715 6.477101 BFGS: 191 15:31:44 -102.280361 5.995538 BFGS: 192 15:31:44 -102.371951 5.941768 BFGS: 193 15:31:44 -102.425208 5.223857 BFGS: 194 15:31:44 -102.510509 6.279221 BFGS: 195 15:31:44 -102.573338 5.970434 BFGS: 196 15:31:45 -102.734696 5.774953 BFGS: 197 15:31:45 -102.852657 5.416340 BFGS: 198 15:31:45 -102.961974 5.137874 BFGS: 199 15:31:45 -103.063716 5.670646 BFGS: 200 15:31:46 -103.155902 6.215368 BFGS: 201 15:31:46 -103.235551 6.885569 BFGS: 202 15:31:46 -103.286580 7.200057 BFGS: 203 15:31:46 -103.335278 8.239466 BFGS: 204 15:31:46 -103.361832 8.703885 BFGS: 205 15:31:47 -103.425600 8.793155 BFGS: 206 15:31:47 -103.490973 8.742694 BFGS: 207 15:31:47 -103.585015 8.578135 BFGS: 208 15:31:47 -103.724082 8.098655 BFGS: 209 15:31:47 -103.911004 7.478508 BFGS: 210 15:31:48 -104.147512 6.712588 BFGS: 211 15:31:48 -104.431938 5.827580 BFGS: 212 15:31:48 -104.761530 4.925328 BFGS: 213 15:31:48 -105.131167 3.944619 BFGS: 214 15:31:48 -105.532837 2.922225 BFGS: 215 15:31:49 -105.952094 1.887853 BFGS: 216 15:31:49 -106.357697 2.032587 BFGS: 217 15:31:49 -106.705200 1.884492 BFGS: 218 15:31:49 -106.928406 1.145194 BFGS: 219 15:31:50 -106.963639 1.304118 BFGS: 220 15:31:50 -106.974137 0.766098 BFGS: 221 15:31:50 -106.975142 0.507599 BFGS: 222 15:31:50 -106.975699 0.439396 BFGS: 223 15:31:50 -106.975774 0.466694 BFGS: 224 15:31:51 -106.975816 0.458822 BFGS: 225 15:31:51 -106.975831 0.455385 BFGS: 226 15:31:51 -106.975847 0.447579 BFGS: 227 15:31:51 -106.975855 0.455097 BFGS: 228 15:31:51 -106.975882 0.464074 BFGS: 229 15:31:52 -106.975921 0.461589 BFGS: 230 15:31:52 -106.976027 0.444300 BFGS: 231 15:31:52 -106.976268 0.403680 BFGS: 232 15:31:52 -106.976839 0.317819 BFGS: 233 15:31:52 -106.977955 0.171565 BFGS: 234 15:31:53 -106.979504 0.268655 BFGS: 235 15:31:53 -106.980638 0.215065 BFGS: 236 15:31:53 -106.980970 0.065723 BFGS: 237 15:31:53 -106.980998 0.007474 BFGS: 238 15:31:53 -106.980998 0.000733 BFGS: 239 15:31:54 -106.980998 0.000117 BFGS: 240 15:31:54 -106.980998 0.000022 BFGS: 241 15:31:54 -106.980998 0.000001 BFGS: 242 15:31:54 -106.980998 0.000000 BFGS: 243 15:31:54 -106.980998 0.000000 BFGS: 244 15:31:55 -106.980998 0.000000 Minimization converged after 244 steps. Maximum force component: 2.245794340675433e-09 eV/Angstrom Maximum stress component: 1.3871244140855576e-09 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['F', 'F', 'F', 'F', 'F', 'F', 'F', 'F'] basis = [[1.66666667e-01 0.00000000e+00 1.25000000e-01] [8.33333333e-01 3.00167381e-31 8.75000000e-01] [6.66666667e-01 5.00000000e-01 1.25000000e-01] [3.33333333e-01 5.00000000e-01 8.75000000e-01] [1.66666667e-01 0.00000000e+00 6.25000000e-01] [8.33333333e-01 0.00000000e+00 3.75000000e-01] [6.66666667e-01 5.00000000e-01 6.25000000e-01] [3.33333333e-01 5.00000000e-01 3.75000000e-01]] cellpar = Cell([[1.8939052596282566, -8.269639963721443e-18, -0.31762143602127024], [-3.4840513645051205e-17, 1.1087170527322812, -9.288186275802602e-18], [0.5989246705271404, 7.053360994544693e-17, 3.571253243588917]]) forces = [[ 2.66113119e-11 4.47141832e-26 2.24579434e-09] [-2.66113119e-11 -4.47141832e-26 -2.24579434e-09] [ 2.66113119e-11 4.47141832e-26 2.24579434e-09] [-2.66113119e-11 -4.47141832e-26 -2.24579434e-09] [ 4.55860873e-10 1.25818833e-26 6.55008112e-10] [-4.55860873e-10 -1.25818833e-26 -6.55008112e-10] [ 4.55860873e-10 1.25818833e-26 6.55008112e-10] [-4.55860873e-10 -1.25818833e-26 -6.55008112e-10]] stress = [7.30815587e-10 5.36349377e-10 1.38712441e-09 1.30295048e-25 1.78693681e-10 1.81954923e-26] energy per atom = -13.372624803323484 =============================================== 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_12_2i, 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.