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 17:06:10 -40.739878 15.4364 BFGS: 1 17:06:11 -48.704923 16.0302 BFGS: 2 17:06:11 -32.047252 206.2666 BFGS: 3 17:06:11 -45.486613 114.4781 BFGS: 4 17:06:11 -48.880164 18.3710 BFGS: 5 17:06:11 -49.722512 15.6279 BFGS: 6 17:06:11 -48.653250 66.1538 BFGS: 7 17:06:11 -50.556685 9.1072 BFGS: 8 17:06:11 -50.805560 4.3657 BFGS: 9 17:06:11 -50.685166 11.7066 BFGS: 10 17:06:11 -50.955728 2.9627 BFGS: 11 17:06:11 -50.965494 1.7597 BFGS: 12 17:06:11 -50.985854 1.3369 BFGS: 13 17:06:11 -51.006935 1.6686 BFGS: 14 17:06:11 -51.021282 1.0880 BFGS: 15 17:06:11 -51.059141 2.3179 BFGS: 16 17:06:11 -51.094142 2.9108 BFGS: 17 17:06:11 -51.132043 3.9303 BFGS: 18 17:06:11 -51.172586 4.6963 BFGS: 19 17:06:11 -51.215145 5.3164 BFGS: 20 17:06:11 -51.259564 5.8539 BFGS: 21 17:06:11 -51.307440 6.3086 BFGS: 22 17:06:11 -51.358533 6.6803 BFGS: 23 17:06:11 -51.413811 6.9741 BFGS: 24 17:06:11 -51.473607 7.1875 BFGS: 25 17:06:11 -51.537514 7.3369 BFGS: 26 17:06:11 -51.605421 7.4307 BFGS: 27 17:06:11 -51.677170 7.4764 BFGS: 28 17:06:11 -51.752658 7.4806 BFGS: 29 17:06:11 -51.831756 7.4478 BFGS: 30 17:06:11 -51.914242 7.3846 BFGS: 31 17:06:11 -52.000013 7.2937 BFGS: 32 17:06:11 -52.089003 7.1784 BFGS: 33 17:06:11 -52.181169 7.0412 BFGS: 34 17:06:12 -52.276499 6.8842 BFGS: 35 17:06:12 -52.375006 6.7091 BFGS: 36 17:06:12 -52.476730 6.5174 BFGS: 37 17:06:12 -52.582157 6.3103 BFGS: 38 17:06:12 -52.691064 6.0857 BFGS: 39 17:06:12 -52.803294 5.8470 BFGS: 40 17:06:12 -52.919537 5.5821 BFGS: 41 17:06:12 -53.039990 5.3132 BFGS: 42 17:06:12 -53.166350 5.0358 BFGS: 43 17:06:12 -53.297583 4.7418 BFGS: 44 17:06:12 -53.433643 4.4354 BFGS: 45 17:06:12 -53.575170 4.1218 BFGS: 46 17:06:12 -53.723217 3.8037 BFGS: 47 17:06:12 -53.878743 3.4880 BFGS: 48 17:06:12 -54.042860 3.1712 BFGS: 49 17:06:12 -54.218083 2.8575 BFGS: 50 17:06:12 -54.406876 2.5561 BFGS: 51 17:06:12 -54.612938 2.2753 BFGS: 52 17:06:12 -54.841754 2.0322 BFGS: 53 17:06:12 -55.101850 1.8509 BFGS: 54 17:06:12 -55.408410 1.7721 BFGS: 55 17:06:12 -55.785828 1.8664 BFGS: 56 17:06:12 -56.277298 2.1563 BFGS: 57 17:06:12 -56.965339 2.6901 BFGS: 58 17:06:12 -57.870339 3.4277 BFGS: 59 17:06:12 -58.967533 4.3194 BFGS: 60 17:06:12 -60.304109 5.2390 BFGS: 61 17:06:12 -61.884647 5.8002 BFGS: 62 17:06:13 -63.584496 5.8504 BFGS: 63 17:06:13 -64.825947 3.8755 BFGS: 64 17:06:13 -65.206030 17.7682 BFGS: 65 17:06:13 -65.724773 16.9414 BFGS: 66 17:06:13 -66.222629 16.4083 BFGS: 67 17:06:13 -66.709293 14.9844 BFGS: 68 17:06:13 -67.163044 12.9824 BFGS: 69 17:06:13 -67.563417 10.6650 BFGS: 70 17:06:13 -67.912386 9.6503 BFGS: 71 17:06:13 -68.224724 11.1947 BFGS: 72 17:06:13 -68.518819 12.2963 BFGS: 73 17:06:13 -68.803718 12.9845 BFGS: 74 17:06:13 -69.085372 13.4151 BFGS: 75 17:06:14 -69.366051 13.6989 BFGS: 76 17:06:14 -69.645799 13.7671 BFGS: 77 17:06:14 -69.926146 13.7782 BFGS: 78 17:06:14 -70.206247 13.6402 BFGS: 79 17:06:14 -70.485907 13.4621 BFGS: 80 17:06:14 -70.764295 13.1863 BFGS: 81 17:06:14 -71.041415 12.8840 BFGS: 82 17:06:14 -71.315680 12.5953 BFGS: 83 17:06:14 -71.587558 12.2734 BFGS: 84 17:06:14 -71.856758 11.9331 BFGS: 85 17:06:15 -72.124129 12.0310 BFGS: 86 17:06:15 -72.389878 12.2833 BFGS: 87 17:06:15 -72.654985 12.5270 BFGS: 88 17:06:15 -72.920493 12.8640 BFGS: 89 17:06:15 -73.185919 13.1680 BFGS: 90 17:06:15 -73.457492 13.4587 BFGS: 91 17:06:15 -73.732185 13.6842 BFGS: 92 17:06:15 -74.023750 13.9295 BFGS: 93 17:06:15 -74.310902 13.9586 BFGS: 94 17:06:15 -74.601658 13.9958 BFGS: 95 17:06:15 -74.938024 14.1473 BFGS: 96 17:06:15 -75.293897 14.2341 BFGS: 97 17:06:16 -75.683265 14.3568 BFGS: 98 17:06:16 -76.097828 14.4028 BFGS: 99 17:06:16 -76.564356 14.5417 BFGS: 100 17:06:16 -77.067761 14.6321 BFGS: 101 17:06:16 -77.634603 14.8354 BFGS: 102 17:06:16 -78.184306 15.1686 BFGS: 103 17:06:16 -78.866453 15.2162 BFGS: 104 17:06:16 -79.618728 15.2705 BFGS: 105 17:06:16 -80.430609 15.3294 BFGS: 106 17:06:16 -81.256845 15.3860 BFGS: 107 17:06:16 -82.013921 15.4174 BFGS: 108 17:06:16 -82.640451 15.3978 BFGS: 109 17:06:17 -83.155405 15.3275 BFGS: 110 17:06:17 -83.607966 15.2256 BFGS: 111 17:06:17 -84.031457 15.1099 BFGS: 112 17:06:17 -84.443457 14.9911 BFGS: 113 17:06:17 -84.852402 14.8746 BFGS: 114 17:06:17 -85.262639 14.7635 BFGS: 115 17:06:17 -85.675170 14.6571 BFGS: 116 17:06:18 -86.089386 14.5546 BFGS: 117 17:06:18 -86.504966 14.4549 BFGS: 118 17:06:18 -86.922002 14.3574 BFGS: 119 17:06:18 -87.341866 14.2627 BFGS: 120 17:06:18 -87.773401 14.1905 BFGS: 121 17:06:18 -88.227720 14.1258 BFGS: 122 17:06:19 -88.700236 14.0677 BFGS: 123 17:06:19 -89.188097 14.0109 BFGS: 124 17:06:19 -89.695915 13.9528 BFGS: 125 17:06:19 -90.229303 13.8916 BFGS: 126 17:06:20 -90.793218 13.8272 BFGS: 127 17:06:20 -91.394523 13.7613 BFGS: 128 17:06:20 -92.038930 13.6902 BFGS: 129 17:06:21 -92.734959 13.6170 BFGS: 130 17:06:21 -93.492251 13.5451 BFGS: 131 17:06:21 -94.326043 13.5536 BFGS: 132 17:06:22 -95.257082 13.4308 BFGS: 133 17:06:22 -96.318441 13.3311 BFGS: 134 17:06:22 -97.560282 13.2680 BFGS: 135 17:06:23 -99.068042 13.2043 BFGS: 136 17:06:23 -100.968452 13.1373 BFGS: 137 17:06:23 -103.409734 13.0825 BFGS: 138 17:06:23 -106.469768 13.0358 BFGS: 139 17:06:24 -108.377962 12.9792 BFGS: 140 17:06:24 -109.738164 12.9508 BFGS: 141 17:06:24 -111.067911 13.6250 BFGS: 142 17:06:25 -112.143449 18.1467 BFGS: 143 17:06:25 -113.659517 13.2988 BFGS: 144 17:06:26 -114.766688 13.5751 BFGS: 145 17:06:26 -115.880906 14.3213 BFGS: 146 17:06:26 -116.990675 15.1137 BFGS: 147 17:06:27 -118.085911 15.9753 BFGS: 148 17:06:27 -119.141059 16.9498 BFGS: 149 17:06:27 -120.122054 18.1054 BFGS: 150 17:06:27 -121.232064 19.1467 BFGS: 151 17:06:28 -122.329075 20.1594 BFGS: 152 17:06:28 -123.456245 21.0596 BFGS: 153 17:06:28 -124.595672 21.9013 BFGS: 154 17:06:29 -125.744146 22.7202 BFGS: 155 17:06:29 -126.897870 23.5303 BFGS: 156 17:06:30 -128.057834 24.3381 BFGS: 157 17:06:30 -129.222190 25.1524 BFGS: 158 17:06:30 -130.390302 25.9735 BFGS: 159 17:06:31 -131.560294 26.8010 BFGS: 160 17:06:31 -132.729491 27.6330 BFGS: 161 17:06:31 -133.902943 28.4533 BFGS: 162 17:06:31 -135.075684 29.2525 BFGS: 163 17:06:32 -136.249573 30.0158 BFGS: 164 17:06:32 -137.420838 30.7348 BFGS: 165 17:06:33 -138.592144 31.3953 BFGS: 166 17:06:33 -139.763382 31.9772 BFGS: 167 17:06:34 -140.935729 32.4751 BFGS: 168 17:06:34 -142.109127 35.7639 BFGS: 169 17:06:34 -143.295599 41.1180 BFGS: 170 17:06:35 -144.516843 47.2272 BFGS: 171 17:06:35 -145.830789 54.2731 BFGS: 172 17:06:36 -147.345830 62.4183 BFGS: 173 17:06:36 -149.072142 70.4414 BFGS: 174 17:06:36 -150.565959 78.0720 BFGS: 175 17:06:36 -152.111898 82.9702 BFGS: 176 17:06:36 -153.355246 84.6450 BFGS: 177 17:06:36 -154.370079 85.4960 BFGS: 178 17:06:36 -155.335581 86.2558 BFGS: 179 17:06:36 -156.297840 87.0989 BFGS: 180 17:06:36 -157.265666 87.8494 BFGS: 181 17:06:37 -158.246882 88.6240 BFGS: 182 17:06:37 -159.241597 89.2661 BFGS: 183 17:06:37 -160.253918 89.9403 BFGS: 184 17:06:37 -161.271647 90.9253 BFGS: 185 17:06:37 -162.296273 92.4549 BFGS: 186 17:06:37 -163.326842 94.0423 BFGS: 187 17:06:37 -164.366037 95.6590 BFGS: 188 17:06:38 -165.409053 97.3892 BFGS: 189 17:06:38 -166.466586 99.1815 BFGS: 190 17:06:38 -167.524124 101.1640 BFGS: 191 17:06:39 -168.581119 103.3384 BFGS: 192 17:06:39 -169.636932 105.7598 BFGS: 193 17:06:39 -170.695172 108.4548 BFGS: 194 17:06:39 -171.764583 111.4272 BFGS: 195 17:06:40 -172.851824 114.7517 BFGS: 196 17:06:40 -173.874868 118.1321 BFGS: 197 17:06:40 -174.840333 121.5117 BFGS: 198 17:06:41 -175.758760 124.9134 BFGS: 199 17:06:41 -176.633410 128.3292 BFGS: 200 17:06:41 -177.481410 131.7514 BFGS: 201 17:06:42 -178.307271 135.1910 BFGS: 202 17:06:42 -179.116995 138.6095 BFGS: 203 17:06:42 -179.922196 141.9924 BFGS: 204 17:06:42 -180.720946 145.3252 BFGS: 205 17:06:43 -181.520694 148.5489 BFGS: 206 17:06:43 -182.324150 151.6322 BFGS: 207 17:06:43 -183.125462 154.5563 BFGS: 208 17:06:44 -183.925532 157.5068 BFGS: 209 17:06:45 -184.721257 160.5107 BFGS: 210 17:06:45 -185.513779 163.2531 BFGS: 211 17:06:46 -186.297182 165.7546 BFGS: 212 17:06:46 -187.069745 168.0042 BFGS: 213 17:06:46 -187.835682 170.0245 BFGS: 214 17:06:47 -188.595163 171.8273 BFGS: 215 17:06:47 -189.342369 173.3997 BFGS: 216 17:06:48 -190.082397 174.7753 BFGS: 217 17:06:48 -190.815399 175.9576 BFGS: 218 17:06:49 -191.538465 176.9389 BFGS: 219 17:06:49 -192.260884 177.7456 BFGS: 220 17:06:50 -192.974614 178.3584 BFGS: 221 17:06:50 -193.685869 178.7948 BFGS: 222 17:06:50 -194.396278 179.0612 BFGS: 223 17:06:51 -195.112262 179.1682 BFGS: 224 17:06:51 -195.833322 179.1105 BFGS: 225 17:06:52 -196.551153 178.8249 BFGS: 226 17:06:52 -197.282080 178.3801 BFGS: 227 17:06:53 -198.027214 178.2737 BFGS: 228 17:06:53 -198.780438 178.0048 BFGS: 229 17:06:54 -199.542406 177.5551 BFGS: 230 17:06:54 -200.323721 176.9161 BFGS: 231 17:06:55 -201.117696 176.0504 BFGS: 232 17:06:55 -201.924361 174.9431 BFGS: 233 17:06:55 -202.744325 173.5816 BFGS: 234 17:06:56 -203.588318 172.0335 BFGS: 235 17:06:56 -204.458623 170.2466 BFGS: 236 17:06:56 -205.368325 168.2411 BFGS: 237 17:06:57 -206.325070 165.9603 BFGS: 238 17:06:57 -207.318923 163.2580 BFGS: 239 17:06:58 -208.326245 160.1628 BFGS: 240 17:06:58 -209.361665 157.1992 BFGS: 241 17:06:58 -210.427163 154.4606 BFGS: 242 17:06:59 -211.445704 151.4354 BFGS: 243 17:06:59 -212.349345 147.9860 BFGS: 244 17:06:59 -213.466543 145.8813 BFGS: 245 17:07:00 -214.581595 143.3920 BFGS: 246 17:07:00 -215.670707 142.5266 BFGS: 247 17:07:01 -216.749945 142.0094 BFGS: 248 17:07:01 -217.787951 141.8756 BFGS: 249 17:07:02 -218.813917 141.8549 BFGS: 250 17:07:02 -219.782318 142.4328 BFGS: 251 17:07:03 -220.768680 142.8667 BFGS: 252 17:07:03 -221.702554 143.8812 BFGS: 253 17:07:04 -222.640909 144.8776 BFGS: 254 17:07:04 -223.597115 145.6476 BFGS: 255 17:07:05 -224.543745 146.0131 BFGS: 256 17:07:05 -225.470505 145.7963 BFGS: 257 17:07:05 -226.386127 145.0324 BFGS: 258 17:07:06 -227.312659 143.8098 BFGS: 259 17:07:06 -228.278847 142.2515 BFGS: 260 17:07:06 -229.300356 140.3857 BFGS: 261 17:07:07 -230.390741 138.2257 BFGS: 262 17:07:07 -231.562231 135.7434 BFGS: 263 17:07:07 -232.831328 132.8364 BFGS: 264 17:07:07 -234.214562 129.4244 BFGS: 265 17:07:08 -235.738680 125.3450 BFGS: 266 17:07:08 -237.429093 120.4645 BFGS: 267 17:07:08 -239.335268 114.4557 BFGS: 268 17:07:09 -241.496811 107.3059 BFGS: 269 17:07:09 -244.048702 98.0925 BFGS: 270 17:07:10 -247.036832 87.8098 BFGS: 271 17:07:10 -250.867423 79.7832 BFGS: 272 17:07:11 -254.558237 77.1465 BFGS: 273 17:07:11 -258.673607 73.1925 BFGS: 274 17:07:12 -262.955212 69.0470 BFGS: 275 17:07:12 -268.036781 64.5263 BFGS: 276 17:07:12 -273.532771 58.0798 BFGS: 277 17:07:13 -279.376838 53.7685 BFGS: 278 17:07:13 -285.486593 47.5583 BFGS: 279 17:07:13 -291.437321 42.5790 BFGS: 280 17:07:14 -297.637359 38.9587 BFGS: 281 17:07:14 -303.454709 39.8106 BFGS: 282 17:07:15 -309.180910 39.3921 BFGS: 283 17:07:15 -313.890798 38.5995 BFGS: 284 17:07:15 -318.279232 32.4062 BFGS: 285 17:07:16 -322.205036 24.1286 BFGS: 286 17:07:16 -324.516909 21.1060 BFGS: 287 17:07:16 -326.878308 18.8721 BFGS: 288 17:07:17 -329.048989 17.3460 BFGS: 289 17:07:17 -330.983326 16.4914 BFGS: 290 17:07:18 -332.890728 15.1866 BFGS: 291 17:07:18 -334.805000 17.7164 BFGS: 292 17:07:18 -337.190701 19.2489 BFGS: 293 17:07:19 -339.728993 21.3449 BFGS: 294 17:07:19 -342.072570 23.6664 BFGS: 295 17:07:19 -344.045061 26.0610 BFGS: 296 17:07:19 -345.833423 28.3386 BFGS: 297 17:07:20 -347.650099 30.4380 BFGS: 298 17:07:20 -349.531986 32.4012 BFGS: 299 17:07:20 -351.480956 33.4960 BFGS: 300 17:07:20 -353.723155 33.5895 BFGS: 301 17:07:21 -356.061469 31.4001 BFGS: 302 17:07:21 -358.392218 28.2802 BFGS: 303 17:07:21 -360.412933 23.8898 BFGS: 304 17:07:21 -362.176372 20.6599 BFGS: 305 17:07:22 -363.498661 19.8653 BFGS: 306 17:07:22 -364.539548 22.5283 BFGS: 307 17:07:22 -365.613235 25.3234 BFGS: 308 17:07:23 -366.788438 27.3267 BFGS: 309 17:07:23 -368.111357 28.8969 BFGS: 310 17:07:23 -369.571234 30.2085 BFGS: 311 17:07:24 -371.177233 31.3359 BFGS: 312 17:07:24 -372.929619 33.1036 BFGS: 313 17:07:24 -374.820461 34.8961 BFGS: 314 17:07:25 -376.840975 36.1605 BFGS: 315 17:07:25 -378.975452 36.7742 BFGS: 316 17:07:25 -381.193185 36.5755 BFGS: 317 17:07:26 -383.431662 35.3340 BFGS: 318 17:07:26 -385.856392 34.6382 BFGS: 319 17:07:26 -389.602235 36.0715 BFGS: 320 17:07:26 -393.484626 37.3257 BFGS: 321 17:07:27 -397.114615 36.1801 BFGS: 322 17:07:27 -398.108966 34.1415 BFGS: 323 17:07:27 -398.653828 30.1515 BFGS: 324 17:07:28 -399.343542 29.4392 BFGS: 325 17:07:28 -400.578629 27.2914 BFGS: 326 17:07:28 -402.449480 23.4747 BFGS: 327 17:07:29 -404.204251 21.5777 BFGS: 328 17:07:29 -405.784291 19.5863 BFGS: 329 17:07:29 -407.447863 22.4496 BFGS: 330 17:07:30 -408.787933 23.6603 BFGS: 331 17:07:30 -410.066807 21.8984 BFGS: 332 17:07:30 -411.433404 18.5819 BFGS: 333 17:07:31 -412.381824 16.2893 BFGS: 334 17:07:31 -413.444246 13.6781 BFGS: 335 17:07:31 -413.874235 14.6425 BFGS: 336 17:07:32 -414.458823 14.3315 BFGS: 337 17:07:32 -414.912448 15.1937 BFGS: 338 17:07:33 -415.206701 13.3103 BFGS: 339 17:07:33 -415.377004 11.5678 BFGS: 340 17:07:33 -415.518914 10.0652 BFGS: 341 17:07:34 -415.770729 8.7474 BFGS: 342 17:07:34 -415.891686 8.5997 BFGS: 343 17:07:34 -416.006911 10.0901 BFGS: 344 17:07:35 -416.059822 11.3747 BFGS: 345 17:07:35 -416.129795 13.2108 BFGS: 346 17:07:35 -416.221324 14.1951 BFGS: 347 17:07:36 -416.335989 14.0010 BFGS: 348 17:07:36 -416.409617 12.5245 BFGS: 349 17:07:36 -416.451377 11.5470 BFGS: 350 17:07:37 -416.486395 10.9054 BFGS: 351 17:07:37 -416.520565 10.7325 BFGS: 352 17:07:37 -416.593600 10.1564 BFGS: 353 17:07:38 -416.699181 10.1915 BFGS: 354 17:07:38 -417.038553 10.2707 BFGS: 355 17:07:38 -417.514098 9.9186 BFGS: 356 17:07:38 -418.120874 10.7820 BFGS: 357 17:07:39 -418.638743 9.3853 BFGS: 358 17:07:39 -418.976021 6.6703 BFGS: 359 17:07:39 -419.062769 5.6529 BFGS: 360 17:07:40 -419.122015 6.6012 BFGS: 361 17:07:40 -419.148039 7.2237 BFGS: 362 17:07:40 -419.168016 8.3019 BFGS: 363 17:07:41 -419.172753 8.5393 BFGS: 364 17:07:41 -419.187380 9.3592 BFGS: 365 17:07:41 -419.205698 9.8954 BFGS: 366 17:07:41 -419.251405 10.8887 BFGS: 367 17:07:42 -419.332102 11.6271 BFGS: 368 17:07:42 -419.444780 12.0667 BFGS: 369 17:07:42 -419.555581 10.8297 BFGS: 370 17:07:43 -419.630913 8.4747 BFGS: 371 17:07:43 -419.646541 7.9284 BFGS: 372 17:07:44 -419.655370 7.9848 BFGS: 373 17:07:44 -419.660462 7.9451 BFGS: 374 17:07:44 -419.665860 7.9911 BFGS: 375 17:07:45 -419.668907 8.0305 BFGS: 376 17:07:45 -419.677274 8.0177 BFGS: 377 17:07:45 -419.686902 8.0763 BFGS: 378 17:07:46 -419.718128 7.9474 BFGS: 379 17:07:46 -419.788732 7.9484 BFGS: 380 17:07:47 -419.976905 8.2452 BFGS: 381 17:07:47 -420.245490 8.6785 BFGS: 382 17:07:48 -420.550359 9.1813 BFGS: 383 17:07:48 -420.885052 9.5631 BFGS: 384 17:07:48 -421.266168 9.7796 BFGS: 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17:09:21 -469.850437 8.9593 BFGS: 698 17:09:22 -469.900938 8.8869 BFGS: 699 17:09:22 -469.951224 8.8137 BFGS: 700 17:09:22 -470.001291 8.7399 BFGS: 701 17:09:22 -470.051132 8.6654 BFGS: 702 17:09:22 -470.100749 8.5904 BFGS: 703 17:09:23 -470.150125 8.5142 BFGS: 704 17:09:23 -470.199255 8.4383 BFGS: 705 17:09:23 -470.248138 8.3616 BFGS: 706 17:09:23 -470.296767 8.2845 BFGS: 707 17:09:23 -470.345146 8.2070 BFGS: 708 17:09:23 -470.393266 8.1290 BFGS: 709 17:09:24 -470.441126 8.0506 BFGS: 710 17:09:24 -470.488723 7.9719 BFGS: 711 17:09:24 -470.536007 7.8968 BFGS: 712 17:09:24 -470.583046 7.8136 BFGS: 713 17:09:24 -470.629788 7.7335 BFGS: 714 17:09:25 -470.676276 7.6536 BFGS: 715 17:09:25 -470.722474 7.5737 BFGS: 716 17:09:25 -470.768410 7.4936 BFGS: 717 17:09:25 -470.814054 7.4135 BFGS: 718 17:09:26 -470.859433 7.3213 BFGS: 719 17:09:26 -470.904893 7.2512 BFGS: 720 17:09:26 -470.949852 7.1730 BFGS: 721 17:09:26 -470.994490 7.0938 BFGS: 722 17:09:26 -471.038797 7.0139 BFGS: 723 17:09:26 -471.082798 6.9337 BFGS: 724 17:09:27 -471.126492 6.8535 BFGS: 725 17:09:27 -471.169886 6.7733 BFGS: 726 17:09:27 -471.212981 6.6933 BFGS: 727 17:09:27 -471.255780 6.6135 BFGS: 728 17:09:27 -471.298283 6.5338 BFGS: 729 17:09:28 -471.340492 6.4544 BFGS: 730 17:09:28 -471.382408 6.3753 BFGS: 731 17:09:28 -471.424031 6.2964 BFGS: 732 17:09:28 -471.465364 6.2179 BFGS: 733 17:09:29 -471.506406 6.1398 BFGS: 734 17:09:29 -471.547159 6.0620 BFGS: 735 17:09:29 -471.587625 5.9847 BFGS: 736 17:09:29 -471.627804 5.9078 BFGS: 737 17:09:29 -471.667699 5.8403 BFGS: 738 17:09:29 -471.707311 5.8115 BFGS: 739 17:09:30 -471.746641 5.7827 BFGS: 740 17:09:30 -471.785693 5.7548 BFGS: 741 17:09:30 -471.824563 5.7278 BFGS: 742 17:09:30 -471.863103 5.6991 BFGS: 743 17:09:30 -471.901371 5.6714 BFGS: 744 17:09:31 -471.939345 5.6435 BFGS: 745 17:09:31 -471.977059 5.6161 BFGS: 746 17:09:31 -472.014489 5.5886 BFGS: 747 17:09:31 -472.051666 5.5617 BFGS: 748 17:09:31 -472.088567 5.5346 BFGS: 749 17:09:32 -472.125224 5.5082 BFGS: 750 17:09:32 -472.161610 5.4846 BFGS: 751 17:09:32 -472.197775 5.4562 BFGS: 752 17:09:32 -472.233661 5.4308 BFGS: 753 17:09:33 -472.269239 5.4036 BFGS: 754 17:09:33 -472.304610 5.3778 BFGS: 755 17:09:33 -472.339750 5.3529 BFGS: 756 17:09:33 -472.374659 5.3279 BFGS: 757 17:09:33 -472.409351 5.3532 BFGS: 758 17:09:34 -472.443799 5.3777 BFGS: 759 17:09:34 -472.478031 5.4046 BFGS: 760 17:09:34 -472.512033 5.4301 BFGS: 761 17:09:34 -472.545833 5.4582 BFGS: 762 17:09:34 -472.579405 5.4850 BFGS: 763 17:09:35 -472.612785 5.5144 BFGS: 764 17:09:35 -472.645938 5.5422 BFGS: 765 17:09:35 -472.678914 5.5730 BFGS: 766 17:09:35 -472.711661 5.6018 BFGS: 767 17:09:35 -472.744246 5.6340 BFGS: 768 17:09:36 -472.776601 5.6637 BFGS: 769 17:09:36 -472.808812 5.6974 BFGS: 770 17:09:36 -472.840787 5.7278 BFGS: 771 17:09:36 -472.872639 5.7631 BFGS: 772 17:09:36 -472.904245 5.7940 BFGS: 773 17:09:36 -472.935759 5.8309 BFGS: 774 17:09:37 -472.967025 5.8615 BFGS: 775 17:09:37 -472.998191 5.8991 BFGS: 776 17:09:37 -473.029123 5.9316 BFGS: 777 17:09:37 -473.059823 5.9701 BFGS: 778 17:09:37 -473.090344 6.0030 BFGS: 779 17:09:38 -473.120836 6.0417 BFGS: 780 17:09:38 -473.151111 6.0764 BFGS: 781 17:09:38 -473.181329 6.1168 BFGS: 782 17:09:38 -473.211321 6.1511 BFGS: 783 17:09:38 -473.241244 6.1916 BFGS: 784 17:09:39 -473.270949 6.2269 BFGS: 785 17:09:39 -473.300579 6.2671 BFGS: 786 17:09:39 -473.329999 6.3032 BFGS: 787 17:09:39 -473.359335 6.3429 BFGS: 788 17:09:39 -473.388471 6.3795 BFGS: 789 17:09:40 -473.417505 6.4182 BFGS: 790 17:09:40 -473.446357 6.4549 BFGS: 791 17:09:40 -473.475105 6.4936 BFGS: 792 17:09:40 -473.503715 6.5394 BFGS: 793 17:09:40 -473.532170 6.5759 BFGS: 794 17:09:41 -473.560461 6.6117 BFGS: 795 17:09:41 -473.588604 6.6496 BFGS: 796 17:09:41 -473.616589 6.6836 BFGS: 797 17:09:41 -473.644411 6.7206 BFGS: 798 17:09:41 -473.672073 6.7533 BFGS: 799 17:09:42 -473.699556 6.7890 BFGS: 800 17:09:42 -473.726852 6.8221 BFGS: 801 17:09:42 -473.753966 6.8545 BFGS: 802 17:09:42 -473.780901 6.8851 BFGS: 803 17:09:42 -473.807640 6.9158 BFGS: 804 17:09:43 -473.834191 6.9444 BFGS: 805 17:09:43 -473.860508 6.9731 BFGS: 806 17:09:43 -473.886641 6.9981 BFGS: 807 17:09:43 -473.912510 7.0259 BFGS: 808 17:09:43 -473.938186 7.0481 BFGS: 809 17:09:44 -473.963571 7.0737 BFGS: 810 17:09:44 -473.988756 7.0926 BFGS: 811 17:09:44 -474.013617 7.1162 BFGS: 812 17:09:44 -474.038276 7.1313 BFGS: 813 17:09:44 -474.062581 7.1529 BFGS: 814 17:09:44 -474.086538 7.1649 BFGS: 815 17:09:45 -474.110258 7.1781 BFGS: 816 17:09:45 -474.133675 7.1907 BFGS: 817 17:09:45 -474.156793 7.2022 BFGS: 818 17:09:45 -474.179569 7.2118 BFGS: 819 17:09:45 -474.202015 7.2204 BFGS: 820 17:09:46 -474.224094 7.2267 BFGS: 821 17:09:46 -474.245835 7.2323 BFGS: 822 17:09:46 -474.267186 7.2346 BFGS: 823 17:09:46 -474.288155 7.2368 BFGS: 824 17:09:46 -474.308717 7.2374 BFGS: 825 17:09:47 -474.328876 7.2365 BFGS: 826 17:09:47 -474.348611 7.2334 BFGS: 827 17:09:47 -474.367922 7.2298 BFGS: 828 17:09:47 -474.386789 7.2234 BFGS: 829 17:09:47 -474.405213 7.2426 BFGS: 830 17:09:48 -474.423173 7.2822 BFGS: 831 17:09:48 -474.440669 7.3204 BFGS: 832 17:09:48 -474.457684 7.3592 BFGS: 833 17:09:48 -474.474215 7.3961 BFGS: 834 17:09:48 -474.490246 7.4346 BFGS: 835 17:09:48 -474.505774 7.4698 BFGS: 836 17:09:49 -474.520787 7.5087 BFGS: 837 17:09:49 -474.535278 7.5418 BFGS: 838 17:09:49 -474.549240 7.5822 BFGS: 839 17:09:49 -474.562656 7.6120 BFGS: 840 17:09:49 -474.575539 7.6560 BFGS: 841 17:09:50 -474.587829 7.6801 BFGS: 842 17:09:50 -474.599598 7.7313 BFGS: 843 17:09:50 -474.610731 7.7457 BFGS: 844 17:09:50 -474.621371 7.8083 BFGS: 845 17:09:50 -474.631322 7.8108 BFGS: 846 17:09:51 -474.640810 7.8838 BFGS: 847 17:09:51 -474.649574 7.8803 BFGS: 848 17:09:51 -474.657909 7.9545 BFGS: 849 17:09:51 -474.665598 7.9652 BFGS: 850 17:09:51 -474.672772 8.0306 BFGS: 851 17:09:51 -474.679236 8.0410 BFGS: 852 17:09:52 -474.685203 8.1038 BFGS: 853 17:09:52 -474.690497 8.1155 BFGS: 854 17:09:52 -474.695280 8.1761 BFGS: 855 17:09:52 -474.699446 8.1902 BFGS: 856 17:09:52 -474.703130 8.2461 BFGS: 857 17:09:53 -474.706283 8.2677 BFGS: 858 17:09:53 -474.709035 8.3259 BFGS: 859 17:09:53 -474.711432 8.3459 BFGS: 860 17:09:53 -474.713808 8.3967 BFGS: 861 17:09:53 -474.716551 8.3977 BFGS: 862 17:09:53 -474.721181 8.3952 BFGS: 863 17:09:54 -474.728919 8.3003 BFGS: 864 17:09:54 -474.732643 8.2275 BFGS: 865 17:09:54 -474.735497 8.1758 BFGS: 866 17:09:54 -474.737788 8.1114 BFGS: 867 17:09:54 -474.739510 8.0596 BFGS: 868 17:09:55 -474.740696 7.9966 BFGS: 869 17:09:55 -474.741392 7.9399 BFGS: 870 17:09:55 -474.741648 7.9110 BFGS: 871 17:09:55 -474.741892 7.8640 BFGS: 872 17:09:55 -474.742026 7.8476 BFGS: 873 17:09:56 -474.742487 7.7758 BFGS: 874 17:09:56 -474.743035 7.7472 BFGS: 875 17:09:56 -474.744021 7.6647 BFGS: 876 17:09:56 -474.745855 7.6527 BFGS: 877 17:09:56 -474.749097 7.5732 BFGS: 878 17:09:56 -474.754367 7.5638 BFGS: 879 17:09:57 -474.762333 7.5246 BFGS: 880 17:09:57 -474.773515 7.5201 BFGS: 881 17:09:57 -474.788262 7.5124 BFGS: 882 17:09:57 -474.806808 7.5254 BFGS: 883 17:09:57 -474.829209 7.5449 BFGS: 884 17:09:58 -474.855438 7.5789 BFGS: 885 17:09:58 -474.885628 7.6212 BFGS: 886 17:09:58 -474.919777 7.6728 BFGS: 887 17:09:58 -474.957877 7.7320 BFGS: 888 17:09:58 -474.999942 7.7978 BFGS: 889 17:09:59 -475.045984 7.8690 BFGS: 890 17:09:59 -475.096048 7.9446 BFGS: 891 17:09:59 -475.150193 8.0235 BFGS: 892 17:09:59 -475.208524 8.1046 BFGS: 893 17:09:59 -475.270788 8.1864 BFGS: 894 17:09:59 -475.337727 8.2694 BFGS: 895 17:10:00 -475.409501 8.3518 BFGS: 896 17:10:00 -475.486328 8.4335 BFGS: 897 17:10:00 -475.568133 8.5138 BFGS: 898 17:10:00 -475.656213 8.5910 BFGS: 899 17:10:00 -475.750861 8.6645 BFGS: 900 17:10:01 -475.852813 8.7334 BFGS: 901 17:10:01 -475.963111 8.7967 BFGS: 902 17:10:01 -476.083396 8.8531 BFGS: 903 17:10:01 -476.214420 8.9031 BFGS: 904 17:10:01 -476.359597 8.9394 BFGS: 905 17:10:01 -476.521792 8.9645 BFGS: 906 17:10:02 -476.705305 8.9851 BFGS: 907 17:10:02 -476.926370 8.9544 BFGS: 908 17:10:02 -477.187252 8.8904 BFGS: 909 17:10:02 -477.563671 8.7176 BFGS: 910 17:10:02 -478.137176 8.2784 BFGS: 911 17:10:02 -478.193513 8.2965 BFGS: 912 17:10:03 -478.256164 8.0291 BFGS: 913 17:10:03 -478.291004 7.9336 BFGS: 914 17:10:03 -478.325821 7.7004 BFGS: 915 17:10:03 -478.357248 7.4624 BFGS: 916 17:10:03 -478.385831 7.1700 BFGS: 917 17:10:04 -478.414746 6.8827 BFGS: 918 17:10:04 -478.439721 6.5627 BFGS: 919 17:10:04 -478.465004 6.2352 BFGS: 920 17:10:04 -478.487911 5.8925 BFGS: 921 17:10:04 -478.510167 5.5397 BFGS: 922 17:10:05 -478.530887 5.1764 BFGS: 923 17:10:05 -478.550441 4.8052 BFGS: 924 17:10:05 -478.568650 4.4271 BFGS: 925 17:10:05 -478.585523 4.0786 BFGS: 926 17:10:05 -478.600676 3.7470 BFGS: 927 17:10:05 -478.614755 3.3800 BFGS: 928 17:10:06 -478.627301 3.0081 BFGS: 929 17:10:06 -478.638440 2.6193 BFGS: 930 17:10:06 -478.648003 2.2240 BFGS: 931 17:10:06 -478.656025 1.8174 BFGS: 932 17:10:06 -478.662419 1.4049 BFGS: 933 17:10:07 -478.667186 0.9837 BFGS: 934 17:10:07 -478.670271 0.5578 BFGS: 935 17:10:07 -478.671658 0.1252 BFGS: 936 17:10:07 -478.671741 0.0374 BFGS: 937 17:10:07 -478.671747 0.0281 BFGS: 938 17:10:07 -478.671754 0.0078 BFGS: 939 17:10:08 -478.671754 0.0062 BFGS: 940 17:10:08 -478.671755 0.0034 BFGS: 941 17:10:08 -478.671755 0.0005 BFGS: 942 17:10:08 -478.671755 0.0002 BFGS: 943 17:10:08 -478.671755 0.0000 BFGS: 944 17:10:09 -478.671755 0.0000 BFGS: 945 17:10:09 -478.671755 0.0000 BFGS: 946 17:10:09 -478.671755 0.0000 BFGS: 947 17:10:09 -478.671755 0.0000 BFGS: 948 17:10:09 -478.671755 0.0000 BFGS: 949 17:10:09 -478.671755 0.0000 BFGS: 950 17:10:10 -478.671755 0.0000 BFGS: 951 17:10:10 -478.671755 0.0000 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.