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 16:23:30 -3.145236 2.5591 BFGS: 1 16:23:30 -4.048491 3.2556 BFGS: 2 16:23:30 -5.562003 3.6874 BFGS: 3 16:23:30 -6.630626 0.1272 BFGS: 4 16:23:30 -6.630782 0.1736 BFGS: 5 16:23:30 -6.631456 0.0913 BFGS: 6 16:23:30 -6.633063 0.1315 BFGS: 7 16:23:30 -6.637857 0.4103 BFGS: 8 16:23:30 -6.646814 0.6946 BFGS: 9 16:23:30 -6.656394 0.9042 BFGS: 10 16:23:30 -6.666657 1.0545 BFGS: 11 16:23:30 -6.678743 1.1679 BFGS: 12 16:23:30 -6.692707 1.2334 BFGS: 13 16:23:30 -6.708827 1.2727 BFGS: 14 16:23:30 -6.726995 1.2818 BFGS: 15 16:23:30 -6.747148 1.2735 BFGS: 16 16:23:30 -6.769138 1.2467 BFGS: 17 16:23:30 -6.792864 1.2079 BFGS: 18 16:23:30 -6.818225 1.1574 BFGS: 19 16:23:30 -6.845337 1.0969 BFGS: 20 16:23:30 -6.874158 1.0286 BFGS: 21 16:23:30 -6.904471 0.9545 BFGS: 22 16:23:30 -6.936271 0.8754 BFGS: 23 16:23:30 -6.969576 0.7924 BFGS: 24 16:23:30 -7.004588 0.7046 BFGS: 25 16:23:30 -7.041653 0.6145 BFGS: 26 16:23:30 -7.080410 0.5239 BFGS: 27 16:23:30 -7.120961 0.4875 BFGS: 28 16:23:30 -7.163426 0.4642 BFGS: 29 16:23:30 -7.207943 0.4417 BFGS: 30 16:23:30 -7.254670 0.4201 BFGS: 31 16:23:30 -7.303782 0.3998 BFGS: 32 16:23:30 -7.355469 0.3813 BFGS: 33 16:23:30 -7.409940 0.3647 BFGS: 34 16:23:30 -7.467530 0.3759 BFGS: 35 16:23:31 -7.528609 0.3978 BFGS: 36 16:23:31 -7.593218 0.4211 BFGS: 37 16:23:31 -7.661630 0.4461 BFGS: 38 16:23:31 -7.734137 0.4729 BFGS: 39 16:23:31 -7.811050 0.5158 BFGS: 40 16:23:31 -7.892703 0.5762 BFGS: 41 16:23:31 -7.979451 0.6340 BFGS: 42 16:23:31 -8.072291 0.6873 BFGS: 43 16:23:31 -8.171042 0.7412 BFGS: 44 16:23:31 -8.276508 0.7889 BFGS: 45 16:23:31 -8.389016 0.8376 BFGS: 46 16:23:31 -8.509341 0.8865 BFGS: 47 16:23:31 -8.637985 0.9369 BFGS: 48 16:23:31 -8.776379 0.9869 BFGS: 49 16:23:31 -8.924278 1.0332 BFGS: 50 16:23:31 -9.082991 1.0824 BFGS: 51 16:23:31 -9.252511 1.1317 BFGS: 52 16:23:31 -9.434404 1.1805 BFGS: 53 16:23:32 -9.629808 1.2595 BFGS: 54 16:23:32 -9.839634 1.3494 BFGS: 55 16:23:32 -10.065297 1.4463 BFGS: 56 16:23:32 -10.308009 1.5721 BFGS: 57 16:23:32 -10.569875 1.6978 BFGS: 58 16:23:32 -10.852632 1.8291 BFGS: 59 16:23:32 -11.156307 1.9664 BFGS: 60 16:23:32 -11.482937 2.1168 BFGS: 61 16:23:32 -11.835348 2.2797 BFGS: 62 16:23:32 -12.214810 2.4668 BFGS: 63 16:23:32 -12.623590 2.6607 BFGS: 64 16:23:32 -13.064688 2.8919 BFGS: 65 16:23:32 -13.539550 3.1295 BFGS: 66 16:23:32 -14.052101 3.3820 BFGS: 67 16:23:32 -14.604206 3.6589 BFGS: 68 16:23:32 -15.199894 3.9582 BFGS: 69 16:23:33 -15.841107 4.2831 BFGS: 70 16:23:33 -16.530190 4.6386 BFGS: 71 16:23:33 -17.270087 5.0356 BFGS: 72 16:23:33 -18.062110 5.4462 BFGS: 73 16:23:33 -18.911670 5.8890 BFGS: 74 16:23:34 -19.817413 6.3490 BFGS: 75 16:23:34 -20.779704 6.8457 BFGS: 76 16:23:34 -21.796701 7.3437 BFGS: 77 16:23:35 -22.870323 7.8491 BFGS: 78 16:23:35 -23.998998 8.3548 BFGS: 79 16:23:35 -25.174430 8.8515 BFGS: 80 16:23:35 -26.387408 9.3005 BFGS: 81 16:23:36 -27.636476 9.6795 BFGS: 82 16:23:36 -28.907926 9.9807 BFGS: 83 16:23:36 -30.197146 10.1761 BFGS: 84 16:23:37 -31.504241 10.2511 BFGS: 85 16:23:37 -32.727687 10.3114 BFGS: 86 16:23:37 -34.043101 10.0000 BFGS: 87 16:23:38 -35.235623 9.8435 BFGS: 88 16:23:38 -36.346123 10.2106 BFGS: 89 16:23:38 -37.443504 10.6818 BFGS: 90 16:23:39 -38.361779 11.1645 BFGS: 91 16:23:39 -39.224807 11.6734 BFGS: 92 16:23:40 -39.947203 12.0754 BFGS: 93 16:23:40 -40.613240 12.3346 BFGS: 94 16:23:40 -41.269170 12.4273 BFGS: 95 16:23:41 -41.946932 12.2532 BFGS: 96 16:23:41 -42.681851 11.5937 BFGS: 97 16:23:42 -43.386545 10.3897 BFGS: 98 16:23:42 -44.053129 9.6274 BFGS: 99 16:23:43 -44.688729 9.4124 BFGS: 100 16:23:43 -45.331621 9.1452 BFGS: 101 16:23:44 -46.018749 8.9706 BFGS: 102 16:23:44 -46.749289 9.0050 BFGS: 103 16:23:44 -47.486437 9.5312 BFGS: 104 16:23:45 -48.220005 10.9506 BFGS: 105 16:23:46 -48.947541 12.3799 BFGS: 106 16:23:46 -49.668936 13.8403 BFGS: 107 16:23:47 -50.382077 15.3357 BFGS: 108 16:23:48 -51.088370 17.5420 BFGS: 109 16:23:48 -51.789272 21.4358 BFGS: 110 16:23:49 -52.481926 25.5671 BFGS: 111 16:23:49 -53.175785 29.9795 BFGS: 112 16:23:49 -53.872190 34.6266 BFGS: 113 16:23:50 -54.582242 39.3959 BFGS: 114 16:23:50 -55.322024 44.1966 BFGS: 115 16:23:51 -56.119386 48.8812 BFGS: 116 16:23:51 -56.986764 52.9893 BFGS: 117 16:23:52 -57.846363 55.5460 BFGS: 118 16:23:52 -58.696761 56.4003 BFGS: 119 16:23:52 -59.519948 55.9201 BFGS: 120 16:23:53 -60.300539 54.6514 BFGS: 121 16:23:53 -61.037879 52.9222 BFGS: 122 16:23:53 -61.739728 50.9805 BFGS: 123 16:23:53 -62.419396 48.8323 BFGS: 124 16:23:53 -63.081586 47.1073 BFGS: 125 16:23:54 -63.728630 46.9589 BFGS: 126 16:23:54 -64.367533 46.6358 BFGS: 127 16:23:54 -65.000011 46.1537 BFGS: 128 16:23:54 -65.628011 45.5164 BFGS: 129 16:23:55 -66.252635 44.7091 BFGS: 130 16:23:55 -66.876854 43.6903 BFGS: 131 16:23:55 -67.500027 42.4136 BFGS: 132 16:23:55 -68.124103 40.8582 BFGS: 133 16:23:55 -68.753412 39.0678 BFGS: 134 16:23:56 -69.388394 37.0185 BFGS: 135 16:23:56 -70.037158 34.7604 BFGS: 136 16:23:56 -70.711093 32.2511 BFGS: 137 16:23:56 -71.410346 29.5176 BFGS: 138 16:23:57 -72.137703 26.5726 BFGS: 139 16:23:57 -72.905738 23.4088 BFGS: 140 16:23:57 -73.705071 20.6561 BFGS: 141 16:23:58 -74.535513 22.6402 BFGS: 142 16:23:58 -75.390017 24.8203 BFGS: 143 16:23:58 -76.273910 27.0734 BFGS: 144 16:23:58 -77.171393 29.1924 BFGS: 145 16:23:58 -78.086588 31.0597 BFGS: 146 16:23:59 -79.009738 32.5872 BFGS: 147 16:23:59 -79.930163 33.5904 BFGS: 148 16:23:59 -80.841104 33.9091 BFGS: 149 16:24:00 -81.730211 33.4110 BFGS: 150 16:24:00 -82.572740 31.6595 BFGS: 151 16:24:00 -83.371823 28.3886 BFGS: 152 16:24:01 -84.201723 23.6402 BFGS: 153 16:24:01 -85.336659 19.3045 BFGS: 154 16:24:01 -86.677800 16.3570 BFGS: 155 16:24:02 -88.030006 14.1785 BFGS: 156 16:24:02 -89.377329 12.9672 BFGS: 157 16:24:03 -90.486159 13.2665 BFGS: 158 16:24:03 -91.458975 14.0757 BFGS: 159 16:24:03 -92.329976 14.8340 BFGS: 160 16:24:04 -93.146483 15.3358 BFGS: 161 16:24:04 -93.915201 15.5307 BFGS: 162 16:24:04 -94.651319 15.3618 BFGS: 163 16:24:05 -95.352840 14.8167 BFGS: 164 16:24:05 -96.027348 13.9074 BFGS: 165 16:24:05 -96.667768 12.6363 BFGS: 166 16:24:06 -97.278968 10.9560 BFGS: 167 16:24:06 -97.853058 9.0196 BFGS: 168 16:24:07 -98.393742 8.9385 BFGS: 169 16:24:07 -98.889301 11.9743 BFGS: 170 16:24:07 -99.343339 15.8277 BFGS: 171 16:24:08 -99.677576 19.1100 BFGS: 172 16:24:08 -99.919069 22.2770 BFGS: 173 16:24:08 -100.095582 24.0110 BFGS: 174 16:24:09 -100.246757 25.6240 BFGS: 175 16:24:09 -100.399065 25.1524 BFGS: 176 16:24:09 -100.574640 24.6941 BFGS: 177 16:24:10 -100.770494 23.0110 BFGS: 178 16:24:10 -100.982826 21.3585 BFGS: 179 16:24:11 -101.198908 19.2355 BFGS: 180 16:24:11 -101.394573 17.4609 BFGS: 181 16:24:11 -101.568046 15.6040 BFGS: 182 16:24:12 -101.718467 14.0378 BFGS: 183 16:24:12 -101.845610 12.5347 BFGS: 184 16:24:12 -101.950066 11.2451 BFGS: 185 16:24:13 -102.032925 10.0183 BFGS: 186 16:24:13 -102.096769 8.9872 BFGS: 187 16:24:14 -102.144881 8.1331 BFGS: 188 16:24:14 -102.183029 7.4843 BFGS: 189 16:24:14 -102.210454 7.0877 BFGS: 190 16:24:15 -102.245715 6.4771 BFGS: 191 16:24:15 -102.280361 5.9955 BFGS: 192 16:24:15 -102.371951 5.9418 BFGS: 193 16:24:15 -102.425208 5.2239 BFGS: 194 16:24:16 -102.510509 6.2792 BFGS: 195 16:24:16 -102.573338 5.9704 BFGS: 196 16:24:16 -102.734696 5.7750 BFGS: 197 16:24:16 -102.852658 5.4163 BFGS: 198 16:24:17 -102.961974 5.1379 BFGS: 199 16:24:17 -103.063717 5.6706 BFGS: 200 16:24:17 -103.155903 6.2154 BFGS: 201 16:24:17 -103.235552 6.8856 BFGS: 202 16:24:18 -103.286580 7.2001 BFGS: 203 16:24:18 -103.335278 8.2395 BFGS: 204 16:24:18 -103.361833 8.7039 BFGS: 205 16:24:18 -103.425600 8.7932 BFGS: 206 16:24:19 -103.490973 8.7427 BFGS: 207 16:24:19 -103.585016 8.5781 BFGS: 208 16:24:19 -103.724083 8.0987 BFGS: 209 16:24:20 -103.911005 7.4785 BFGS: 210 16:24:20 -104.147514 6.7126 BFGS: 211 16:24:21 -104.431940 5.8276 BFGS: 212 16:24:21 -104.761531 4.9253 BFGS: 213 16:24:22 -105.131169 3.9446 BFGS: 214 16:24:22 -105.532838 2.9222 BFGS: 215 16:24:22 -105.952095 1.8879 BFGS: 216 16:24:23 -106.357698 2.0326 BFGS: 217 16:24:23 -106.705201 1.8845 BFGS: 218 16:24:23 -106.928407 1.1452 BFGS: 219 16:24:24 -106.963640 1.3041 BFGS: 220 16:24:24 -106.974137 0.7661 BFGS: 221 16:24:24 -106.975142 0.5076 BFGS: 222 16:24:25 -106.975699 0.4394 BFGS: 223 16:24:25 -106.975774 0.4667 BFGS: 224 16:24:25 -106.975815 0.4588 BFGS: 225 16:24:26 -106.975830 0.4554 BFGS: 226 16:24:26 -106.975847 0.4476 BFGS: 227 16:24:26 -106.975855 0.4551 BFGS: 228 16:24:27 -106.975881 0.4641 BFGS: 229 16:24:27 -106.975920 0.4616 BFGS: 230 16:24:27 -106.976026 0.4443 BFGS: 231 16:24:28 -106.976267 0.4037 BFGS: 232 16:24:28 -106.976838 0.3179 BFGS: 233 16:24:28 -106.977954 0.1717 BFGS: 234 16:24:28 -106.979504 0.2686 BFGS: 235 16:24:29 -106.980638 0.2151 BFGS: 236 16:24:29 -106.980970 0.0658 BFGS: 237 16:24:29 -106.980998 0.0075 BFGS: 238 16:24:30 -106.980998 0.0007 BFGS: 239 16:24:30 -106.980998 0.0001 BFGS: 240 16:24:30 -106.980998 0.0000 BFGS: 241 16:24:30 -106.980998 0.0000 BFGS: 242 16:24:31 -106.980998 0.0000 BFGS: 243 16:24:31 -106.980998 0.0000 BFGS: 244 16:24:31 -106.980998 0.0000 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.