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 15:31:16 -3.154625 2.524666 BFGS: 1 15:31:16 -4.029430 3.212464 BFGS: 2 15:31:16 -5.522645 3.697945 BFGS: 3 15:31:16 -6.648691 0.459703 BFGS: 4 15:31:16 -6.638756 0.882254 BFGS: 5 15:31:17 -6.654629 0.113769 BFGS: 6 15:31:17 -6.655069 0.105919 BFGS: 7 15:31:17 -6.662815 0.357120 BFGS: 8 15:31:17 -6.672014 0.606007 BFGS: 9 15:31:17 -6.682066 0.774662 BFGS: 10 15:31:17 -6.692872 0.911191 BFGS: 11 15:31:17 -6.704213 1.034171 BFGS: 12 15:31:17 -6.715933 1.151996 BFGS: 13 15:31:17 -6.727935 1.268821 BFGS: 14 15:31:17 -6.740157 1.386838 BFGS: 15 15:31:17 -6.752557 1.507295 BFGS: 16 15:31:17 -6.765103 1.630961 BFGS: 17 15:31:17 -6.777771 1.758341 BFGS: 18 15:31:17 -6.790766 1.889623 BFGS: 19 15:31:17 -6.804174 2.024349 BFGS: 20 15:31:17 -6.817767 2.162600 BFGS: 21 15:31:17 -6.831536 2.304681 BFGS: 22 15:31:17 -6.845478 2.450819 BFGS: 23 15:31:17 -6.859596 2.601184 BFGS: 24 15:31:17 -6.873896 2.755899 BFGS: 25 15:31:17 -6.888391 2.915053 BFGS: 26 15:31:17 -6.903098 3.078709 BFGS: 27 15:31:17 -6.918040 3.246912 BFGS: 28 15:31:17 -6.933675 3.419560 BFGS: 29 15:31:17 -6.949115 3.601854 BFGS: 30 15:31:17 -6.964526 3.791631 BFGS: 31 15:31:18 -6.979930 3.988781 BFGS: 32 15:31:18 -6.995361 4.193152 BFGS: 33 15:31:18 -7.010869 4.404558 BFGS: 34 15:31:18 -7.026516 4.622783 BFGS: 35 15:31:18 -7.042377 4.847603 BFGS: 36 15:31:18 -7.058538 5.078808 BFGS: 37 15:31:18 -7.075148 5.317572 BFGS: 38 15:31:18 -7.092467 5.561502 BFGS: 39 15:31:18 -7.109910 5.820258 BFGS: 40 15:31:18 -7.127645 6.088971 BFGS: 41 15:31:18 -7.145725 6.366533 BFGS: 42 15:31:18 -7.164227 6.653071 BFGS: 43 15:31:18 -7.183221 6.948817 BFGS: 44 15:31:18 -7.202763 7.254144 BFGS: 45 15:31:18 -7.222888 7.569595 BFGS: 46 15:31:18 -7.243604 7.895912 BFGS: 47 15:31:18 -7.265437 8.234649 BFGS: 48 15:31:18 -7.289084 8.578561 BFGS: 49 15:31:18 -7.312043 8.943714 BFGS: 50 15:31:18 -7.334937 9.328193 BFGS: 51 15:31:18 -7.357777 9.735635 BFGS: 52 15:31:18 -7.388564 10.129433 BFGS: 53 15:31:18 -7.421859 10.537557 BFGS: 54 15:31:18 -7.458209 10.955155 BFGS: 55 15:31:18 -7.496400 11.388877 BFGS: 56 15:31:18 -7.536053 11.841575 BFGS: 57 15:31:18 -7.577240 12.316523 BFGS: 58 15:31:19 -7.620734 12.808985 BFGS: 59 15:31:19 -7.674907 13.270298 BFGS: 60 15:31:19 -7.770410 13.538776 BFGS: 61 15:31:19 -8.010744 13.126415 BFGS: 62 15:31:19 -8.390577 12.226549 BFGS: 63 15:31:19 -8.955798 10.568228 BFGS: 64 15:31:19 -9.591407 8.576086 BFGS: 65 15:31:19 -10.233083 6.396115 BFGS: 66 15:31:19 -10.691901 5.167095 BFGS: 67 15:31:19 -11.088119 4.350251 BFGS: 68 15:31:19 -11.467229 3.695742 BFGS: 69 15:31:19 -11.843550 3.114660 BFGS: 70 15:31:20 -12.222497 3.030032 BFGS: 71 15:31:20 -12.601428 3.233087 BFGS: 72 15:31:20 -12.965198 3.458355 BFGS: 73 15:31:20 -13.307101 3.681904 BFGS: 74 15:31:20 -13.653807 4.338424 BFGS: 75 15:31:20 -13.984389 5.072071 BFGS: 76 15:31:20 -14.482545 5.174325 BFGS: 77 15:31:20 -15.030292 5.187577 BFGS: 78 15:31:20 -15.616829 5.154543 BFGS: 79 15:31:21 -16.157303 5.464633 BFGS: 80 15:31:21 -16.710208 5.805453 BFGS: 81 15:31:21 -17.267406 6.170995 BFGS: 82 15:31:21 -17.827659 6.562088 BFGS: 83 15:31:22 -18.391581 6.980290 BFGS: 84 15:31:22 -18.959906 7.427616 BFGS: 85 15:31:22 -19.535142 7.923044 BFGS: 86 15:31:23 -20.114725 8.448241 BFGS: 87 15:31:23 -20.680513 9.072819 BFGS: 88 15:31:23 -21.230035 10.413083 BFGS: 89 15:31:23 -21.763570 11.802481 BFGS: 90 15:31:24 -22.283964 13.244175 BFGS: 91 15:31:24 -22.793305 14.738045 BFGS: 92 15:31:24 -23.294482 16.283402 BFGS: 93 15:31:24 -23.793098 17.898973 BFGS: 94 15:31:24 -24.289792 19.587013 BFGS: 95 15:31:24 -24.784283 21.346769 BFGS: 96 15:31:24 -25.277384 23.178395 BFGS: 97 15:31:24 -25.766234 25.078412 BFGS: 98 15:31:25 -26.251423 27.407403 BFGS: 99 15:31:25 -26.732075 30.926836 BFGS: 100 15:31:25 -27.205325 34.748961 BFGS: 101 15:31:25 -27.672748 38.859491 BFGS: 102 15:31:26 -28.131822 43.389525 BFGS: 103 15:31:26 -28.584415 48.326932 BFGS: 104 15:31:26 -29.031444 53.796415 BFGS: 105 15:31:26 -29.435363 59.300786 BFGS: 106 15:31:27 -29.794064 64.618954 BFGS: 107 15:31:27 -30.120822 69.664294 BFGS: 108 15:31:27 -30.427190 74.454445 BFGS: 109 15:31:28 -30.724240 79.047408 BFGS: 110 15:31:28 -31.018107 83.543143 BFGS: 111 15:31:28 -31.311852 88.055758 BFGS: 112 15:31:28 -31.606799 92.596726 BFGS: 113 15:31:29 -31.901978 97.274645 BFGS: 114 15:31:29 -32.198034 102.048150 BFGS: 115 15:31:29 -32.492404 106.925947 BFGS: 116 15:31:29 -32.785410 111.874278 BFGS: 117 15:31:30 -33.074643 116.831435 BFGS: 118 15:31:30 -33.355186 121.791146 BFGS: 119 15:31:30 -33.626118 126.597853 BFGS: 120 15:31:31 -33.896032 131.110149 BFGS: 121 15:31:31 -34.177076 135.163448 BFGS: 122 15:31:31 -34.466780 138.681594 BFGS: 123 15:31:31 -34.764244 141.809354 BFGS: 124 15:31:31 -35.062172 144.772687 BFGS: 125 15:31:31 -35.360561 147.635166 BFGS: 126 15:31:32 -35.660412 150.443487 BFGS: 127 15:31:32 -35.963408 153.209473 BFGS: 128 15:31:32 -36.267099 156.023644 BFGS: 129 15:31:32 -36.576307 159.062624 BFGS: 130 15:31:32 -36.897543 162.470731 BFGS: 131 15:31:32 -37.240086 166.284228 BFGS: 132 15:31:33 -37.635655 170.028419 BFGS: 133 15:31:33 -38.154676 172.888329 BFGS: 134 15:31:33 -38.873328 174.707302 BFGS: 135 15:31:33 -39.855338 174.942497 BFGS: 136 15:31:33 -41.084999 173.527696 BFGS: 137 15:31:34 -42.495329 170.483968 BFGS: 138 15:31:34 -44.097421 166.257611 BFGS: 139 15:31:34 -45.687935 165.781092 BFGS: 140 15:31:34 -47.231317 165.713404 BFGS: 141 15:31:35 -48.675989 164.838462 BFGS: 142 15:31:35 -51.230267 158.318364 BFGS: 143 15:31:35 -53.636532 151.039821 BFGS: 144 15:31:35 -55.809396 143.121839 BFGS: 145 15:31:35 -58.356565 136.214503 BFGS: 146 15:31:36 -60.966155 129.174246 BFGS: 147 15:31:36 -63.630031 122.083736 BFGS: 148 15:31:36 -66.341507 114.940898 BFGS: 149 15:31:36 -69.087876 107.726268 BFGS: 150 15:31:37 -71.861081 100.489159 BFGS: 151 15:31:37 -74.574398 93.375168 BFGS: 152 15:31:37 -77.176418 86.532300 BFGS: 153 15:31:37 -79.671582 79.958916 BFGS: 154 15:31:38 -82.064293 73.556130 BFGS: 155 15:31:38 -84.342740 67.348017 BFGS: 156 15:31:38 -86.505147 61.289113 BFGS: 157 15:31:38 -88.544048 55.350071 BFGS: 158 15:31:38 -90.448244 49.486597 BFGS: 159 15:31:39 -92.209989 43.623377 BFGS: 160 15:31:39 -93.805719 37.721314 BFGS: 161 15:31:39 -95.214503 33.282588 BFGS: 162 15:31:39 -96.387047 28.946739 BFGS: 163 15:31:39 -97.253737 24.597333 BFGS: 164 15:31:40 -97.880363 20.305977 BFGS: 165 15:31:40 -98.335586 16.270322 BFGS: 166 15:31:40 -98.670989 12.419426 BFGS: 167 15:31:40 -98.922930 10.263238 BFGS: 168 15:31:40 -99.109617 8.406917 BFGS: 169 15:31:41 -99.243527 6.773658 BFGS: 170 15:31:41 -99.333474 5.360434 BFGS: 171 15:31:41 -99.384511 6.028441 BFGS: 172 15:31:41 -99.435180 6.887734 BFGS: 173 15:31:41 -99.551824 8.041865 BFGS: 174 15:31:41 -99.714383 8.664891 BFGS: 175 15:31:42 -99.904242 8.859154 BFGS: 176 15:31:42 -100.112514 8.970559 BFGS: 177 15:31:42 -100.362306 10.406555 BFGS: 178 15:31:42 -100.667270 12.271279 BFGS: 179 15:31:42 -101.029612 13.863567 BFGS: 180 15:31:42 -101.454133 15.228081 BFGS: 181 15:31:43 -101.935392 16.216676 BFGS: 182 15:31:43 -102.479268 16.734303 BFGS: 183 15:31:43 -103.075589 16.536955 BFGS: 184 15:31:43 -103.701611 15.380046 BFGS: 185 15:31:43 -104.304307 12.561299 BFGS: 186 15:31:44 -104.722003 6.100238 BFGS: 187 15:31:44 -104.773066 3.590212 BFGS: 188 15:31:44 -104.788217 3.282014 BFGS: 189 15:31:44 -104.798780 3.019494 BFGS: 190 15:31:45 -104.804262 2.882894 BFGS: 191 15:31:45 -104.809619 2.779984 BFGS: 192 15:31:45 -104.812804 2.903082 BFGS: 193 15:31:45 -104.816104 3.047153 BFGS: 194 15:31:45 -104.821290 3.178489 BFGS: 195 15:31:46 -104.831787 3.885040 BFGS: 196 15:31:46 -104.850335 4.440965 BFGS: 197 15:31:46 -104.874507 4.879862 BFGS: 198 15:31:46 -104.895333 4.644345 BFGS: 199 15:31:47 -104.908785 3.870161 BFGS: 200 15:31:47 -104.911700 3.833640 BFGS: 201 15:31:47 -104.912822 3.898490 BFGS: 202 15:31:47 -104.914116 3.955112 BFGS: 203 15:31:47 -104.919412 4.131031 BFGS: 204 15:31:48 -104.930492 4.450820 BFGS: 205 15:31:48 -104.957843 4.972611 BFGS: 206 15:31:48 -105.036657 6.070688 BFGS: 207 15:31:48 -105.167916 7.140755 BFGS: 208 15:31:49 -105.330093 7.625536 BFGS: 209 15:31:49 -105.542256 7.557726 BFGS: 210 15:31:49 -105.805083 7.069245 BFGS: 211 15:31:49 -106.128955 6.155008 BFGS: 212 15:31:50 -106.469840 5.000185 BFGS: 213 15:31:50 -106.742368 3.467684 BFGS: 214 15:31:50 -106.891017 1.902659 BFGS: 215 15:31:50 -106.942164 1.040723 BFGS: 216 15:31:50 -106.952230 0.360265 BFGS: 217 15:31:51 -106.953018 0.183969 BFGS: 218 15:31:51 -106.953126 0.086738 BFGS: 219 15:31:51 -106.953150 0.014869 BFGS: 220 15:31:51 -106.953151 0.001596 BFGS: 221 15:31:51 -106.953151 0.000741 BFGS: 222 15:31:52 -106.953151 0.000048 BFGS: 223 15:31:52 -106.953151 0.000008 BFGS: 224 15:31:52 -106.953151 0.000000 BFGS: 225 15:31:52 -106.953151 0.000000 BFGS: 226 15:31:52 -106.953151 0.000000 BFGS: 227 15:31:53 -106.953151 0.000000 BFGS: 228 15:31:53 -106.953151 0.000000 Minimization converged after 228 steps. Maximum force component: 5.64064526072897e-09 eV/Angstrom Maximum stress component: 1.054541398770431e-09 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['F', 'F', 'F', 'F', 'F', 'F', 'F', 'F'] basis = [[7.50000000e-01 5.00000000e-01 1.25000000e-01] [2.50000000e-01 5.00000000e-01 3.75000000e-01] [2.50000000e-01 3.06092929e-11 1.25000000e-01] [7.50000000e-01 3.06092929e-11 3.75000000e-01] [2.50000000e-01 5.00000000e-01 8.75000000e-01] [7.50000000e-01 5.00000000e-01 6.25000000e-01] [7.50000000e-01 1.00000000e+00 8.75000000e-01] [2.50000000e-01 1.00000000e+00 6.25000000e-01]] cellpar = Cell([[1.78421766680186, -5.3290789502986746e-17, -0.7095929735751065], [-5.069385400748539e-18, 1.1085959394293186, -4.2888776253596535e-18], [0.14854289822560957, 3.60133076869817e-17, 3.8374150791799213]]) forces = [[-5.64064526e-09 -4.20088094e-09 4.14065803e-10] [ 5.64064526e-09 -4.20088094e-09 -4.14065803e-10] [-5.64064526e-09 -4.20088094e-09 4.14065803e-10] [ 5.64064526e-09 -4.20088094e-09 -4.14065803e-10] [ 5.64064526e-09 4.20088094e-09 -4.14065803e-10] [-5.64064526e-09 4.20088094e-09 4.14065803e-10] [ 5.64064526e-09 4.20088094e-09 -4.14065803e-10] [-5.64064526e-09 4.20088094e-09 4.14065803e-10]] stress = [ 1.05454140e-09 3.53984431e-10 -8.33831557e-10 3.89934951e-25 7.70740088e-10 -4.23729369e-25] energy per atom = -13.369143896950805 =============================================== 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_cF4_225_a. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.