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 17:59:31 -3.145236 2.559082 BFGS: 1 17:59:31 -4.048491 3.255578 BFGS: 2 17:59:32 -5.562003 3.687378 BFGS: 3 17:59:32 -6.630626 0.127206 BFGS: 4 17:59:32 -6.630782 0.173562 BFGS: 5 17:59:33 -6.631456 0.091343 BFGS: 6 17:59:33 -6.633063 0.131455 BFGS: 7 17:59:34 -6.637857 0.410304 BFGS: 8 17:59:34 -6.646814 0.694562 BFGS: 9 17:59:35 -6.656394 0.904218 BFGS: 10 17:59:35 -6.666657 1.054541 BFGS: 11 17:59:35 -6.678743 1.167941 BFGS: 12 17:59:36 -6.692707 1.233377 BFGS: 13 17:59:36 -6.708827 1.272746 BFGS: 14 17:59:37 -6.726995 1.281811 BFGS: 15 17:59:37 -6.747148 1.273450 BFGS: 16 17:59:37 -6.769138 1.246679 BFGS: 17 17:59:38 -6.792864 1.207904 BFGS: 18 17:59:38 -6.818225 1.157397 BFGS: 19 17:59:39 -6.845337 1.096868 BFGS: 20 17:59:39 -6.874158 1.028603 BFGS: 21 17:59:39 -6.904471 0.954536 BFGS: 22 17:59:40 -6.936271 0.875382 BFGS: 23 17:59:40 -6.969576 0.792355 BFGS: 24 17:59:41 -7.004588 0.704649 BFGS: 25 17:59:41 -7.041653 0.614506 BFGS: 26 17:59:42 -7.080410 0.523935 BFGS: 27 17:59:42 -7.120961 0.487512 BFGS: 28 17:59:43 -7.163426 0.464191 BFGS: 29 17:59:43 -7.207943 0.441653 BFGS: 30 17:59:44 -7.254670 0.420056 BFGS: 31 17:59:44 -7.303782 0.399845 BFGS: 32 17:59:45 -7.355469 0.381297 BFGS: 33 17:59:46 -7.409940 0.364735 BFGS: 34 17:59:46 -7.467530 0.375876 BFGS: 35 17:59:47 -7.528609 0.397765 BFGS: 36 17:59:47 -7.593218 0.421148 BFGS: 37 17:59:48 -7.661630 0.446139 BFGS: 38 17:59:48 -7.734137 0.472865 BFGS: 39 17:59:49 -7.811050 0.515780 BFGS: 40 17:59:50 -7.892703 0.576174 BFGS: 41 17:59:50 -7.979451 0.634016 BFGS: 42 17:59:51 -8.072291 0.687314 BFGS: 43 17:59:51 -8.171042 0.741226 BFGS: 44 17:59:52 -8.276508 0.788911 BFGS: 45 17:59:53 -8.389016 0.837560 BFGS: 46 17:59:53 -8.509341 0.886518 BFGS: 47 17:59:54 -8.637985 0.936870 BFGS: 48 17:59:55 -8.776379 0.986949 BFGS: 49 17:59:56 -8.924278 1.033187 BFGS: 50 17:59:56 -9.082991 1.082421 BFGS: 51 17:59:57 -9.252511 1.131654 BFGS: 52 17:59:58 -9.434404 1.180538 BFGS: 53 17:59:58 -9.629808 1.259482 BFGS: 54 17:59:59 -9.839634 1.349372 BFGS: 55 18:00:00 -10.065297 1.446329 BFGS: 56 18:00:01 -10.308009 1.572142 BFGS: 57 18:00:02 -10.569875 1.697753 BFGS: 58 18:00:03 -10.852632 1.829118 BFGS: 59 18:00:04 -11.156307 1.966371 BFGS: 60 18:00:05 -11.482937 2.116844 BFGS: 61 18:00:06 -11.835348 2.279659 BFGS: 62 18:00:07 -12.214810 2.466850 BFGS: 63 18:00:08 -12.623590 2.660679 BFGS: 64 18:00:09 -13.064688 2.891859 BFGS: 65 18:00:10 -13.539550 3.129459 BFGS: 66 18:00:11 -14.052101 3.381957 BFGS: 67 18:00:12 -14.604206 3.658868 BFGS: 68 18:00:13 -15.199894 3.958190 BFGS: 69 18:00:15 -15.841107 4.283064 BFGS: 70 18:00:16 -16.530190 4.638638 BFGS: 71 18:00:17 -17.270087 5.035650 BFGS: 72 18:00:18 -18.062110 5.446233 BFGS: 73 18:00:20 -18.911670 5.889035 BFGS: 74 18:00:21 -19.817413 6.349008 BFGS: 75 18:00:22 -20.779704 6.845749 BFGS: 76 18:00:24 -21.796701 7.343736 BFGS: 77 18:00:25 -22.870323 7.849114 BFGS: 78 18:00:27 -23.998998 8.354843 BFGS: 79 18:00:28 -25.174430 8.851490 BFGS: 80 18:00:30 -26.387408 9.300539 BFGS: 81 18:00:32 -27.636476 9.679491 BFGS: 82 18:00:33 -28.907926 9.980667 BFGS: 83 18:00:35 -30.197146 10.176104 BFGS: 84 18:00:37 -31.504241 10.251133 BFGS: 85 18:00:39 -32.727687 10.311374 BFGS: 86 18:00:40 -34.043101 9.999951 BFGS: 87 18:00:42 -35.235623 9.843492 BFGS: 88 18:00:44 -36.346123 10.210650 BFGS: 89 18:00:46 -37.443504 10.681840 BFGS: 90 18:00:48 -38.361779 11.164472 BFGS: 91 18:00:50 -39.224807 11.673396 BFGS: 92 18:00:52 -39.947203 12.075409 BFGS: 93 18:00:54 -40.613240 12.334640 BFGS: 94 18:00:56 -41.269170 12.427290 BFGS: 95 18:00:58 -41.946932 12.253167 BFGS: 96 18:01:01 -42.681851 11.593679 BFGS: 97 18:01:03 -43.386545 10.389690 BFGS: 98 18:01:06 -44.053129 9.627416 BFGS: 99 18:01:08 -44.688729 9.412406 BFGS: 100 18:01:10 -45.331621 9.145174 BFGS: 101 18:01:12 -46.018749 8.970620 BFGS: 102 18:01:14 -46.749289 9.004984 BFGS: 103 18:01:17 -47.486437 9.531152 BFGS: 104 18:01:19 -48.220005 10.950598 BFGS: 105 18:01:22 -48.947541 12.379941 BFGS: 106 18:01:24 -49.668936 13.840310 BFGS: 107 18:01:27 -50.382077 15.335662 BFGS: 108 18:01:29 -51.088370 17.542022 BFGS: 109 18:01:31 -51.789272 21.435764 BFGS: 110 18:01:34 -52.481926 25.567108 BFGS: 111 18:01:36 -53.175785 29.979451 BFGS: 112 18:01:39 -53.872190 34.626627 BFGS: 113 18:01:41 -54.582242 39.395878 BFGS: 114 18:01:44 -55.322024 44.196581 BFGS: 115 18:01:47 -56.119386 48.881187 BFGS: 116 18:01:50 -56.986764 52.989280 BFGS: 117 18:01:52 -57.846363 55.545999 BFGS: 118 18:01:55 -58.696761 56.400337 BFGS: 119 18:01:58 -59.519948 55.920122 BFGS: 120 18:02:01 -60.300539 54.651414 BFGS: 121 18:02:04 -61.037879 52.922237 BFGS: 122 18:02:07 -61.739728 50.980485 BFGS: 123 18:02:10 -62.419396 48.832264 BFGS: 124 18:02:12 -63.081586 47.107260 BFGS: 125 18:02:15 -63.728630 46.958938 BFGS: 126 18:02:18 -64.367533 46.635819 BFGS: 127 18:02:21 -65.000011 46.153680 BFGS: 128 18:02:25 -65.628011 45.516361 BFGS: 129 18:02:27 -66.252635 44.709138 BFGS: 130 18:02:30 -66.876854 43.690343 BFGS: 131 18:02:33 -67.500027 42.413573 BFGS: 132 18:02:36 -68.124103 40.858178 BFGS: 133 18:02:39 -68.753412 39.067843 BFGS: 134 18:02:42 -69.388394 37.018485 BFGS: 135 18:02:45 -70.037158 34.760373 BFGS: 136 18:02:47 -70.711093 32.251088 BFGS: 137 18:02:50 -71.410346 29.517552 BFGS: 138 18:02:53 -72.137703 26.572610 BFGS: 139 18:02:56 -72.905738 23.408782 BFGS: 140 18:02:59 -73.705071 20.656147 BFGS: 141 18:03:02 -74.535513 22.640213 BFGS: 142 18:03:05 -75.390017 24.820319 BFGS: 143 18:03:08 -76.273910 27.073357 BFGS: 144 18:03:11 -77.171393 29.192401 BFGS: 145 18:03:13 -78.086588 31.059689 BFGS: 146 18:03:16 -79.009738 32.587175 BFGS: 147 18:03:20 -79.930163 33.590379 BFGS: 148 18:03:22 -80.841104 33.909143 BFGS: 149 18:03:26 -81.730211 33.410957 BFGS: 150 18:03:28 -82.572740 31.659450 BFGS: 151 18:03:31 -83.371823 28.388622 BFGS: 152 18:03:34 -84.201723 23.640210 BFGS: 153 18:03:37 -85.336659 19.304481 BFGS: 154 18:03:40 -86.677800 16.356980 BFGS: 155 18:03:43 -88.030006 14.178545 BFGS: 156 18:03:47 -89.377329 12.967193 BFGS: 157 18:03:50 -90.486159 13.266504 BFGS: 158 18:03:53 -91.458975 14.075748 BFGS: 159 18:03:57 -92.329976 14.833968 BFGS: 160 18:04:00 -93.146483 15.335808 BFGS: 161 18:04:04 -93.915201 15.530702 BFGS: 162 18:04:07 -94.651319 15.361757 BFGS: 163 18:04:10 -95.352840 14.816659 BFGS: 164 18:04:14 -96.027348 13.907408 BFGS: 165 18:04:17 -96.667768 12.636323 BFGS: 166 18:04:21 -97.278968 10.956026 BFGS: 167 18:04:24 -97.853058 9.019560 BFGS: 168 18:04:28 -98.393742 8.938514 BFGS: 169 18:04:31 -98.889301 11.974251 BFGS: 170 18:04:35 -99.343339 15.827749 BFGS: 171 18:04:39 -99.677576 19.109994 BFGS: 172 18:04:43 -99.919069 22.277043 BFGS: 173 18:04:47 -100.095582 24.011026 BFGS: 174 18:04:50 -100.246757 25.623981 BFGS: 175 18:04:54 -100.399065 25.152403 BFGS: 176 18:04:58 -100.574640 24.694141 BFGS: 177 18:05:02 -100.770494 23.010957 BFGS: 178 18:05:06 -100.982826 21.358459 BFGS: 179 18:05:09 -101.198908 19.235547 BFGS: 180 18:05:13 -101.394573 17.460916 BFGS: 181 18:05:17 -101.568046 15.604016 BFGS: 182 18:05:21 -101.718467 14.037810 BFGS: 183 18:05:24 -101.845610 12.534661 BFGS: 184 18:05:28 -101.950066 11.245110 BFGS: 185 18:05:31 -102.032925 10.018293 BFGS: 186 18:05:35 -102.096769 8.987229 BFGS: 187 18:05:39 -102.144881 8.133113 BFGS: 188 18:05:43 -102.183029 7.484296 BFGS: 189 18:05:47 -102.210454 7.087713 BFGS: 190 18:05:51 -102.245715 6.477101 BFGS: 191 18:05:54 -102.280361 5.995538 BFGS: 192 18:05:57 -102.371951 5.941768 BFGS: 193 18:06:01 -102.425208 5.223855 BFGS: 194 18:06:05 -102.510509 6.279218 BFGS: 195 18:06:09 -102.573338 5.970434 BFGS: 196 18:06:12 -102.734696 5.774953 BFGS: 197 18:06:16 -102.852658 5.416342 BFGS: 198 18:06:19 -102.961974 5.137876 BFGS: 199 18:06:23 -103.063717 5.670647 BFGS: 200 18:06:26 -103.155903 6.215369 BFGS: 201 18:06:29 -103.235552 6.885570 BFGS: 202 18:06:33 -103.286580 7.200059 BFGS: 203 18:06:36 -103.335278 8.239457 BFGS: 204 18:06:40 -103.361833 8.703883 BFGS: 205 18:06:43 -103.425600 8.793161 BFGS: 206 18:06:47 -103.490973 8.742705 BFGS: 207 18:06:50 -103.585016 8.578145 BFGS: 208 18:06:54 -103.724083 8.098664 BFGS: 209 18:06:57 -103.911005 7.478515 BFGS: 210 18:07:01 -104.147514 6.712594 BFGS: 211 18:07:04 -104.431940 5.827584 BFGS: 212 18:07:08 -104.761531 4.925330 BFGS: 213 18:07:12 -105.131169 3.944621 BFGS: 214 18:07:15 -105.532838 2.922226 BFGS: 215 18:07:19 -105.952095 1.887853 BFGS: 216 18:07:23 -106.357698 2.032583 BFGS: 217 18:07:26 -106.705201 1.884476 BFGS: 218 18:07:30 -106.928407 1.145210 BFGS: 219 18:07:33 -106.963640 1.304093 BFGS: 220 18:07:37 -106.974137 0.766081 BFGS: 221 18:07:40 -106.975142 0.507593 BFGS: 222 18:07:44 -106.975699 0.439407 BFGS: 223 18:07:47 -106.975774 0.466701 BFGS: 224 18:07:51 -106.975815 0.458833 BFGS: 225 18:07:54 -106.975830 0.455397 BFGS: 226 18:07:58 -106.975847 0.447585 BFGS: 227 18:08:01 -106.975855 0.455102 BFGS: 228 18:08:04 -106.975881 0.464082 BFGS: 229 18:08:08 -106.975920 0.461601 BFGS: 230 18:08:11 -106.976026 0.444323 BFGS: 231 18:08:14 -106.976267 0.403720 BFGS: 232 18:08:18 -106.976838 0.317888 BFGS: 233 18:08:21 -106.977954 0.171665 BFGS: 234 18:08:24 -106.979504 0.268640 BFGS: 235 18:08:28 -106.980638 0.215139 BFGS: 236 18:08:31 -106.980970 0.065780 BFGS: 237 18:08:35 -106.980998 0.007481 BFGS: 238 18:08:38 -106.980998 0.000734 BFGS: 239 18:08:41 -106.980998 0.000117 BFGS: 240 18:08:45 -106.980998 0.000022 BFGS: 241 18:08:48 -106.980998 0.000001 BFGS: 242 18:08:51 -106.980998 0.000000 BFGS: 243 18:08:54 -106.980998 0.000000 BFGS: 244 18:08:57 -106.980998 0.000000 Minimization converged after 244 steps. Maximum force component: 2.249562271744854e-09 eV/Angstrom Maximum stress component: 1.3895566423455031e-09 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['F', 'F', 'F', 'F', 'F', 'F', 'F', 'F'] basis = [[1.66666667e-01 1.98721924e-31 1.25000000e-01] [8.33333333e-01 0.00000000e+00 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 1.77876967e-31 3.75000000e-01] [6.66666667e-01 5.00000000e-01 6.25000000e-01] [3.33333333e-01 5.00000000e-01 3.75000000e-01]] cellpar = Cell([[1.8939056869406932, 1.3666106210506415e-16, -0.31761888804274285], [-2.5634895275792912e-17, 1.108717052732282, 2.987541343069845e-17], [0.5989198659169234, -3.8710842520437156e-17, 3.5712540493530733]]) forces = [[ 2.60175411e-11 -4.84152790e-26 2.24956227e-09] [-2.60175411e-11 4.84152790e-26 -2.24956227e-09] [ 2.60175411e-11 -4.84152790e-26 2.24956227e-09] [-2.60175411e-11 4.84152790e-26 -2.24956227e-09] [ 4.56237451e-10 1.65856852e-26 6.55587758e-10] [-4.56237451e-10 -1.65856852e-26 -6.55587758e-10] [ 4.56237451e-10 1.65856852e-26 6.55587758e-10] [-4.56237451e-10 -1.65856852e-26 -6.55587758e-10]] stress = [7.32095522e-10 5.37150873e-10 1.38955664e-09 2.01331269e-25 1.78988724e-10 6.02765926e-26] energy per atom = -13.372624803323468 =============================================== 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.