element(s): ['H', 'Si'] AFLOW prototype label: A8B_oP18_31_6ab_a Parameter names: ['a', 'b/a', 'c/a', 'y1', 'z1', 'y2', 'z2', 'y3', 'z3', 'y4', 'z4', 'y5', 'z5', 'y6', 'z6', 'y7', 'z7', 'x8', 'y8', 'z8'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.9992', '0.99893983', '1.3804609', '0.50875063', '0.48279178', '0.99671733', '0.48267676', '0.70982599', '0.80827193', '0.77850883', '0.90502842', '0.23691888', '0.15760525', '0.29318137', '0.05648491', '0.75249436', '0.35836124', '0.2433231', '0.75295991', '0.23368985'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'Si'] representative atom coordinates = [[0. 0.50875063 0.48279178] [0. 0.99671733 0.48267676] [0. 0.70982599 0.80827193] [0. 0.77850883 0.90502842] [0. 0.23691888 0.15760525] [0. 0.29318137 0.05648491] [0.2433231 0.75295991 0.23368985] [0. 0.75249436 0.35836124]] spacegroup = 31 cell = [[4.9992, 0, 0], [0, 4.9939, 0], [0, 0, 6.9012]] ========================================= Step Time Energy fmax BFGS: 0 15:59:02 -40.739878 15.436404 BFGS: 1 15:59:02 -48.704923 16.030247 BFGS: 2 15:59:02 -32.047252 206.266644 BFGS: 3 15:59:02 -45.486613 114.478122 BFGS: 4 15:59:02 -48.880164 18.370951 BFGS: 5 15:59:02 -49.722512 15.627871 BFGS: 6 15:59:02 -48.653250 66.153799 BFGS: 7 15:59:02 -50.556685 9.107239 BFGS: 8 15:59:02 -50.805560 4.365743 BFGS: 9 15:59:02 -50.685166 11.706573 BFGS: 10 15:59:02 -50.955728 2.962733 BFGS: 11 15:59:02 -50.965494 1.759710 BFGS: 12 15:59:02 -50.985854 1.336902 BFGS: 13 15:59:02 -51.006935 1.668563 BFGS: 14 15:59:02 -51.021282 1.087990 BFGS: 15 15:59:02 -51.059141 2.317932 BFGS: 16 15:59:02 -51.094142 2.910818 BFGS: 17 15:59:02 -51.132043 3.930296 BFGS: 18 15:59:02 -51.172586 4.696312 BFGS: 19 15:59:02 -51.215145 5.316400 BFGS: 20 15:59:02 -51.259564 5.853925 BFGS: 21 15:59:02 -51.307440 6.308600 BFGS: 22 15:59:02 -51.358533 6.680272 BFGS: 23 15:59:02 -51.413811 6.974052 BFGS: 24 15:59:02 -51.473607 7.187520 BFGS: 25 15:59:02 -51.537514 7.336918 BFGS: 26 15:59:02 -51.605421 7.430651 BFGS: 27 15:59:02 -51.677170 7.476379 BFGS: 28 15:59:02 -51.752658 7.480560 BFGS: 29 15:59:02 -51.831756 7.447843 BFGS: 30 15:59:02 -51.914242 7.384579 BFGS: 31 15:59:03 -52.000013 7.293706 BFGS: 32 15:59:03 -52.089003 7.178403 BFGS: 33 15:59:03 -52.181169 7.041200 BFGS: 34 15:59:03 -52.276499 6.884187 BFGS: 35 15:59:03 -52.375006 6.709100 BFGS: 36 15:59:03 -52.476730 6.517381 BFGS: 37 15:59:03 -52.582157 6.310288 BFGS: 38 15:59:03 -52.691064 6.085744 BFGS: 39 15:59:03 -52.803294 5.847017 BFGS: 40 15:59:03 -52.919537 5.582117 BFGS: 41 15:59:03 -53.039990 5.313232 BFGS: 42 15:59:03 -53.166350 5.035754 BFGS: 43 15:59:03 -53.297583 4.741797 BFGS: 44 15:59:03 -53.433643 4.435391 BFGS: 45 15:59:03 -53.575170 4.121773 BFGS: 46 15:59:03 -53.723217 3.803748 BFGS: 47 15:59:03 -53.878743 3.488004 BFGS: 48 15:59:03 -54.042860 3.171169 BFGS: 49 15:59:03 -54.218083 2.857530 BFGS: 50 15:59:03 -54.406876 2.556093 BFGS: 51 15:59:03 -54.612938 2.275346 BFGS: 52 15:59:03 -54.841754 2.032207 BFGS: 53 15:59:03 -55.101850 1.850928 BFGS: 54 15:59:03 -55.408410 1.772068 BFGS: 55 15:59:03 -55.785828 1.866438 BFGS: 56 15:59:03 -56.277298 2.156305 BFGS: 57 15:59:03 -56.965339 2.690137 BFGS: 58 15:59:03 -57.870339 3.427681 BFGS: 59 15:59:03 -58.967533 4.319392 BFGS: 60 15:59:03 -60.304109 5.238958 BFGS: 61 15:59:04 -61.884647 5.800204 BFGS: 62 15:59:04 -63.584496 5.850428 BFGS: 63 15:59:04 -64.825947 3.875482 BFGS: 64 15:59:04 -65.206030 17.768237 BFGS: 65 15:59:04 -65.724773 16.941419 BFGS: 66 15:59:04 -66.222629 16.408341 BFGS: 67 15:59:04 -66.709293 14.984382 BFGS: 68 15:59:04 -67.163044 12.982408 BFGS: 69 15:59:04 -67.563417 10.664984 BFGS: 70 15:59:04 -67.912386 9.650269 BFGS: 71 15:59:04 -68.224724 11.194728 BFGS: 72 15:59:04 -68.518819 12.296309 BFGS: 73 15:59:04 -68.803718 12.984506 BFGS: 74 15:59:04 -69.085372 13.415114 BFGS: 75 15:59:05 -69.366051 13.698850 BFGS: 76 15:59:05 -69.645799 13.767096 BFGS: 77 15:59:05 -69.926146 13.778190 BFGS: 78 15:59:05 -70.206247 13.640208 BFGS: 79 15:59:05 -70.485907 13.462056 BFGS: 80 15:59:05 -70.764295 13.186272 BFGS: 81 15:59:06 -71.041415 12.883971 BFGS: 82 15:59:06 -71.315680 12.595298 BFGS: 83 15:59:06 -71.587558 12.273369 BFGS: 84 15:59:06 -71.856758 11.933113 BFGS: 85 15:59:06 -72.124129 12.030990 BFGS: 86 15:59:06 -72.389878 12.283280 BFGS: 87 15:59:07 -72.654985 12.527007 BFGS: 88 15:59:07 -72.920493 12.864004 BFGS: 89 15:59:07 -73.185919 13.168016 BFGS: 90 15:59:07 -73.457492 13.458685 BFGS: 91 15:59:07 -73.732185 13.684158 BFGS: 92 15:59:08 -74.023750 13.929477 BFGS: 93 15:59:08 -74.310902 13.958564 BFGS: 94 15:59:08 -74.601658 13.995752 BFGS: 95 15:59:08 -74.938024 14.147271 BFGS: 96 15:59:08 -75.293897 14.234140 BFGS: 97 15:59:09 -75.683265 14.356807 BFGS: 98 15:59:09 -76.097828 14.402814 BFGS: 99 15:59:09 -76.564356 14.541715 BFGS: 100 15:59:09 -77.067761 14.632131 BFGS: 101 15:59:10 -77.634603 14.835379 BFGS: 102 15:59:10 -78.184306 15.168565 BFGS: 103 15:59:10 -78.866453 15.216194 BFGS: 104 15:59:10 -79.618728 15.270537 BFGS: 105 15:59:10 -80.430609 15.329352 BFGS: 106 15:59:11 -81.256845 15.385954 BFGS: 107 15:59:11 -82.013921 15.417435 BFGS: 108 15:59:11 -82.640451 15.397786 BFGS: 109 15:59:11 -83.155405 15.327478 BFGS: 110 15:59:11 -83.607966 15.225623 BFGS: 111 15:59:12 -84.031457 15.109866 BFGS: 112 15:59:12 -84.443457 14.991147 BFGS: 113 15:59:12 -84.852402 14.874582 BFGS: 114 15:59:12 -85.262639 14.763451 BFGS: 115 15:59:13 -85.675170 14.657090 BFGS: 116 15:59:13 -86.089386 14.554585 BFGS: 117 15:59:13 -86.504966 14.454906 BFGS: 118 15:59:13 -86.922002 14.357434 BFGS: 119 15:59:13 -87.341866 14.262743 BFGS: 120 15:59:13 -87.773401 14.190537 BFGS: 121 15:59:14 -88.227720 14.125776 BFGS: 122 15:59:14 -88.700236 14.067723 BFGS: 123 15:59:14 -89.188097 14.010852 BFGS: 124 15:59:14 -89.695915 13.952830 BFGS: 125 15:59:14 -90.229303 13.891599 BFGS: 126 15:59:14 -90.793218 13.827232 BFGS: 127 15:59:15 -91.394523 13.761318 BFGS: 128 15:59:15 -92.038930 13.690155 BFGS: 129 15:59:15 -92.734959 13.616952 BFGS: 130 15:59:16 -93.492251 13.545104 BFGS: 131 15:59:16 -94.326043 13.553551 BFGS: 132 15:59:16 -95.257082 13.430847 BFGS: 133 15:59:16 -96.318441 13.331109 BFGS: 134 15:59:16 -97.560282 13.267952 BFGS: 135 15:59:17 -99.068042 13.204302 BFGS: 136 15:59:17 -100.968452 13.137263 BFGS: 137 15:59:17 -103.409734 13.082525 BFGS: 138 15:59:17 -106.469768 13.035849 BFGS: 139 15:59:18 -108.377962 12.979200 BFGS: 140 15:59:18 -109.738164 12.950842 BFGS: 141 15:59:18 -111.067911 13.624964 BFGS: 142 15:59:18 -112.143449 18.146737 BFGS: 143 15:59:19 -113.659517 13.298823 BFGS: 144 15:59:19 -114.766688 13.575139 BFGS: 145 15:59:19 -115.880906 14.321318 BFGS: 146 15:59:20 -116.990675 15.113727 BFGS: 147 15:59:20 -118.085911 15.975329 BFGS: 148 15:59:20 -119.141059 16.949802 BFGS: 149 15:59:21 -120.122054 18.105371 BFGS: 150 15:59:21 -121.232064 19.146742 BFGS: 151 15:59:21 -122.329075 20.159359 BFGS: 152 15:59:22 -123.456245 21.059648 BFGS: 153 15:59:22 -124.595672 21.901327 BFGS: 154 15:59:22 -125.744146 22.720214 BFGS: 155 15:59:23 -126.897870 23.530335 BFGS: 156 15:59:23 -128.057834 24.338058 BFGS: 157 15:59:24 -129.222190 25.152374 BFGS: 158 15:59:24 -130.390302 25.973539 BFGS: 159 15:59:25 -131.560294 26.800985 BFGS: 160 15:59:25 -132.729491 27.632971 BFGS: 161 15:59:25 -133.902943 28.453339 BFGS: 162 15:59:25 -135.075684 29.252524 BFGS: 163 15:59:26 -136.249573 30.015815 BFGS: 164 15:59:26 -137.420838 30.734786 BFGS: 165 15:59:26 -138.592144 31.395290 BFGS: 166 15:59:27 -139.763382 31.977160 BFGS: 167 15:59:27 -140.935729 32.475070 BFGS: 168 15:59:27 -142.109127 35.763872 BFGS: 169 15:59:27 -143.295599 41.117996 BFGS: 170 15:59:28 -144.516843 47.227194 BFGS: 171 15:59:28 -145.830789 54.273095 BFGS: 172 15:59:28 -147.345830 62.418316 BFGS: 173 15:59:29 -149.072142 70.441421 BFGS: 174 15:59:29 -150.565959 78.072032 BFGS: 175 15:59:29 -152.111898 82.970164 BFGS: 176 15:59:29 -153.355246 84.644971 BFGS: 177 15:59:30 -154.370079 85.496000 BFGS: 178 15:59:30 -155.335581 86.255814 BFGS: 179 15:59:30 -156.297840 87.098918 BFGS: 180 15:59:31 -157.265666 87.849415 BFGS: 181 15:59:31 -158.246882 88.624028 BFGS: 182 15:59:31 -159.241597 89.266052 BFGS: 183 15:59:31 -160.253918 89.940264 BFGS: 184 15:59:32 -161.271647 90.925259 BFGS: 185 15:59:32 -162.296273 92.454903 BFGS: 186 15:59:32 -163.326842 94.042280 BFGS: 187 15:59:32 -164.366037 95.659008 BFGS: 188 15:59:33 -165.409053 97.389233 BFGS: 189 15:59:33 -166.466586 99.181495 BFGS: 190 15:59:33 -167.524124 101.163994 BFGS: 191 15:59:33 -168.581119 103.338447 BFGS: 192 15:59:34 -169.636932 105.759844 BFGS: 193 15:59:34 -170.695172 108.454834 BFGS: 194 15:59:34 -171.764583 111.427162 BFGS: 195 15:59:35 -172.851824 114.751719 BFGS: 196 15:59:35 -173.874868 118.132118 BFGS: 197 15:59:35 -174.840333 121.511737 BFGS: 198 15:59:36 -175.758760 124.913354 BFGS: 199 15:59:36 -176.633410 128.329197 BFGS: 200 15:59:36 -177.481410 131.751372 BFGS: 201 15:59:37 -178.307271 135.191004 BFGS: 202 15:59:37 -179.116995 138.609535 BFGS: 203 15:59:37 -179.922196 141.992383 BFGS: 204 15:59:38 -180.720946 145.325161 BFGS: 205 15:59:38 -181.520694 148.548913 BFGS: 206 15:59:39 -182.324150 151.632233 BFGS: 207 15:59:39 -183.125462 154.556348 BFGS: 208 15:59:39 -183.925532 157.506809 BFGS: 209 15:59:40 -184.721257 160.510689 BFGS: 210 15:59:40 -185.513779 163.253098 BFGS: 211 15:59:41 -186.297182 165.754552 BFGS: 212 15:59:41 -187.069745 168.004163 BFGS: 213 15:59:42 -187.835682 170.024533 BFGS: 214 15:59:42 -188.595163 171.827302 BFGS: 215 15:59:43 -189.342369 173.399741 BFGS: 216 15:59:43 -190.082397 174.775266 BFGS: 217 15:59:43 -190.815399 175.957640 BFGS: 218 15:59:44 -191.538465 176.938886 BFGS: 219 15:59:44 -192.260884 177.745582 BFGS: 220 15:59:45 -192.974614 178.358441 BFGS: 221 15:59:45 -193.685869 178.794787 BFGS: 222 15:59:46 -194.396278 179.061182 BFGS: 223 15:59:47 -195.112262 179.168193 BFGS: 224 15:59:47 -195.833322 179.110519 BFGS: 225 15:59:48 -196.551153 178.824886 BFGS: 226 15:59:48 -197.282080 178.380066 BFGS: 227 15:59:49 -198.027214 178.273716 BFGS: 228 15:59:50 -198.780438 178.004802 BFGS: 229 15:59:51 -199.542406 177.555087 BFGS: 230 15:59:51 -200.323721 176.916074 BFGS: 231 15:59:51 -201.117696 176.050419 BFGS: 232 15:59:52 -201.924361 174.943100 BFGS: 233 15:59:53 -202.744325 173.581582 BFGS: 234 15:59:53 -203.588318 172.033486 BFGS: 235 15:59:54 -204.458623 170.246588 BFGS: 236 15:59:54 -205.368325 168.241090 BFGS: 237 15:59:55 -206.325070 165.960292 BFGS: 238 15:59:55 -207.318923 163.258002 BFGS: 239 15:59:56 -208.326245 160.162823 BFGS: 240 15:59:57 -209.361665 157.199214 BFGS: 241 15:59:57 -210.427163 154.460612 BFGS: 242 15:59:57 -211.445704 151.435355 BFGS: 243 15:59:58 -212.349345 147.985974 BFGS: 244 15:59:58 -213.466543 145.881347 BFGS: 245 15:59:58 -214.581595 143.392011 BFGS: 246 15:59:59 -215.670707 142.526623 BFGS: 247 15:59:59 -216.749945 142.009365 BFGS: 248 16:00:00 -217.787951 141.875570 BFGS: 249 16:00:00 -218.813917 141.854937 BFGS: 250 16:00:01 -219.782318 142.432753 BFGS: 251 16:00:01 -220.768680 142.866699 BFGS: 252 16:00:02 -221.702554 143.881210 BFGS: 253 16:00:02 -222.640909 144.877605 BFGS: 254 16:00:02 -223.597115 145.647580 BFGS: 255 16:00:02 -224.543745 146.013052 BFGS: 256 16:00:03 -225.470505 145.796251 BFGS: 257 16:00:03 -226.386127 145.032438 BFGS: 258 16:00:03 -227.312659 143.809780 BFGS: 259 16:00:04 -228.278847 142.251525 BFGS: 260 16:00:04 -229.300356 140.385738 BFGS: 261 16:00:05 -230.390741 138.225663 BFGS: 262 16:00:05 -231.562231 135.743395 BFGS: 263 16:00:06 -232.831328 132.836449 BFGS: 264 16:00:06 -234.214562 129.424383 BFGS: 265 16:00:06 -235.738680 125.344963 BFGS: 266 16:00:07 -237.429093 120.464508 BFGS: 267 16:00:07 -239.335268 114.455713 BFGS: 268 16:00:07 -241.496811 107.305948 BFGS: 269 16:00:08 -244.048702 98.092521 BFGS: 270 16:00:08 -247.036832 87.809812 BFGS: 271 16:00:09 -250.867423 79.783234 BFGS: 272 16:00:09 -254.558237 77.146539 BFGS: 273 16:00:10 -258.673607 73.192471 BFGS: 274 16:00:10 -262.955212 69.046962 BFGS: 275 16:00:11 -268.036781 64.526289 BFGS: 276 16:00:11 -273.532771 58.079781 BFGS: 277 16:00:12 -279.376838 53.768467 BFGS: 278 16:00:12 -285.486593 47.558341 BFGS: 279 16:00:12 -291.437321 42.579042 BFGS: 280 16:00:13 -297.637359 38.958657 BFGS: 281 16:00:13 -303.454709 39.810578 BFGS: 282 16:00:13 -309.180910 39.392067 BFGS: 283 16:00:13 -313.890798 38.599450 BFGS: 284 16:00:14 -318.279232 32.406164 BFGS: 285 16:00:14 -322.205036 24.128601 BFGS: 286 16:00:15 -324.516909 21.105993 BFGS: 287 16:00:15 -326.878308 18.872084 BFGS: 288 16:00:15 -329.048989 17.345975 BFGS: 289 16:00:15 -330.983326 16.491445 BFGS: 290 16:00:16 -332.890728 15.186596 BFGS: 291 16:00:16 -334.805000 17.716402 BFGS: 292 16:00:17 -337.190701 19.248934 BFGS: 293 16:00:17 -339.728993 21.344921 BFGS: 294 16:00:17 -342.072570 23.666408 BFGS: 295 16:00:18 -344.045061 26.060966 BFGS: 296 16:00:18 -345.833423 28.338605 BFGS: 297 16:00:18 -347.650099 30.437963 BFGS: 298 16:00:19 -349.531986 32.401176 BFGS: 299 16:00:19 -351.480956 33.496032 BFGS: 300 16:00:19 -353.723155 33.589461 BFGS: 301 16:00:20 -356.061469 31.400077 BFGS: 302 16:00:20 -358.392218 28.280212 BFGS: 303 16:00:20 -360.412933 23.889803 BFGS: 304 16:00:21 -362.176372 20.659902 BFGS: 305 16:00:21 -363.498661 19.865264 BFGS: 306 16:00:22 -364.539548 22.528344 BFGS: 307 16:00:22 -365.613235 25.323447 BFGS: 308 16:00:22 -366.788438 27.326688 BFGS: 309 16:00:23 -368.111357 28.896857 BFGS: 310 16:00:23 -369.571234 30.208466 BFGS: 311 16:00:24 -371.177233 31.335931 BFGS: 312 16:00:24 -372.929619 33.103649 BFGS: 313 16:00:25 -374.820461 34.896066 BFGS: 314 16:00:25 -376.840975 36.160494 BFGS: 315 16:00:25 -378.975452 36.774156 BFGS: 316 16:00:26 -381.193185 36.575463 BFGS: 317 16:00:26 -383.431662 35.334048 BFGS: 318 16:00:27 -385.856392 34.638156 BFGS: 319 16:00:27 -389.602235 36.071476 BFGS: 320 16:00:27 -393.484626 37.325700 BFGS: 321 16:00:28 -397.114615 36.180050 BFGS: 322 16:00:28 -398.108966 34.141528 BFGS: 323 16:00:28 -398.653828 30.151489 BFGS: 324 16:00:29 -399.343542 29.439185 BFGS: 325 16:00:29 -400.578629 27.291366 BFGS: 326 16:00:29 -402.449480 23.474684 BFGS: 327 16:00:30 -404.204251 21.577675 BFGS: 328 16:00:30 -405.784291 19.586269 BFGS: 329 16:00:30 -407.447863 22.449573 BFGS: 330 16:00:31 -408.787933 23.660305 BFGS: 331 16:00:31 -410.066807 21.898421 BFGS: 332 16:00:32 -411.433404 18.581910 BFGS: 333 16:00:32 -412.381824 16.289260 BFGS: 334 16:00:32 -413.444246 13.678057 BFGS: 335 16:00:33 -413.874235 14.642508 BFGS: 336 16:00:33 -414.458823 14.331525 BFGS: 337 16:00:34 -414.912448 15.193688 BFGS: 338 16:00:34 -415.206701 13.310273 BFGS: 339 16:00:34 -415.377004 11.567844 BFGS: 340 16:00:35 -415.518914 10.065241 BFGS: 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5.907831 BFGS: 737 16:02:39 -471.667699 5.840346 BFGS: 738 16:02:39 -471.707311 5.811472 BFGS: 739 16:02:39 -471.746641 5.782731 BFGS: 740 16:02:40 -471.785693 5.754848 BFGS: 741 16:02:40 -471.824563 5.727757 BFGS: 742 16:02:40 -471.863103 5.699086 BFGS: 743 16:02:40 -471.901371 5.671437 BFGS: 744 16:02:40 -471.939345 5.643473 BFGS: 745 16:02:41 -471.977059 5.616121 BFGS: 746 16:02:41 -472.014489 5.588587 BFGS: 747 16:02:41 -472.051666 5.561674 BFGS: 748 16:02:41 -472.088567 5.534611 BFGS: 749 16:02:42 -472.125224 5.508209 BFGS: 750 16:02:42 -472.161610 5.484604 BFGS: 751 16:02:42 -472.197775 5.456241 BFGS: 752 16:02:42 -472.233661 5.430788 BFGS: 753 16:02:43 -472.269239 5.403607 BFGS: 754 16:02:43 -472.304610 5.377844 BFGS: 755 16:02:43 -472.339750 5.352892 BFGS: 756 16:02:43 -472.374659 5.327913 BFGS: 757 16:02:44 -472.409351 5.353219 BFGS: 758 16:02:44 -472.443799 5.377709 BFGS: 759 16:02:44 -472.478031 5.404608 BFGS: 760 16:02:44 -472.512033 5.430125 BFGS: 761 16:02:45 -472.545833 5.458243 BFGS: 762 16:02:45 -472.579405 5.484975 BFGS: 763 16:02:45 -472.612785 5.514376 BFGS: 764 16:02:45 -472.645938 5.542226 BFGS: 765 16:02:46 -472.678914 5.572988 BFGS: 766 16:02:46 -472.711661 5.601835 BFGS: 767 16:02:46 -472.744246 5.634033 BFGS: 768 16:02:46 -472.776601 5.663731 BFGS: 769 16:02:47 -472.808812 5.697443 BFGS: 770 16:02:47 -472.840787 5.727820 BFGS: 771 16:02:47 -472.872639 5.763113 BFGS: 772 16:02:47 -472.904245 5.794002 BFGS: 773 16:02:48 -472.935759 5.830883 BFGS: 774 16:02:48 -472.967025 5.861458 BFGS: 775 16:02:48 -472.998191 5.899080 BFGS: 776 16:02:48 -473.029123 5.931630 BFGS: 777 16:02:48 -473.059823 5.970109 BFGS: 778 16:02:49 -473.090344 6.002971 BFGS: 779 16:02:49 -473.120836 6.041745 BFGS: 780 16:02:49 -473.151111 6.076428 BFGS: 781 16:02:49 -473.181329 6.116759 BFGS: 782 16:02:49 -473.211321 6.151149 BFGS: 783 16:02:50 -473.241244 6.191616 BFGS: 784 16:02:50 -473.270949 6.226927 BFGS: 785 16:02:50 -473.300579 6.267123 BFGS: 786 16:02:50 -473.329999 6.303186 BFGS: 787 16:02:51 -473.359335 6.342932 BFGS: 788 16:02:51 -473.388471 6.379506 BFGS: 789 16:02:51 -473.417505 6.418238 BFGS: 790 16:02:51 -473.446357 6.454874 BFGS: 791 16:02:51 -473.475105 6.493590 BFGS: 792 16:02:52 -473.503715 6.539428 BFGS: 793 16:02:52 -473.532170 6.575908 BFGS: 794 16:02:52 -473.560461 6.611713 BFGS: 795 16:02:52 -473.588604 6.649570 BFGS: 796 16:02:52 -473.616589 6.683621 BFGS: 797 16:02:53 -473.644411 6.720619 BFGS: 798 16:02:53 -473.672073 6.753301 BFGS: 799 16:02:53 -473.699556 6.789012 BFGS: 800 16:02:53 -473.726852 6.822141 BFGS: 801 16:02:54 -473.753966 6.854543 BFGS: 802 16:02:54 -473.780901 6.885148 BFGS: 803 16:02:54 -473.807640 6.915803 BFGS: 804 16:02:54 -473.834191 6.944358 BFGS: 805 16:02:54 -473.860508 6.973105 BFGS: 806 16:02:55 -473.886641 6.998145 BFGS: 807 16:02:55 -473.912510 7.025916 BFGS: 808 16:02:55 -473.938186 7.048110 BFGS: 809 16:02:55 -473.963571 7.073702 BFGS: 810 16:02:55 -473.988756 7.092611 BFGS: 811 16:02:56 -474.013617 7.116154 BFGS: 812 16:02:56 -474.038276 7.131305 BFGS: 813 16:02:56 -474.062581 7.152943 BFGS: 814 16:02:56 -474.086538 7.164871 BFGS: 815 16:02:56 -474.110258 7.178149 BFGS: 816 16:02:57 -474.133675 7.190711 BFGS: 817 16:02:57 -474.156793 7.202216 BFGS: 818 16:02:57 -474.179569 7.211758 BFGS: 819 16:02:57 -474.202015 7.220407 BFGS: 820 16:02:57 -474.224094 7.226674 BFGS: 821 16:02:58 -474.245835 7.232258 BFGS: 822 16:02:58 -474.267186 7.234611 BFGS: 823 16:02:58 -474.288155 7.236836 BFGS: 824 16:02:58 -474.308717 7.237353 BFGS: 825 16:02:58 -474.328876 7.236484 BFGS: 826 16:02:59 -474.348611 7.233435 BFGS: 827 16:02:59 -474.367922 7.229833 BFGS: 828 16:02:59 -474.386789 7.223420 BFGS: 829 16:02:59 -474.405213 7.242570 BFGS: 830 16:02:59 -474.423173 7.282169 BFGS: 831 16:03:00 -474.440669 7.320435 BFGS: 832 16:03:00 -474.457684 7.359249 BFGS: 833 16:03:00 -474.474215 7.396097 BFGS: 834 16:03:00 -474.490246 7.434569 BFGS: 835 16:03:00 -474.505774 7.469837 BFGS: 836 16:03:01 -474.520787 7.508659 BFGS: 837 16:03:01 -474.535278 7.541827 BFGS: 838 16:03:01 -474.549240 7.582180 BFGS: 839 16:03:01 -474.562656 7.612032 BFGS: 840 16:03:01 -474.575539 7.656033 BFGS: 841 16:03:02 -474.587829 7.680087 BFGS: 842 16:03:02 -474.599598 7.731270 BFGS: 843 16:03:02 -474.610731 7.745690 BFGS: 844 16:03:02 -474.621371 7.808271 BFGS: 845 16:03:02 -474.631322 7.810756 BFGS: 846 16:03:02 -474.640810 7.883846 BFGS: 847 16:03:03 -474.649574 7.880283 BFGS: 848 16:03:03 -474.657909 7.954546 BFGS: 849 16:03:03 -474.665598 7.965165 BFGS: 850 16:03:03 -474.672772 8.030614 BFGS: 851 16:03:04 -474.679236 8.041049 BFGS: 852 16:03:04 -474.685203 8.103837 BFGS: 853 16:03:04 -474.690497 8.115472 BFGS: 854 16:03:04 -474.695280 8.176117 BFGS: 855 16:03:04 -474.699446 8.190245 BFGS: 856 16:03:05 -474.703130 8.246092 BFGS: 857 16:03:05 -474.706283 8.267687 BFGS: 858 16:03:05 -474.709035 8.325902 BFGS: 859 16:03:05 -474.711432 8.345929 BFGS: 860 16:03:05 -474.713808 8.396717 BFGS: 861 16:03:06 -474.716551 8.397705 BFGS: 862 16:03:06 -474.721181 8.395177 BFGS: 863 16:03:06 -474.728919 8.300261 BFGS: 864 16:03:06 -474.732643 8.227487 BFGS: 865 16:03:06 -474.735497 8.175816 BFGS: 866 16:03:07 -474.737788 8.111444 BFGS: 867 16:03:07 -474.739510 8.059583 BFGS: 868 16:03:07 -474.740696 7.996574 BFGS: 869 16:03:07 -474.741392 7.939866 BFGS: 870 16:03:07 -474.741648 7.911002 BFGS: 871 16:03:08 -474.741892 7.864013 BFGS: 872 16:03:08 -474.742026 7.847576 BFGS: 873 16:03:08 -474.742487 7.775763 BFGS: 874 16:03:08 -474.743035 7.747167 BFGS: 875 16:03:08 -474.744021 7.664708 BFGS: 876 16:03:09 -474.745855 7.652657 BFGS: 877 16:03:09 -474.749097 7.573192 BFGS: 878 16:03:09 -474.754367 7.563837 BFGS: 879 16:03:09 -474.762333 7.524555 BFGS: 880 16:03:09 -474.773515 7.520125 BFGS: 881 16:03:10 -474.788262 7.512392 BFGS: 882 16:03:10 -474.806808 7.525431 BFGS: 883 16:03:10 -474.829209 7.544946 BFGS: 884 16:03:10 -474.855438 7.578930 BFGS: 885 16:03:10 -474.885628 7.621151 BFGS: 886 16:03:11 -474.919777 7.672815 BFGS: 887 16:03:11 -474.957877 7.731996 BFGS: 888 16:03:11 -474.999942 7.797789 BFGS: 889 16:03:11 -475.045984 7.869041 BFGS: 890 16:03:11 -475.096048 7.944579 BFGS: 891 16:03:12 -475.150193 8.023460 BFGS: 892 16:03:12 -475.208524 8.104611 BFGS: 893 16:03:12 -475.270788 8.186412 BFGS: 894 16:03:12 -475.337727 8.269443 BFGS: 895 16:03:12 -475.409501 8.351758 BFGS: 896 16:03:13 -475.486328 8.433532 BFGS: 897 16:03:13 -475.568133 8.513770 BFGS: 898 16:03:13 -475.656213 8.590981 BFGS: 899 16:03:13 -475.750861 8.664501 BFGS: 900 16:03:13 -475.852813 8.733386 BFGS: 901 16:03:14 -475.963111 8.796741 BFGS: 902 16:03:14 -476.083396 8.853108 BFGS: 903 16:03:14 -476.214420 8.903132 BFGS: 904 16:03:14 -476.359597 8.939360 BFGS: 905 16:03:14 -476.521792 8.964543 BFGS: 906 16:03:15 -476.705305 8.985122 BFGS: 907 16:03:15 -476.926370 8.954386 BFGS: 908 16:03:15 -477.187252 8.890375 BFGS: 909 16:03:15 -477.563671 8.717585 BFGS: 910 16:03:15 -478.137176 8.278445 BFGS: 911 16:03:16 -478.193513 8.296476 BFGS: 912 16:03:16 -478.256164 8.029124 BFGS: 913 16:03:16 -478.291004 7.933644 BFGS: 914 16:03:16 -478.325821 7.700390 BFGS: 915 16:03:16 -478.357248 7.462377 BFGS: 916 16:03:17 -478.385831 7.169976 BFGS: 917 16:03:17 -478.414746 6.882717 BFGS: 918 16:03:17 -478.439721 6.562710 BFGS: 919 16:03:17 -478.465004 6.235203 BFGS: 920 16:03:17 -478.487911 5.892475 BFGS: 921 16:03:18 -478.510167 5.539693 BFGS: 922 16:03:18 -478.530887 5.176375 BFGS: 923 16:03:18 -478.550441 4.805208 BFGS: 924 16:03:18 -478.568650 4.427147 BFGS: 925 16:03:18 -478.585523 4.078630 BFGS: 926 16:03:19 -478.600676 3.746976 BFGS: 927 16:03:19 -478.614755 3.380039 BFGS: 928 16:03:19 -478.627301 3.008064 BFGS: 929 16:03:20 -478.638440 2.619253 BFGS: 930 16:03:20 -478.648003 2.224005 BFGS: 931 16:03:20 -478.656025 1.817412 BFGS: 932 16:03:20 -478.662419 1.404862 BFGS: 933 16:03:21 -478.667186 0.983705 BFGS: 934 16:03:21 -478.670271 0.557849 BFGS: 935 16:03:21 -478.671658 0.125234 BFGS: 936 16:03:21 -478.671741 0.037364 BFGS: 937 16:03:21 -478.671747 0.028065 BFGS: 938 16:03:22 -478.671754 0.007826 BFGS: 939 16:03:22 -478.671754 0.006173 BFGS: 940 16:03:22 -478.671755 0.003358 BFGS: 941 16:03:22 -478.671755 0.000549 BFGS: 942 16:03:22 -478.671755 0.000195 BFGS: 943 16:03:23 -478.671755 0.000027 BFGS: 944 16:03:23 -478.671755 0.000006 BFGS: 945 16:03:23 -478.671755 0.000005 BFGS: 946 16:03:23 -478.671755 0.000002 BFGS: 947 16:03:23 -478.671755 0.000000 BFGS: 948 16:03:24 -478.671755 0.000000 BFGS: 949 16:03:24 -478.671755 0.000000 BFGS: 950 16:03:24 -478.671755 0.000000 BFGS: 951 16:03:24 -478.671755 0.000000 Minimization converged after 951 steps. Maximum force component: 9.59838477004437e-09 eV/Angstrom Maximum stress component: 1.191485729098537e-09 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'Si', 'Si'] basis = [[0.00000000e+00 1.49583628e-01 2.85397674e-01] [5.00000000e-01 8.50416372e-01 7.85397674e-01] [7.86087566e-30 3.42219944e-01 8.34751815e-01] [5.00000000e-01 6.57780056e-01 3.34751815e-01] [0.00000000e+00 3.42219944e-01 2.88331970e-01] [5.00000000e-01 6.57780056e-01 7.88331970e-01] [0.00000000e+00 4.36675419e-01 5.61541893e-01] [5.00000000e-01 5.63324581e-01 6.15418926e-02] [4.46815747e-31 1.49583628e-01 8.37686111e-01] [5.00000000e-01 8.50416372e-01 3.37686111e-01] [3.08148791e-33 2.40361138e-01 5.61541893e-01] [5.00000000e-01 7.59638862e-01 6.15418926e-02] [3.82300975e-01 7.52365579e-01 5.61541893e-01] [1.17699025e-01 2.47634421e-01 6.15418926e-02] [8.82300975e-01 2.47634421e-01 6.15418926e-02] [6.17699025e-01 7.52365579e-01 5.61541893e-01] [0.00000000e+00 7.48248181e-01 6.15418926e-02] [5.00000000e-01 2.51751819e-01 5.61541893e-01]] cellpar = Cell([2.6030777413543476, 3.115451754601624, 1.9563444181381722]) forces = [[ 0.00000000e+00 -1.19940969e-10 -6.44016384e-09] [ 0.00000000e+00 1.19940969e-10 -6.44016384e-09] [ 0.00000000e+00 1.06150509e-09 3.58803582e-09] [ 0.00000000e+00 -1.06150509e-09 3.58803582e-09] [ 0.00000000e+00 -6.07276591e-09 -9.59838477e-09] [ 0.00000000e+00 6.07276591e-09 -9.59838477e-09] [ 8.21386505e-30 2.93150942e-10 6.73765818e-09] [-8.21386505e-30 -2.93150942e-10 6.73765818e-09] [ 0.00000000e+00 -6.32780671e-09 -6.54779404e-09] [ 0.00000000e+00 6.32780671e-09 -6.54779404e-09] [-6.57109204e-29 -3.02523536e-09 6.05444106e-09] [ 6.57109204e-29 3.02523536e-09 6.05444106e-09] [-1.43828763e-09 -4.31223653e-09 2.36525232e-09] [ 1.43828763e-09 4.31223653e-09 2.36525232e-09] [-1.43828763e-09 4.31223653e-09 2.36525232e-09] [ 1.43828763e-09 -4.31223653e-09 2.36525232e-09] [ 1.31421841e-28 7.80566772e-09 1.47571412e-09] [-1.31421841e-28 -7.80566772e-09 1.47571412e-09]] stress = [-7.50444261e-10 -6.67997773e-10 1.19148573e-09 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -26.592875254543507 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A8B_oP18_31_6ab_a, while relaxed is A8B_oP18_59_2a2ef_b. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.