element(s): ['O', 'Si'] AFLOW prototype label: A2B_oF48_70_ce_f Parameter names: ['a', 'b/a', 'c/a', 'x2', 'y3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.9525', '2.0629865', '0.21895002', '0.74086936', '0.93730469'] model name: Tersoff_LAMMPS_MunetohMotookaMoriguchi_2007_SiO__MO_501246546792_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'Si'] representative atom coordinates = [[0.125 0.125 0.125 ] [0.38413064 0. 0. ] [0. 0.18769531 0. ]] spacegroup = 70 cell = [[7.9525, 0, 0], [0, 16.4059, 0], [0, 0, 1.7412]] ========================================= Step Time Energy fmax BFGS: 0 16:44:23 359.848467 33.434639 BFGS: 1 16:44:23 332.853089 32.899443 BFGS: 2 16:44:24 317.483629 33.261599 BFGS: 3 16:44:24 309.040898 33.390067 BFGS: 4 16:44:24 302.360181 33.500604 BFGS: 5 16:44:25 296.703510 33.600027 BFGS: 6 16:44:25 291.698834 33.692374 BFGS: 7 16:44:25 287.139534 33.779819 BFGS: 8 16:44:26 282.901497 33.863699 BFGS: 9 16:44:26 278.905407 33.944908 BFGS: 10 16:44:26 275.097959 34.024081 BFGS: 11 16:44:27 271.441793 34.101703 BFGS: 12 16:44:28 267.909765 34.178156 BFGS: 13 16:44:28 264.481529 34.253755 BFGS: 14 16:44:29 261.141398 34.328771 BFGS: 15 16:44:30 257.876965 34.403439 BFGS: 16 16:44:31 254.678178 34.477968 BFGS: 17 16:44:33 251.536707 34.552550 BFGS: 18 16:44:35 248.445491 34.627361 BFGS: 19 16:44:37 245.398411 34.702564 BFGS: 20 16:44:39 242.390044 34.778315 BFGS: 21 16:44:40 239.415456 34.854759 BFGS: 22 16:44:41 236.470041 34.932035 BFGS: 23 16:44:42 233.549244 35.021298 BFGS: 24 16:44:43 230.660994 35.152238 BFGS: 25 16:44:44 227.813124 35.279706 BFGS: 26 16:44:45 224.982221 35.408752 BFGS: 27 16:44:46 222.168858 35.538947 BFGS: 28 16:44:47 219.371186 35.670462 BFGS: 29 16:44:48 216.587715 35.803402 BFGS: 30 16:44:49 213.817008 35.937881 BFGS: 31 16:44:49 211.057711 36.074012 BFGS: 32 16:44:50 208.308545 36.211910 BFGS: 33 16:44:51 205.568302 36.351692 BFGS: 34 16:44:52 202.835837 36.493474 BFGS: 35 16:44:52 200.110067 36.637373 BFGS: 36 16:44:52 197.389961 36.783509 BFGS: 37 16:44:53 194.674539 36.932000 BFGS: 38 16:44:53 191.962866 37.082965 BFGS: 39 16:44:53 189.254046 37.236525 BFGS: 40 16:44:54 186.547223 37.392799 BFGS: 41 16:44:55 183.841572 37.551909 BFGS: 42 16:44:56 181.136301 37.713975 BFGS: 43 16:44:57 178.430643 37.879117 BFGS: 44 16:44:58 175.723859 38.047455 BFGS: 45 16:44:59 173.015234 38.219109 BFGS: 46 16:45:00 170.304072 38.394198 BFGS: 47 16:45:01 167.589700 38.572840 BFGS: 48 16:45:03 164.871463 38.755152 BFGS: 49 16:45:05 162.148723 38.941250 BFGS: 50 16:45:07 159.420858 39.131247 BFGS: 51 16:45:09 156.687264 39.325256 BFGS: 52 16:45:11 153.947350 39.523387 BFGS: 53 16:45:12 151.200540 39.725745 BFGS: 54 16:45:14 148.446273 39.932436 BFGS: 55 16:45:16 145.683999 40.143560 BFGS: 56 16:45:18 142.913183 40.359212 BFGS: 57 16:45:18 140.133304 40.579484 BFGS: 58 16:45:19 137.343851 40.804462 BFGS: 59 16:45:21 134.544328 41.034226 BFGS: 60 16:45:22 131.734252 41.268851 BFGS: 61 16:45:22 128.913152 41.508401 BFGS: 62 16:45:23 126.080571 41.752934 BFGS: 63 16:45:24 123.236067 42.002497 BFGS: 64 16:45:25 120.379209 42.257130 BFGS: 65 16:45:26 117.509584 42.516856 BFGS: 66 16:45:27 114.626794 42.781689 BFGS: 67 16:45:28 111.730457 43.051628 BFGS: 68 16:45:29 108.820207 43.326655 BFGS: 69 16:45:30 105.895699 43.606736 BFGS: 70 16:45:31 102.956606 43.891817 BFGS: 71 16:45:31 100.002621 44.181824 BFGS: 72 16:45:32 97.033461 44.476658 BFGS: 73 16:45:32 94.048867 44.776199 BFGS: 74 16:45:33 91.048605 45.080295 BFGS: 75 16:45:33 88.032469 45.388768 BFGS: 76 16:45:34 85.000282 45.701406 BFGS: 77 16:45:34 81.951901 46.017963 BFGS: 78 16:45:34 78.887214 46.338157 BFGS: 79 16:45:35 75.806150 46.661663 BFGS: 80 16:45:35 72.708675 46.988116 BFGS: 81 16:45:35 69.594798 47.317102 BFGS: 82 16:45:36 66.464573 47.648159 BFGS: 83 16:45:36 63.318105 47.980775 BFGS: 84 16:45:37 60.155549 48.314381 BFGS: 85 16:45:37 56.977116 48.648350 BFGS: 86 16:45:38 53.783075 48.981995 BFGS: 87 16:45:38 50.573761 49.314567 BFGS: 88 16:45:39 47.349572 49.645250 BFGS: 89 16:45:40 44.110978 49.973160 BFGS: 90 16:45:40 40.858524 50.297346 BFGS: 91 16:45:41 37.592834 50.616785 BFGS: 92 16:45:42 34.314613 50.930383 BFGS: 93 16:45:42 31.024655 51.236976 BFGS: 94 16:45:43 27.723843 51.535328 BFGS: 95 16:45:44 24.413158 51.824136 BFGS: 96 16:45:45 21.093680 52.102028 BFGS: 97 16:45:46 17.766597 52.367571 BFGS: 98 16:45:46 14.433206 52.619269 BFGS: 99 16:45:47 11.094920 52.855575 BFGS: 100 16:45:48 7.753279 53.074892 BFGS: 101 16:45:49 4.409952 53.275583 BFGS: 102 16:45:50 1.066752 53.455977 BFGS: 103 16:45:51 -2.274354 53.614384 BFGS: 104 16:45:52 -5.611224 53.749097 BFGS: 105 16:45:54 -8.941517 53.858412 BFGS: 106 16:45:54 -12.262647 53.940638 BFGS: 107 16:45:55 -15.571688 53.994109 BFGS: 108 16:45:56 -18.864982 54.017195 BFGS: 109 16:45:56 -22.142880 54.008350 BFGS: 110 16:45:57 -25.408298 53.965898 BFGS: 111 16:45:58 -28.663954 53.888165 BFGS: 112 16:45:58 -31.912526 53.773481 BFGS: 113 16:45:59 -35.156643 53.620204 BFGS: 114 16:46:00 -38.398927 53.426714 BFGS: 115 16:46:00 -41.641978 53.191431 BFGS: 116 16:46:01 -44.888397 52.912816 BFGS: 117 16:46:02 -48.140776 52.589385 BFGS: 118 16:46:02 -51.401708 52.219709 BFGS: 119 16:46:03 -54.673783 51.802426 BFGS: 120 16:46:04 -57.959589 51.336244 BFGS: 121 16:46:04 -61.261713 50.819947 BFGS: 122 16:46:05 -64.582732 50.252395 BFGS: 123 16:46:05 -67.925216 49.632532 BFGS: 124 16:46:06 -71.291718 48.959377 BFGS: 125 16:46:06 -74.684769 48.232031 BFGS: 126 16:46:07 -78.106869 47.449664 BFGS: 127 16:46:07 -81.560475 46.611513 BFGS: 128 16:46:08 -85.047989 45.716863 BFGS: 129 16:46:08 -88.571740 44.765039 BFGS: 130 16:46:09 -92.133969 43.755376 BFGS: 131 16:46:10 -95.736801 42.687206 BFGS: 132 16:46:10 -99.382225 41.559808 BFGS: 133 16:46:11 -103.072056 40.372393 BFGS: 134 16:46:11 -106.607783 39.192992 BFGS: 135 16:46:12 -109.941044 38.046628 BFGS: 136 16:46:12 -113.092161 36.934879 BFGS: 137 16:46:13 -116.079491 35.858100 BFGS: 138 16:46:14 -118.919440 34.815959 BFGS: 139 16:46:15 -121.626486 33.807434 BFGS: 140 16:46:15 -124.213403 32.831392 BFGS: 141 16:46:16 -126.691340 31.886165 BFGS: 142 16:46:17 -129.070132 30.970483 BFGS: 143 16:46:18 -131.358282 30.082292 BFGS: 144 16:46:19 -133.563396 29.220720 BFGS: 145 16:46:20 -135.691908 28.383104 BFGS: 146 16:46:20 -137.749834 27.569786 BFGS: 147 16:46:21 -139.741908 26.776422 BFGS: 148 16:46:21 -141.673192 26.006585 BFGS: 149 16:46:22 -143.546742 25.250868 BFGS: 150 16:46:22 -145.362453 24.736927 BFGS: 151 16:46:22 -147.124736 24.378475 BFGS: 152 16:46:23 -148.857113 24.033190 BFGS: 153 16:46:23 -150.547133 23.646572 BFGS: 154 16:46:23 -152.209850 23.316786 BFGS: 155 16:46:24 -153.814982 22.877838 BFGS: 156 16:46:24 -155.406254 22.595128 BFGS: 157 16:46:25 -156.925070 22.115780 BFGS: 158 16:46:25 -158.430011 21.809436 BFGS: 159 16:46:26 -159.872779 21.378101 BFGS: 160 16:46:26 -161.283535 21.020051 BFGS: 161 16:46:26 -162.644884 20.619526 BFGS: 162 16:46:27 -163.966936 20.243666 BFGS: 163 16:46:27 -165.244883 19.855217 BFGS: 164 16:46:28 -166.482439 19.476441 BFGS: 165 16:46:28 -167.678731 19.095150 BFGS: 166 16:46:29 -168.835642 18.719242 BFGS: 167 16:46:29 -169.953590 18.344625 BFGS: 168 16:46:30 -171.033936 17.974349 BFGS: 169 16:46:30 -172.077552 17.607050 BFGS: 170 16:46:31 -173.085644 17.244023 BFGS: 171 16:46:31 -174.059241 16.884846 BFGS: 172 16:46:32 -174.999492 16.530128 BFGS: 173 16:46:32 -175.907469 16.179769 BFGS: 174 16:46:33 -176.784277 15.834080 BFGS: 175 16:46:33 -177.630976 15.493063 BFGS: 176 16:46:34 -178.448626 15.156883 BFGS: 177 16:46:34 -179.238252 14.825563 BFGS: 178 16:46:35 -180.000859 14.499188 BFGS: 179 16:46:35 -180.737423 14.177774 BFGS: 180 16:46:36 -181.448893 13.861357 BFGS: 181 16:46:37 -182.136188 13.549938 BFGS: 182 16:46:38 -182.800197 13.243520 BFGS: 183 16:46:39 -183.441781 12.942087 BFGS: 184 16:46:40 -184.061769 12.645622 BFGS: 185 16:46:41 -184.660965 12.354092 BFGS: 186 16:46:42 -185.240140 12.067465 BFGS: 187 16:46:43 -185.800040 11.785697 BFGS: 188 16:46:44 -186.341382 11.508744 BFGS: 189 16:46:44 -186.864856 11.236553 BFGS: 190 16:46:45 -187.371128 10.969072 BFGS: 191 16:46:45 -187.860838 10.706242 BFGS: 192 16:46:46 -188.334602 10.448004 BFGS: 193 16:46:47 -188.793011 10.194297 BFGS: 194 16:46:48 -189.236637 9.945058 BFGS: 195 16:46:49 -189.666026 9.700221 BFGS: 196 16:46:50 -190.081707 9.459723 BFGS: 197 16:46:51 -190.484187 9.223496 BFGS: 198 16:46:52 -190.873954 8.991476 BFGS: 199 16:46:52 -191.251478 8.763596 BFGS: 200 16:46:53 -191.617211 8.539789 BFGS: 201 16:46:54 -191.972580 8.331161 BFGS: 202 16:46:54 -192.337655 8.209651 BFGS: 203 16:46:55 -192.808815 8.430934 BFGS: 204 16:46:56 -193.349976 8.840099 BFGS: 205 16:46:57 -194.024145 9.521651 BFGS: 206 16:46:58 -194.802179 10.238169 BFGS: 207 16:46:59 -195.629348 10.778942 BFGS: 208 16:47:00 -196.481652 11.114514 BFGS: 209 16:47:01 -197.352471 11.316549 BFGS: 210 16:47:02 -198.235652 11.433332 BFGS: 211 16:47:03 -199.124417 11.485307 BFGS: 212 16:47:04 -200.013116 11.486700 BFGS: 213 16:47:05 -200.896892 11.447020 BFGS: 214 16:47:05 -201.771077 11.371901 BFGS: 215 16:47:06 -202.634658 11.274040 BFGS: 216 16:47:07 -203.485742 11.150260 BFGS: 217 16:47:08 -204.323844 11.008859 BFGS: 218 16:47:09 -205.147461 10.846900 BFGS: 219 16:47:09 -205.956166 10.670957 BFGS: 220 16:47:10 -206.748648 10.477347 BFGS: 221 16:47:10 -207.524624 10.272557 BFGS: 222 16:47:11 -208.282830 10.051332 BFGS: 223 16:47:12 -209.023208 9.821744 BFGS: 224 16:47:12 -209.744394 9.575355 BFGS: 225 16:47:13 -210.446727 9.324655 BFGS: 226 16:47:14 -211.128470 9.054113 BFGS: 227 16:47:14 -211.790766 8.787169 BFGS: 228 16:47:15 -212.430878 8.490799 BFGS: 229 16:47:15 -213.051766 8.216934 BFGS: 230 16:47:16 -213.648098 7.885899 BFGS: 231 16:47:17 -214.227142 7.625742 BFGS: 232 16:47:17 -214.777758 7.242362 BFGS: 233 16:47:18 -215.314355 7.006119 BFGS: 234 16:47:19 -215.821072 6.606754 BFGS: 235 16:47:19 -216.311258 6.329929 BFGS: 236 16:47:20 -216.775125 5.960858 BFGS: 237 16:47:20 -217.218738 5.644241 BFGS: 238 16:47:21 -217.642113 5.556965 BFGS: 239 16:47:21 -218.055813 5.524490 BFGS: 240 16:47:22 -218.455272 5.497591 BFGS: 241 16:47:22 -218.837738 5.472163 BFGS: 242 16:47:23 -219.209939 5.447296 BFGS: 243 16:47:23 -219.575491 5.422685 BFGS: 244 16:47:23 -219.936470 5.398221 BFGS: 245 16:47:24 -220.294128 5.373862 BFGS: 246 16:47:24 -220.649249 5.349589 BFGS: 247 16:47:25 -221.002335 5.325393 BFGS: 248 16:47:25 -221.353714 5.301265 BFGS: 249 16:47:26 -221.703601 5.277202 BFGS: 250 16:47:26 -222.052136 5.253199 BFGS: 251 16:47:26 -222.399407 5.229252 BFGS: 252 16:47:27 -222.745467 5.205359 BFGS: 253 16:47:27 -223.090345 5.181518 BFGS: 254 16:47:28 -223.434052 5.157725 BFGS: 255 16:47:28 -223.776585 5.133979 BFGS: 256 16:47:29 -224.117934 5.110278 BFGS: 257 16:47:29 -224.458081 5.086621 BFGS: 258 16:47:29 -224.797003 5.063005 BFGS: 259 16:47:30 -225.134676 5.039431 BFGS: 260 16:47:30 -225.471072 5.015896 BFGS: 261 16:47:31 -225.806164 4.992399 BFGS: 262 16:47:32 -226.139922 4.968940 BFGS: 263 16:47:32 -226.472317 4.945517 BFGS: 264 16:47:33 -226.803320 4.922129 BFGS: 265 16:47:33 -227.132905 4.898777 BFGS: 266 16:47:34 -227.461042 4.875459 BFGS: 267 16:47:35 -227.787707 4.852174 BFGS: 268 16:47:35 -228.112873 4.828922 BFGS: 269 16:47:36 -228.436517 4.805702 BFGS: 270 16:47:36 -228.758616 4.782514 BFGS: 271 16:47:37 -229.079148 4.759357 BFGS: 272 16:47:37 -229.398093 4.736231 BFGS: 273 16:47:38 -229.715432 4.713136 BFGS: 274 16:47:38 -230.031147 4.690070 BFGS: 275 16:47:39 -230.345221 4.667034 BFGS: 276 16:47:40 -230.657639 4.644027 BFGS: 277 16:47:40 -230.968386 4.621049 BFGS: 278 16:47:41 -231.277450 4.598100 BFGS: 279 16:47:42 -231.584817 4.575179 BFGS: 280 16:47:43 -231.890478 4.552286 BFGS: 281 16:47:44 -232.194422 4.529421 BFGS: 282 16:47:45 -232.496640 4.506584 BFGS: 283 16:47:47 -232.797124 4.483774 BFGS: 284 16:47:48 -233.095866 4.460992 BFGS: 285 16:47:49 -233.392860 4.438236 BFGS: 286 16:47:50 -233.688100 4.415508 BFGS: 287 16:47:50 -233.981580 4.392806 BFGS: 288 16:47:51 -234.273298 4.370131 BFGS: 289 16:47:52 -234.563248 4.347482 BFGS: 290 16:47:53 -234.851428 4.324859 BFGS: 291 16:47:54 -235.137836 4.302262 BFGS: 292 16:47:54 -235.422469 4.279692 BFGS: 293 16:47:55 -235.705325 4.257147 BFGS: 294 16:47:56 -235.986405 4.234628 BFGS: 295 16:47:56 -236.265707 4.212134 BFGS: 296 16:47:57 -236.543231 4.189666 BFGS: 297 16:47:58 -236.818977 4.167224 BFGS: 298 16:47:58 -237.092946 4.144807 BFGS: 299 16:47:59 -237.365139 4.122414 BFGS: 300 16:48:00 -237.635557 4.100047 BFGS: 301 16:48:01 -237.904202 4.077705 BFGS: 302 16:48:01 -238.171075 4.055388 BFGS: 303 16:48:02 -238.436179 4.033096 BFGS: 304 16:48:03 -238.699515 4.010828 BFGS: 305 16:48:03 -238.961086 3.988586 BFGS: 306 16:48:04 -239.220896 3.966367 BFGS: 307 16:48:05 -239.478946 3.944173 BFGS: 308 16:48:05 -239.735240 3.922004 BFGS: 309 16:48:06 -239.989780 3.899858 BFGS: 310 16:48:07 -240.242571 3.877737 BFGS: 311 16:48:07 -240.493616 3.855640 BFGS: 312 16:48:08 -240.742918 3.833567 BFGS: 313 16:48:08 -240.990481 3.811518 BFGS: 314 16:48:08 -241.236308 3.789492 BFGS: 315 16:48:09 -241.480404 3.767491 BFGS: 316 16:48:09 -241.722773 3.745513 BFGS: 317 16:48:09 -241.963418 3.723558 BFGS: 318 16:48:09 -242.202344 3.701627 BFGS: 319 16:48:10 -242.439555 3.679720 BFGS: 320 16:48:10 -242.675054 3.657836 BFGS: 321 16:48:10 -242.908847 3.635975 BFGS: 322 16:48:11 -243.140938 3.614136 BFGS: 323 16:48:11 -243.371330 3.592321 BFGS: 324 16:48:11 -243.600029 3.570529 BFGS: 325 16:48:11 -243.827039 3.548760 BFGS: 326 16:48:12 -244.052363 3.527013 BFGS: 327 16:48:12 -244.276008 3.505289 BFGS: 328 16:48:12 -244.497977 3.483587 BFGS: 329 16:48:12 -244.718274 3.461908 BFGS: 330 16:48:13 -244.936905 3.440250 BFGS: 331 16:48:13 -245.153873 3.418615 BFGS: 332 16:48:13 -245.369184 3.397002 BFGS: 333 16:48:13 -245.582842 3.375411 BFGS: 334 16:48:14 -245.794851 3.353841 BFGS: 335 16:48:14 -246.005217 3.332293 BFGS: 336 16:48:14 -246.213944 3.310766 BFGS: 337 16:48:15 -246.421036 3.289261 BFGS: 338 16:48:15 -246.626498 3.267776 BFGS: 339 16:48:15 -246.830334 3.246313 BFGS: 340 16:48:15 -247.032599 3.227501 BFGS: 341 16:48:16 -247.233362 3.209453 BFGS: 342 16:48:16 -247.432795 3.191273 BFGS: 343 16:48:16 -247.631043 3.172997 BFGS: 344 16:48:16 -247.828201 3.154650 BFGS: 345 16:48:17 -248.024328 3.136255 BFGS: 346 16:48:17 -248.219465 3.117827 BFGS: 347 16:48:17 -248.413638 3.099382 BFGS: 348 16:48:18 -248.606862 3.080929 BFGS: 349 16:48:18 -248.799148 3.062480 BFGS: 350 16:48:18 -248.990503 3.044041 BFGS: 351 16:48:18 -249.180928 3.025620 BFGS: 352 16:48:19 -249.370426 3.007223 BFGS: 353 16:48:19 -249.558997 2.988853 BFGS: 354 16:48:19 -249.746640 2.970517 BFGS: 355 16:48:19 -249.933355 2.952217 BFGS: 356 16:48:20 -250.119141 2.933956 BFGS: 357 16:48:20 -250.303997 2.915737 BFGS: 358 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-313.439094 0.540354 BFGS: 2079 16:57:07 -313.451966 0.538838 BFGS: 2080 16:57:07 -313.464883 0.537276 BFGS: 2081 16:57:07 -313.477853 0.535661 BFGS: 2082 16:57:07 -313.490884 0.533981 BFGS: 2083 16:57:08 -313.503985 0.532200 BFGS: 2084 16:57:08 -313.517155 0.530436 BFGS: 2085 16:57:08 -313.530401 0.528707 BFGS: 2086 16:57:08 -313.543734 0.526984 BFGS: 2087 16:57:09 -313.557163 0.525258 BFGS: 2088 16:57:09 -313.570695 0.523524 BFGS: 2089 16:57:09 -313.584337 0.521778 BFGS: 2090 16:57:09 -313.598098 0.520018 BFGS: 2091 16:57:09 -313.611983 0.518244 BFGS: 2092 16:57:10 -313.626000 0.516453 BFGS: 2093 16:57:10 -313.640153 0.514646 BFGS: 2094 16:57:10 -313.654448 0.512822 BFGS: 2095 16:57:10 -313.668891 0.510980 BFGS: 2096 16:57:11 -313.683487 0.513621 BFGS: 2097 16:57:11 -313.698240 0.520875 BFGS: 2098 16:57:11 -313.713154 0.528090 BFGS: 2099 16:57:11 -313.728235 0.535263 BFGS: 2100 16:57:12 -313.743485 0.542391 BFGS: 2101 16:57:12 -313.758908 0.549472 BFGS: 2102 16:57:12 -313.774507 0.556505 BFGS: 2103 16:57:12 -313.790286 0.563486 BFGS: 2104 16:57:13 -313.806247 0.570415 BFGS: 2105 16:57:13 -313.822392 0.577291 BFGS: 2106 16:57:13 -313.838725 0.584110 BFGS: 2107 16:57:13 -313.855246 0.590874 BFGS: 2108 16:57:14 -313.871959 0.597579 BFGS: 2109 16:57:14 -313.888864 0.604226 BFGS: 2110 16:57:14 -313.905963 0.610813 BFGS: 2111 16:57:14 -313.923259 0.617339 BFGS: 2112 16:57:15 -313.940751 0.623804 BFGS: 2113 16:57:15 -313.958441 0.630206 BFGS: 2114 16:57:15 -313.976330 0.636545 BFGS: 2115 16:57:15 -313.994418 0.642821 BFGS: 2116 16:57:16 -314.012707 0.649031 BFGS: 2117 16:57:16 -314.031196 0.655177 BFGS: 2118 16:57:16 -314.049887 0.661257 BFGS: 2119 16:57:16 -314.068778 0.667270 BFGS: 2120 16:57:17 -314.087872 0.673216 BFGS: 2121 16:57:17 -314.107167 0.679094 BFGS: 2122 16:57:17 -314.126664 0.684904 BFGS: 2123 16:57:18 -314.146362 0.690646 BFGS: 2124 16:57:18 -314.166262 0.696318 BFGS: 2125 16:57:18 -314.186362 0.701919 BFGS: 2126 16:57:18 -314.206664 0.707451 BFGS: 2127 16:57:19 -314.227165 0.712911 BFGS: 2128 16:57:19 -314.247866 0.718299 BFGS: 2129 16:57:19 -314.268766 0.723615 BFGS: 2130 16:57:19 -314.289865 0.728858 BFGS: 2131 16:57:20 -314.311161 0.734027 BFGS: 2132 16:57:20 -314.332655 0.739123 BFGS: 2133 16:57:20 -314.354344 0.744143 BFGS: 2134 16:57:21 -314.376228 0.749088 BFGS: 2135 16:57:21 -314.398307 0.753957 BFGS: 2136 16:57:21 -314.420579 0.758749 BFGS: 2137 16:57:22 -314.443043 0.763464 BFGS: 2138 16:57:22 -314.465698 0.768100 BFGS: 2139 16:57:22 -314.488543 0.772658 BFGS: 2140 16:57:22 -314.511576 0.777136 BFGS: 2141 16:57:23 -314.534796 0.781533 BFGS: 2142 16:57:23 -314.558203 0.785850 BFGS: 2143 16:57:23 -314.581793 0.790084 BFGS: 2144 16:57:23 -314.605567 0.794236 BFGS: 2145 16:57:24 -314.629522 0.798304 BFGS: 2146 16:57:24 -314.653657 0.802287 BFGS: 2147 16:57:24 -314.677970 0.806185 BFGS: 2148 16:57:25 -314.702460 0.809997 BFGS: 2149 16:57:25 -314.727125 0.813722 BFGS: 2150 16:57:25 -314.751963 0.817358 BFGS: 2151 16:57:25 -314.776972 0.820906 BFGS: 2152 16:57:26 -314.802150 0.824363 BFGS: 2153 16:57:26 -314.827495 0.827729 BFGS: 2154 16:57:27 -314.853006 0.831002 BFGS: 2155 16:57:27 -314.878680 0.834183 BFGS: 2156 16:57:28 -314.904349 0.837249 BFGS: 2157 16:57:28 -314.929633 0.840157 BFGS: 2158 16:57:28 -314.954550 0.842913 BFGS: 2159 16:57:28 -314.979117 0.845520 BFGS: 2160 16:57:29 -315.003352 0.847986 BFGS: 2161 16:57:29 -315.027269 0.850313 BFGS: 2162 16:57:29 -315.050884 0.852506 BFGS: 2163 16:57:30 -315.074209 0.854570 BFGS: 2164 16:57:30 -315.097257 0.856509 BFGS: 2165 16:57:30 -315.120039 0.858325 BFGS: 2166 16:57:30 -315.142568 0.860023 BFGS: 2167 16:57:31 -315.164852 0.861607 BFGS: 2168 16:57:31 -315.186901 0.863078 BFGS: 2169 16:57:31 -315.208725 0.864441 BFGS: 2170 16:57:31 -315.230332 0.865698 BFGS: 2171 16:57:32 -315.251730 0.866853 BFGS: 2172 16:57:32 -315.272927 0.867907 BFGS: 2173 16:57:32 -315.293929 0.868864 BFGS: 2174 16:57:33 -315.314743 0.869725 BFGS: 2175 16:57:33 -315.335376 0.870493 BFGS: 2176 16:57:34 -315.355833 0.871171 BFGS: 2177 16:57:34 -315.376120 0.871760 BFGS: 2178 16:57:35 -315.396243 0.872262 BFGS: 2179 16:57:35 -315.416206 0.872680 BFGS: 2180 16:57:36 -315.436014 0.873015 BFGS: 2181 16:57:36 -315.455671 0.873269 BFGS: 2182 16:57:37 -315.475182 0.873444 BFGS: 2183 16:57:37 -315.494551 0.873541 BFGS: 2184 16:57:37 -315.513782 0.873562 BFGS: 2185 16:57:38 -315.532878 0.873509 BFGS: 2186 16:57:38 -315.551842 0.873383 BFGS: 2187 16:57:39 -315.570678 0.873184 BFGS: 2188 16:57:39 -315.589390 0.872916 BFGS: 2189 16:57:39 -315.607979 0.872579 BFGS: 2190 16:57:40 -315.626448 0.872173 BFGS: 2191 16:57:40 -315.644801 0.871702 BFGS: 2192 16:57:40 -315.663039 0.871164 BFGS: 2193 16:57:41 -315.681166 0.870563 BFGS: 2194 16:57:41 -315.699183 0.869898 BFGS: 2195 16:57:42 -315.717093 0.869171 BFGS: 2196 16:57:42 -315.734897 0.868383 BFGS: 2197 16:57:42 -315.752598 0.867534 BFGS: 2198 16:57:42 -315.770197 0.866626 BFGS: 2199 16:57:43 -315.787696 0.865660 BFGS: 2200 16:57:43 -315.805097 0.864636 BFGS: 2201 16:57:43 -315.822401 0.863555 BFGS: 2202 16:57:43 -315.839611 0.862418 BFGS: 2203 16:57:44 -315.856726 0.861226 BFGS: 2204 16:57:44 -315.873750 0.859980 BFGS: 2205 16:57:44 -315.890682 0.858680 BFGS: 2206 16:57:44 -315.907525 0.857327 BFGS: 2207 16:57:45 -315.924279 0.855921 BFGS: 2208 16:57:45 -315.940946 0.854464 BFGS: 2209 16:57:45 -315.957526 0.852956 BFGS: 2210 16:57:45 -315.974021 0.851397 BFGS: 2211 16:57:46 -315.990431 0.849789 BFGS: 2212 16:57:46 -316.006758 0.848131 BFGS: 2213 16:57:46 -316.023003 0.846425 BFGS: 2214 16:57:46 -316.039165 0.844671 BFGS: 2215 16:57:46 -316.055247 0.842868 BFGS: 2216 16:57:47 -316.071248 0.841019 BFGS: 2217 16:57:47 -316.087169 0.839123 BFGS: 2218 16:57:47 -316.103011 0.837181 BFGS: 2219 16:57:47 -316.118775 0.835194 BFGS: 2220 16:57:48 -316.134462 0.833161 BFGS: 2221 16:57:48 -316.150071 0.831083 BFGS: 2222 16:57:48 -316.165603 0.828961 BFGS: 2223 16:57:48 -316.181059 0.826795 BFGS: 2224 16:57:48 -316.196439 0.824586 BFGS: 2225 16:57:49 -316.211744 0.822334 BFGS: 2226 16:57:49 -316.226974 0.820038 BFGS: 2227 16:57:49 -316.242129 0.817701 BFGS: 2228 16:57:49 -316.257210 0.815321 BFGS: 2229 16:57:49 -316.272217 0.812900 BFGS: 2230 16:57:50 -316.287151 0.810437 BFGS: 2231 16:57:50 -316.302011 0.807934 BFGS: 2232 16:57:50 -316.316798 0.805390 BFGS: 2233 16:57:50 -316.331512 0.802806 BFGS: 2234 16:57:51 -316.346153 0.800181 BFGS: 2235 16:57:51 -316.360722 0.797518 BFGS: 2236 16:57:51 -316.375219 0.794814 BFGS: 2237 16:57:51 -316.389643 0.792072 BFGS: 2238 16:57:51 -316.403996 0.789291 BFGS: 2239 16:57:52 -316.418276 0.786472 BFGS: 2240 16:57:52 -316.432485 0.783615 BFGS: 2241 16:57:52 -316.446622 0.780720 BFGS: 2242 16:57:52 -316.460687 0.777787 BFGS: 2243 16:57:53 -316.474680 0.774818 BFGS: 2244 16:57:53 -316.488602 0.771811 BFGS: 2245 16:57:53 -316.502453 0.768768 BFGS: 2246 16:57:53 -316.516232 0.765689 BFGS: 2247 16:57:53 -316.529939 0.762573 BFGS: 2248 16:57:54 -316.543575 0.759422 BFGS: 2249 16:57:54 -316.557139 0.756236 BFGS: 2250 16:57:54 -316.570632 0.753014 BFGS: 2251 16:57:54 -316.584052 0.749758 BFGS: 2252 16:57:55 -316.597402 0.746467 BFGS: 2253 16:57:55 -316.610679 0.743142 BFGS: 2254 16:57:55 -316.623884 0.739784 BFGS: 2255 16:57:55 -316.637017 0.736392 BFGS: 2256 16:57:55 -316.650079 0.732967 BFGS: 2257 16:57:56 -316.663068 0.729509 BFGS: 2258 16:57:56 -316.675984 0.726020 BFGS: 2259 16:57:56 -316.688829 0.722498 BFGS: 2260 16:57:56 -316.701600 0.718945 BFGS: 2261 16:57:57 -316.714299 0.715362 BFGS: 2262 16:57:57 -316.726925 0.711748 BFGS: 2263 16:57:57 -316.739479 0.708104 BFGS: 2264 16:57:57 -316.751958 0.704431 BFGS: 2265 16:57:57 -316.764365 0.700729 BFGS: 2266 16:57:58 -316.776698 0.697000 BFGS: 2267 16:57:58 -316.788958 0.693243 BFGS: 2268 16:57:58 -316.801143 0.689460 BFGS: 2269 16:57:58 -316.813255 0.685652 BFGS: 2270 16:57:58 -316.825292 0.681819 BFGS: 2271 16:57:59 -316.837255 0.677963 BFGS: 2272 16:57:59 -316.849144 0.674085 BFGS: 2273 16:57:59 -316.860958 0.670187 BFGS: 2274 16:57:59 -316.872697 0.666269 BFGS: 2275 16:57:59 -316.884361 0.662335 BFGS: 2276 16:58:00 -316.895950 0.658386 BFGS: 2277 16:58:00 -316.907464 0.654425 BFGS: 2278 16:58:00 -316.918902 0.650456 BFGS: 2279 16:58:00 -316.930265 0.646482 BFGS: 2280 16:58:00 -316.941552 0.642510 BFGS: 2281 16:58:01 -316.952763 0.638545 BFGS: 2282 16:58:01 -316.963899 0.634598 BFGS: 2283 16:58:01 -316.974960 0.630685 BFGS: 2284 16:58:01 -316.985945 0.626830 BFGS: 2285 16:58:01 -316.996856 0.623086 BFGS: 2286 16:58:02 -317.007693 0.619556 BFGS: 2287 16:58:02 -317.018457 0.616005 BFGS: 2288 16:58:02 -317.029146 0.612147 BFGS: 2289 16:58:02 -317.039760 0.608081 BFGS: 2290 16:58:03 -317.050297 0.603863 BFGS: 2291 16:58:03 -317.060756 0.599518 BFGS: 2292 16:58:03 -317.071137 0.595063 BFGS: 2293 16:58:03 -317.081438 0.590507 BFGS: 2294 16:58:03 -317.091659 0.585858 BFGS: 2295 16:58:04 -317.101799 0.581119 BFGS: 2296 16:58:04 -317.111857 0.576296 BFGS: 2297 16:58:04 -317.121832 0.571392 BFGS: 2298 16:58:04 -317.131725 0.566408 BFGS: 2299 16:58:04 -317.141533 0.561347 BFGS: 2300 16:58:05 -317.151257 0.556211 BFGS: 2301 16:58:05 -317.160895 0.551001 BFGS: 2302 16:58:05 -317.170447 0.545719 BFGS: 2303 16:58:05 -317.179913 0.540364 BFGS: 2304 16:58:05 -317.189290 0.534939 BFGS: 2305 16:58:06 -317.198579 0.529444 BFGS: 2306 16:58:06 -317.207778 0.523879 BFGS: 2307 16:58:06 -317.216888 0.518244 BFGS: 2308 16:58:06 -317.225907 0.512541 BFGS: 2309 16:58:07 -317.234833 0.506769 BFGS: 2310 16:58:07 -317.243668 0.500929 BFGS: 2311 16:58:07 -317.252409 0.495020 BFGS: 2312 16:58:07 -317.261056 0.489044 BFGS: 2313 16:58:07 -317.269607 0.482999 BFGS: 2314 16:58:08 -317.278063 0.476887 BFGS: 2315 16:58:08 -317.286422 0.470706 BFGS: 2316 16:58:08 -317.294683 0.464457 BFGS: 2317 16:58:08 -317.302846 0.458140 BFGS: 2318 16:58:08 -317.310909 0.451754 BFGS: 2319 16:58:09 -317.318872 0.445299 BFGS: 2320 16:58:09 -317.326734 0.438775 BFGS: 2321 16:58:09 -317.334493 0.432182 BFGS: 2322 16:58:09 -317.342149 0.425519 BFGS: 2323 16:58:10 -317.349701 0.418786 BFGS: 2324 16:58:10 -317.357148 0.411982 BFGS: 2325 16:58:10 -317.364488 0.405108 BFGS: 2326 16:58:10 -317.371721 0.398162 BFGS: 2327 16:58:10 -317.378846 0.391143 BFGS: 2328 16:58:11 -317.385862 0.384052 BFGS: 2329 16:58:11 -317.392767 0.376888 BFGS: 2330 16:58:11 -317.399561 0.369650 BFGS: 2331 16:58:11 -317.406243 0.362337 BFGS: 2332 16:58:11 -317.412810 0.354948 BFGS: 2333 16:58:12 -317.419263 0.347484 BFGS: 2334 16:58:12 -317.425600 0.339942 BFGS: 2335 16:58:12 -317.431820 0.332322 BFGS: 2336 16:58:12 -317.437921 0.324623 BFGS: 2337 16:58:13 -317.443903 0.316843 BFGS: 2338 16:58:13 -317.449764 0.308983 BFGS: 2339 16:58:13 -317.455503 0.301040 BFGS: 2340 16:58:13 -317.461118 0.293013 BFGS: 2341 16:58:14 -317.466609 0.284901 BFGS: 2342 16:58:14 -317.471973 0.276702 BFGS: 2343 16:58:15 -317.477210 0.268415 BFGS: 2344 16:58:15 -317.482318 0.260038 BFGS: 2345 16:58:15 -317.487296 0.251569 BFGS: 2346 16:58:16 -317.492141 0.243006 BFGS: 2347 16:58:16 -317.496853 0.234348 BFGS: 2348 16:58:16 -317.501430 0.225591 BFGS: 2349 16:58:17 -317.505870 0.216734 BFGS: 2350 16:58:17 -317.510172 0.207773 BFGS: 2351 16:58:17 -317.514333 0.198705 BFGS: 2352 16:58:17 -317.518353 0.189528 BFGS: 2353 16:58:18 -317.522228 0.180238 BFGS: 2354 16:58:18 -317.525958 0.170830 BFGS: 2355 16:58:18 -317.529539 0.161300 BFGS: 2356 16:58:19 -317.532971 0.151644 BFGS: 2357 16:58:19 -317.536251 0.141855 BFGS: 2358 16:58:19 -317.539375 0.131927 BFGS: 2359 16:58:19 -317.542343 0.126984 BFGS: 2360 16:58:20 -317.545152 0.124782 BFGS: 2361 16:58:20 -317.547798 0.122520 BFGS: 2362 16:58:20 -317.550279 0.120194 BFGS: 2363 16:58:21 -317.552592 0.117796 BFGS: 2364 16:58:21 -317.554733 0.115319 BFGS: 2365 16:58:21 -317.556700 0.112753 BFGS: 2366 16:58:21 -317.558489 0.110084 BFGS: 2367 16:58:22 -317.560095 0.107296 BFGS: 2368 16:58:22 -317.561515 0.104365 BFGS: 2369 16:58:22 -317.562745 0.101255 BFGS: 2370 16:58:23 -317.563782 0.097911 BFGS: 2371 16:58:23 -317.564624 0.094232 BFGS: 2372 16:58:23 -317.565278 0.090000 BFGS: 2373 16:58:23 -317.565790 0.084514 BFGS: 2374 16:58:24 -317.566182 0.081142 BFGS: 2375 16:58:24 -317.567599 0.075985 BFGS: 2376 16:58:24 -317.568944 0.084218 BFGS: 2377 16:58:25 -317.569990 0.086444 BFGS: 2378 16:58:25 -317.570927 0.086333 BFGS: 2379 16:58:25 -317.571788 0.084999 BFGS: 2380 16:58:25 -317.572582 0.082958 BFGS: 2381 16:58:26 -317.573309 0.080491 BFGS: 2382 16:58:26 -317.573970 0.077766 BFGS: 2383 16:58:26 -317.574563 0.074886 BFGS: 2384 16:58:27 -317.575089 0.071913 BFGS: 2385 16:58:27 -317.575546 0.068887 BFGS: 2386 16:58:27 -317.575935 0.065833 BFGS: 2387 16:58:27 -317.576255 0.062769 BFGS: 2388 16:58:28 -317.576506 0.059706 BFGS: 2389 16:58:28 -317.576688 0.056654 BFGS: 2390 16:58:28 -317.576802 0.053626 BFGS: 2391 16:58:28 -317.576849 0.050647 BFGS: 2392 16:58:29 -317.576856 0.050269 BFGS: 2393 16:58:29 -317.576886 0.049449 BFGS: 2394 16:58:29 -317.576936 0.049370 BFGS: 2395 16:58:29 -317.577020 0.051011 BFGS: 2396 16:58:30 -317.577094 0.054295 BFGS: 2397 16:58:30 -317.577133 0.057040 BFGS: 2398 16:58:30 -317.577156 0.058204 BFGS: 2399 16:58:30 -317.577193 0.058788 BFGS: 2400 16:58:31 -317.577279 0.058313 BFGS: 2401 16:58:31 -317.577460 0.054955 BFGS: 2402 16:58:32 -317.577765 0.046861 BFGS: 2403 16:58:32 -317.578292 0.028160 BFGS: 2404 16:58:32 -317.578701 0.035387 BFGS: 2405 16:58:32 -317.578874 0.034724 BFGS: 2406 16:58:33 -317.578936 0.030293 BFGS: 2407 16:58:33 -317.578970 0.025398 BFGS: 2408 16:58:33 -317.579030 0.015312 BFGS: 2409 16:58:33 -317.579086 0.004280 BFGS: 2410 16:58:34 -317.579113 0.001249 BFGS: 2411 16:58:34 -317.579118 0.000850 BFGS: 2412 16:58:34 -317.579118 0.000115 BFGS: 2413 16:58:34 -317.579118 0.000052 BFGS: 2414 16:58:34 -317.579118 0.000025 BFGS: 2415 16:58:35 -317.579118 0.000007 BFGS: 2416 16:58:35 -317.579118 0.000001 BFGS: 2417 16:58:35 -317.579118 0.000000 BFGS: 2418 16:58:35 -317.579118 0.000000 Minimization converged after 2418 steps. Maximum force component: 5.316242898375027e-10 eV/Angstrom Maximum stress component: 1.8643789726591184e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[1.25000000e-01 1.25000000e-01 1.25000000e-01] [8.75000000e-01 8.75000000e-01 1.25000000e-01] [8.75000000e-01 1.25000000e-01 8.75000000e-01] [1.25000000e-01 8.75000000e-01 8.75000000e-01] [3.75000000e-01 3.75000000e-01 1.25000000e-01] [3.75000000e-01 1.25000000e-01 3.75000000e-01] [1.25000000e-01 3.75000000e-01 3.75000000e-01] [1.25000000e-01 6.25000000e-01 6.25000000e-01] [8.75000000e-01 3.75000000e-01 6.25000000e-01] [8.75000000e-01 6.25000000e-01 3.75000000e-01] [3.75000000e-01 8.75000000e-01 6.25000000e-01] [3.75000000e-01 6.25000000e-01 8.75000000e-01] [6.25000000e-01 1.25000000e-01 6.25000000e-01] [6.25000000e-01 8.75000000e-01 3.75000000e-01] [6.25000000e-01 3.75000000e-01 8.75000000e-01] [6.25000000e-01 6.25000000e-01 1.25000000e-01] [3.02427896e-01 2.92741290e-32 6.25934042e-32] [6.97572104e-01 2.92742283e-32 6.25910691e-32] [9.47572104e-01 2.50000000e-01 2.50000000e-01] [5.52427896e-01 2.50000000e-01 2.50000000e-01] [3.02427896e-01 5.00000000e-01 5.00000000e-01] [6.97572104e-01 5.00000000e-01 5.00000000e-01] [9.47572104e-01 7.50000000e-01 7.50000000e-01] [5.52427896e-01 7.50000000e-01 7.50000000e-01] [8.02427896e-01 2.92745255e-32 5.00000000e-01] [1.97572104e-01 2.92740552e-32 5.00000000e-01] [4.47572104e-01 2.50000000e-01 7.50000000e-01] [5.24278957e-02 2.50000000e-01 7.50000000e-01] [8.02427896e-01 5.00000000e-01 6.29785474e-32] [1.97572104e-01 5.00000000e-01 5.98959006e-32] [4.47572104e-01 7.50000000e-01 2.50000000e-01] [5.24278957e-02 7.50000000e-01 2.50000000e-01] [0.00000000e+00 1.86356582e-01 6.25927232e-32] [0.00000000e+00 8.13643418e-01 6.25927232e-32] [2.50000000e-01 6.36434178e-02 2.50000000e-01] [2.50000000e-01 4.36356582e-01 2.50000000e-01] [0.00000000e+00 6.86356582e-01 5.00000000e-01] [0.00000000e+00 3.13643418e-01 5.00000000e-01] [2.50000000e-01 5.63643418e-01 7.50000000e-01] [2.50000000e-01 9.36356582e-01 7.50000000e-01] [5.00000000e-01 1.86356582e-01 5.00000000e-01] [5.00000000e-01 8.13643418e-01 5.00000000e-01] [7.50000000e-01 6.36434178e-02 7.50000000e-01] [7.50000000e-01 4.36356582e-01 7.50000000e-01] [5.00000000e-01 6.86356582e-01 6.25927232e-32] [5.00000000e-01 3.13643418e-01 6.25927232e-32] [7.50000000e-01 5.63643418e-01 2.50000000e-01] [7.50000000e-01 9.36356582e-01 2.50000000e-01]] cellpar = Cell([9.662371886142667, 15.28118269724608, 4.860132354850927]) forces = [[ 1.90556686e-30 -7.53420476e-30 -7.18869077e-30] [ 0.00000000e+00 1.05478867e-29 5.75095261e-30] [ 1.14334011e-29 9.04104571e-30 5.75095261e-30] [ 4.76391715e-30 1.58218300e-29 -1.29396434e-29] [-1.39940066e-29 2.26026143e-30 1.43773815e-30] [ 1.71501017e-29 1.35615686e-29 -2.87547631e-30] [ 3.81113372e-30 0.00000000e+00 0.00000000e+00] [ 7.62226743e-30 -9.04104571e-30 -1.91698420e-30] [-1.14334011e-29 0.00000000e+00 0.00000000e+00] [ 1.52445349e-29 1.20547276e-29 0.00000000e+00] [-9.52783429e-31 4.52052286e-30 2.87547631e-30] [ 1.90556686e-29 3.39039214e-30 9.58492102e-31] [ 1.90556686e-30 -4.52052286e-30 1.72528578e-29] [ 3.33474200e-30 8.47598035e-30 -1.91698420e-30] [ 9.52783429e-30 -1.13013071e-29 4.79246051e-30] [ 1.14334011e-29 -8.28762524e-30 7.66793682e-30] [-2.10680837e-10 -5.27394333e-30 -1.53358736e-29] [ 2.10680837e-10 4.52052286e-30 -9.58492102e-30] [ 2.10680837e-10 -3.76710238e-30 1.29396434e-29] [-2.10680837e-10 9.04104571e-30 1.53358736e-29] [-2.10680837e-10 -6.02736381e-30 3.83396841e-30] [ 2.10680837e-10 1.50684095e-30 -3.35472236e-30] [ 2.10680837e-10 0.00000000e+00 -1.15019052e-29] [-2.10680837e-10 0.00000000e+00 0.00000000e+00] [-2.10680837e-10 -9.04104571e-30 -3.83396841e-30] [ 2.10680837e-10 5.65065357e-31 -1.53358736e-29] [ 2.10680837e-10 -6.02736381e-30 1.53358736e-29] [-2.10680837e-10 1.20547276e-29 1.15019052e-29] [-2.10680837e-10 -3.01368190e-30 7.66793682e-30] [ 2.10680837e-10 -6.02736381e-30 -3.83396841e-30] [ 2.10680837e-10 -6.02736381e-30 -3.83396841e-30] [-2.10680837e-10 -6.02736381e-30 7.66793682e-30] [ 3.81113372e-30 5.31624290e-10 1.62943657e-29] [-9.52783429e-31 -5.31624290e-10 9.10567497e-30] [ 0.00000000e+00 -5.31624290e-10 1.53358736e-29] [ 0.00000000e+00 5.31624290e-10 0.00000000e+00] [ 3.81113372e-30 5.31624290e-10 -5.75095261e-30] [ 0.00000000e+00 -5.31624290e-10 -3.83396841e-30] [ 3.81113372e-30 -5.31624290e-10 -1.34188894e-29] [-3.81113372e-30 5.31624290e-10 -1.53358736e-29] [ 7.62226743e-30 5.31624290e-10 -1.53358736e-29] [ 1.07188136e-30 -5.31624290e-10 2.39623026e-30] [-3.81113372e-30 -5.31624290e-10 -1.62943657e-29] [-3.81113372e-30 5.31624290e-10 -9.58492102e-30] [-7.62226743e-30 5.31624290e-10 1.34188894e-29] [ 3.33474200e-30 -5.31624290e-10 1.53358736e-29] [ 0.00000000e+00 -5.31624290e-10 1.15019052e-29] [-3.81113372e-30 5.31624290e-10 3.83396841e-30]] stress = [-1.86437897e-11 -1.60987872e-11 6.61736727e-13 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -6.616231623810702 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0