element(s): ['O', 'Si'] AFLOW prototype label: A2B_oI24_24_bcd_2a Parameter names: ['a', 'b/a', 'c/a', 'x1', 'x2', 'y3', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['15.4969', '0.3023637', '0.27456459', '0.44023615', '0.18693577', '0.82241812', '0.59347962', '0.12042948', '0.1663637', '0.012009195'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[0. 0.25 0.92758188] [0.25 0.34347962 0. ] [0.37042948 0.76200919 0.0836363 ] [0.69023615 0. 0.25 ] [0.43693577 0. 0.25 ]] spacegroup = 24 cell = [[15.4969, 0, 0], [0, 4.2549, 0], [0, 0, 4.6857]] ========================================= Step Time Energy fmax BFGS: 0 14:22:20 -137.575383 23.386155 BFGS: 1 14:22:20 -152.454758 16.513651 BFGS: 2 14:22:20 -161.762063 11.933240 BFGS: 3 14:22:20 -168.005275 8.064799 BFGS: 4 14:22:20 -171.033658 5.935563 BFGS: 5 14:22:20 -172.915244 3.164521 BFGS: 6 14:22:21 -173.751749 3.852731 BFGS: 7 14:22:21 -174.368990 4.281506 BFGS: 8 14:22:21 -174.917456 4.600547 BFGS: 9 14:22:21 -175.440301 4.860877 BFGS: 10 14:22:21 -175.954132 5.086852 BFGS: 11 14:22:21 -176.466050 5.291367 BFGS: 12 14:22:21 -176.979234 5.482058 BFGS: 13 14:22:21 -177.494928 5.663895 BFGS: 14 14:22:21 -178.013118 5.840540 BFGS: 15 14:22:21 -178.532040 6.022407 BFGS: 16 14:22:21 -179.053318 6.196305 BFGS: 17 14:22:22 -179.576400 6.368116 BFGS: 18 14:22:22 -180.101998 6.537839 BFGS: 19 14:22:22 -180.631450 6.705287 BFGS: 20 14:22:22 -181.164503 6.870319 BFGS: 21 14:22:22 -181.701912 7.033240 BFGS: 22 14:22:22 -182.244755 7.194179 BFGS: 23 14:22:22 -182.794454 7.352153 BFGS: 24 14:22:22 -183.350460 7.507763 BFGS: 25 14:22:22 -183.913498 7.661037 BFGS: 26 14:22:22 -184.484432 7.812119 BFGS: 27 14:22:23 -185.064669 7.960948 BFGS: 28 14:22:23 -185.654188 8.107590 BFGS: 29 14:22:23 -186.253757 8.252131 BFGS: 30 14:22:23 -186.864260 8.401089 BFGS: 31 14:22:23 -187.486700 8.543376 BFGS: 32 14:22:23 -188.122395 8.704897 BFGS: 33 14:22:23 -188.770034 8.841875 BFGS: 34 14:22:23 -189.432479 8.983628 BFGS: 35 14:22:23 -190.110043 9.125196 BFGS: 36 14:22:23 -190.803644 9.267768 BFGS: 37 14:22:24 -191.515001 9.398143 BFGS: 38 14:22:24 -192.245243 9.532802 BFGS: 39 14:22:24 -192.995399 9.660289 BFGS: 40 14:22:24 -193.766128 9.795665 BFGS: 41 14:22:24 -194.558423 9.920506 BFGS: 42 14:22:24 -195.374250 10.043351 BFGS: 43 14:22:24 -196.214142 10.164044 BFGS: 44 14:22:24 -197.079831 10.283631 BFGS: 45 14:22:24 -197.973619 10.399730 BFGS: 46 14:22:24 -198.896312 10.513060 BFGS: 47 14:22:24 -199.850186 10.630721 BFGS: 48 14:22:24 -200.837156 10.740498 BFGS: 49 14:22:24 -201.859993 10.843207 BFGS: 50 14:22:24 -202.920199 10.943492 BFGS: 51 14:22:25 -204.020269 11.037162 BFGS: 52 14:22:25 -205.162668 11.125275 BFGS: 53 14:22:25 -206.350133 11.215156 BFGS: 54 14:22:25 -207.584577 11.295421 BFGS: 55 14:22:25 -208.869877 11.361670 BFGS: 56 14:22:25 -210.208241 11.416012 BFGS: 57 14:22:25 -211.600545 11.455255 BFGS: 58 14:22:25 -213.049586 11.488771 BFGS: 59 14:22:25 -214.553412 11.498811 BFGS: 60 14:22:25 -216.111630 11.479455 BFGS: 61 14:22:26 -217.715782 11.427747 BFGS: 62 14:22:26 -219.357309 11.340845 BFGS: 63 14:22:26 -221.022339 11.194412 BFGS: 64 14:22:26 -222.675622 10.982544 BFGS: 65 14:22:26 -224.266738 10.698661 BFGS: 66 14:22:27 -225.747273 10.357450 BFGS: 67 14:22:27 -227.092377 9.990171 BFGS: 68 14:22:27 -228.306006 9.617743 BFGS: 69 14:22:27 -229.416884 9.279513 BFGS: 70 14:22:27 -230.458312 8.985107 BFGS: 71 14:22:27 -231.456186 9.098950 BFGS: 72 14:22:28 -232.428175 9.236823 BFGS: 73 14:22:28 -233.384246 9.378975 BFGS: 74 14:22:28 -234.332615 9.528144 BFGS: 75 14:22:28 -235.277517 9.683429 BFGS: 76 14:22:28 -236.221412 9.844049 BFGS: 77 14:22:28 -237.165578 10.009327 BFGS: 78 14:22:29 -238.110538 10.178937 BFGS: 79 14:22:29 -239.055924 10.351881 BFGS: 80 14:22:29 -240.001974 10.536857 BFGS: 81 14:22:29 -240.949123 10.725840 BFGS: 82 14:22:29 -241.892046 10.907530 BFGS: 83 14:22:29 -242.833789 11.102233 BFGS: 84 14:22:30 -243.776265 11.284768 BFGS: 85 14:22:30 -244.717285 11.471138 BFGS: 86 14:22:30 -245.658078 11.662310 BFGS: 87 14:22:30 -246.594017 11.858465 BFGS: 88 14:22:30 -247.527219 12.335896 BFGS: 89 14:22:30 -248.457912 13.060156 BFGS: 90 14:22:30 -249.384346 13.803686 BFGS: 91 14:22:30 -250.306159 14.566405 BFGS: 92 14:22:31 -251.222857 15.347543 BFGS: 93 14:22:31 -252.134917 16.147978 BFGS: 94 14:22:31 -253.041745 16.967705 BFGS: 95 14:22:31 -253.942197 17.809133 BFGS: 96 14:22:31 -254.835897 18.662969 BFGS: 97 14:22:31 -255.724379 19.533692 BFGS: 98 14:22:31 -256.604530 20.425103 BFGS: 99 14:22:32 -257.476375 21.332905 BFGS: 100 14:22:32 -258.338985 22.255110 BFGS: 101 14:22:32 -259.192784 23.193093 BFGS: 102 14:22:32 -260.037913 24.148506 BFGS: 103 14:22:32 -260.874038 25.113872 BFGS: 104 14:22:32 -261.699259 26.089324 BFGS: 105 14:22:32 -262.515016 27.076766 BFGS: 106 14:22:33 -263.320865 28.075775 BFGS: 107 14:22:33 -264.117035 29.082861 BFGS: 108 14:22:33 -264.903530 30.090412 BFGS: 109 14:22:33 -265.680542 31.109044 BFGS: 110 14:22:33 -266.446690 32.132169 BFGS: 111 14:22:33 -267.202628 33.153703 BFGS: 112 14:22:33 -267.946852 34.183246 BFGS: 113 14:22:34 -268.681215 35.214939 BFGS: 114 14:22:34 -269.406057 36.247893 BFGS: 115 14:22:34 -270.121756 37.281101 BFGS: 116 14:22:34 -270.829049 38.317985 BFGS: 117 14:22:34 -271.528283 39.349833 BFGS: 118 14:22:34 -272.221571 40.386833 BFGS: 119 14:22:35 -272.908261 41.415641 BFGS: 120 14:22:35 -273.590170 42.445924 BFGS: 121 14:22:35 -274.267481 43.475579 BFGS: 122 14:22:35 -274.940726 44.503691 BFGS: 123 14:22:35 -275.609963 45.522957 BFGS: 124 14:22:35 -276.274773 46.552829 BFGS: 125 14:22:36 -276.937009 47.577400 BFGS: 126 14:22:36 -277.598219 48.613456 BFGS: 127 14:22:36 -278.257451 49.646603 BFGS: 128 14:22:36 -278.915011 50.689999 BFGS: 129 14:22:36 -279.570795 51.731976 BFGS: 130 14:22:37 -280.224713 52.781644 BFGS: 131 14:22:37 -280.877321 53.832244 BFGS: 132 14:22:37 -281.528204 54.889951 BFGS: 133 14:22:37 -282.177018 55.948538 BFGS: 134 14:22:37 -282.824696 57.013726 BFGS: 135 14:22:37 -283.470568 58.076441 BFGS: 136 14:22:38 -284.114259 59.146588 BFGS: 137 14:22:38 -284.756516 60.216846 BFGS: 138 14:22:38 -285.396866 61.290519 BFGS: 139 14:22:38 -286.036547 62.364418 BFGS: 140 14:22:38 -286.676553 63.443801 BFGS: 141 14:22:38 -287.317730 64.529501 BFGS: 142 14:22:39 -287.959479 65.617723 BFGS: 143 14:22:39 -288.605791 66.714880 BFGS: 144 14:22:39 -289.256299 67.832210 BFGS: 145 14:22:39 -289.911518 68.957791 BFGS: 146 14:22:39 -290.570158 70.106079 BFGS: 147 14:22:39 -291.236851 71.277173 BFGS: 148 14:22:40 -291.936987 72.483071 BFGS: 149 14:22:40 -292.702580 73.665433 BFGS: 150 14:22:40 -293.580640 74.945345 BFGS: 151 14:22:40 -294.622513 76.024414 BFGS: 152 14:22:40 -295.984345 77.863395 BFGS: 153 14:22:41 -297.336059 79.643884 BFGS: 154 14:22:41 -298.574344 81.776362 BFGS: 155 14:22:41 -299.858368 82.952658 BFGS: 156 14:22:41 -301.000655 83.924153 BFGS: 157 14:22:41 -302.010028 84.707985 BFGS: 158 14:22:41 -302.912241 85.346765 BFGS: 159 14:22:42 -303.733295 85.891025 BFGS: 160 14:22:42 -304.498604 86.376267 BFGS: 161 14:22:42 -305.225209 86.828358 BFGS: 162 14:22:42 -305.926057 87.263508 BFGS: 163 14:22:42 -306.611085 87.692724 BFGS: 164 14:22:43 -307.285283 88.131242 BFGS: 165 14:22:43 -307.954658 88.582755 BFGS: 166 14:22:43 -308.620791 89.035443 BFGS: 167 14:22:43 -309.289225 89.500807 BFGS: 168 14:22:44 -309.963781 89.977575 BFGS: 169 14:22:44 -310.648602 90.463429 BFGS: 170 14:22:44 -311.349227 90.959645 BFGS: 171 14:22:44 -312.075445 91.453056 BFGS: 172 14:22:44 -312.839133 91.933695 BFGS: 173 14:22:44 -313.658016 92.384460 BFGS: 174 14:22:45 -314.556127 92.781225 BFGS: 175 14:22:45 -315.568824 93.086695 BFGS: 176 14:22:45 -316.743834 93.255797 BFGS: 177 14:22:45 -318.150505 93.206365 BFGS: 178 14:22:45 -319.891417 92.837406 BFGS: 179 14:22:45 -322.104143 92.007940 BFGS: 180 14:22:45 -324.973884 90.551271 BFGS: 181 14:22:46 -328.586895 88.369032 BFGS: 182 14:22:46 -332.143882 86.025433 BFGS: 183 14:22:46 -335.661236 83.643713 BFGS: 184 14:22:46 -339.160210 81.298282 BFGS: 185 14:22:46 -342.632855 79.048949 BFGS: 186 14:22:47 -346.095742 76.901999 BFGS: 187 14:22:47 -349.536794 74.889605 BFGS: 188 14:22:47 -352.984671 72.976059 BFGS: 189 14:22:47 -356.411438 71.172012 BFGS: 190 14:22:47 -359.871161 69.427574 BFGS: 191 14:22:48 -363.327175 67.767733 BFGS: 192 14:22:48 -366.824549 66.124843 BFGS: 193 14:22:48 -370.303814 64.529456 BFGS: 194 14:22:48 -373.805660 62.906226 BFGS: 195 14:22:48 -377.246893 61.309910 BFGS: 196 14:22:48 -380.682179 59.647111 BFGS: 197 14:22:48 -384.021175 57.992155 BFGS: 198 14:22:48 -387.361759 56.239302 BFGS: 199 14:22:49 -390.618333 54.546158 BFGS: 200 14:22:49 -393.918137 52.757538 BFGS: 201 14:22:49 -397.149746 51.100931 BFGS: 202 14:22:49 -400.468075 49.350974 BFGS: 203 14:22:50 -403.733952 47.796136 BFGS: 204 14:22:50 -407.132125 46.147453 BFGS: 205 14:22:50 -410.506919 44.737560 BFGS: 206 14:22:50 -414.057406 43.263913 BFGS: 207 14:22:51 -417.642766 42.024651 BFGS: 208 14:22:51 -421.458186 40.786834 BFGS: 209 14:22:51 -425.411605 39.774716 BFGS: 210 14:22:52 -429.662234 38.851008 BFGS: 211 14:22:52 -433.774540 38.168968 BFGS: 212 14:22:52 -437.780321 37.632344 BFGS: 213 14:22:52 -441.676709 37.182442 BFGS: 214 14:22:52 -445.851538 36.539577 BFGS: 215 14:22:53 -449.807644 35.604675 BFGS: 216 14:22:53 -452.912080 34.450935 BFGS: 217 14:22:53 -455.458273 33.140051 BFGS: 218 14:22:54 -457.894348 31.694410 BFGS: 219 14:22:54 -460.299793 30.179210 BFGS: 220 14:22:54 -462.651164 28.662797 BFGS: 221 14:22:54 -464.940208 27.195217 BFGS: 222 14:22:55 -467.170266 25.808034 BFGS: 223 14:22:55 -469.351558 25.277071 BFGS: 224 14:22:55 -471.508399 25.479562 BFGS: 225 14:22:56 -473.674189 25.673848 BFGS: 226 14:22:56 -475.864437 25.864579 BFGS: 227 14:22:56 -477.993042 26.035879 BFGS: 228 14:22:56 -480.075207 26.208674 BFGS: 229 14:22:56 -482.117844 26.375272 BFGS: 230 14:22:56 -484.125316 26.529071 BFGS: 231 14:22:56 -486.102463 26.671620 BFGS: 232 14:22:56 -488.049194 26.799042 BFGS: 233 14:22:57 -489.960749 26.911328 BFGS: 234 14:22:57 -491.829886 27.002520 BFGS: 235 14:22:57 -493.644373 27.079203 BFGS: 236 14:22:57 -495.387166 27.117627 BFGS: 237 14:22:57 -497.053166 27.126296 BFGS: 238 14:22:58 -498.688729 27.095417 BFGS: 239 14:22:58 -500.372250 27.031350 BFGS: 240 14:22:58 -502.119657 26.937908 BFGS: 241 14:22:58 -503.944546 26.826009 BFGS: 242 14:22:59 -505.861889 26.652704 BFGS: 243 14:22:59 -507.891781 26.419437 BFGS: 244 14:22:59 -510.050237 26.134566 BFGS: 245 14:23:00 -512.350273 25.792004 BFGS: 246 14:23:00 -514.800560 25.374023 BFGS: 247 14:23:00 -517.405703 24.886374 BFGS: 248 14:23:01 -520.152086 24.328500 BFGS: 249 14:23:01 -522.877511 23.721975 BFGS: 250 14:23:01 -525.633431 23.070625 BFGS: 251 14:23:01 -528.461697 22.374935 BFGS: 252 14:23:02 -531.379137 21.627963 BFGS: 253 14:23:02 -534.376621 20.831209 BFGS: 254 14:23:02 -537.332939 20.044423 BFGS: 255 14:23:02 -540.037268 19.360504 BFGS: 256 14:23:03 -542.434187 18.829094 BFGS: 257 14:23:03 -544.693014 18.413185 BFGS: 258 14:23:04 -546.874983 18.121569 BFGS: 259 14:23:04 -549.078522 17.942767 BFGS: 260 14:23:04 -551.222814 17.818165 BFGS: 261 14:23:04 -553.402084 17.722062 BFGS: 262 14:23:05 -555.346575 17.563565 BFGS: 263 14:23:05 -557.281190 17.372610 BFGS: 264 14:23:05 -558.882938 17.080666 BFGS: 265 14:23:05 -560.447109 16.771193 BFGS: 266 14:23:06 -561.765701 16.394855 BFGS: 267 14:23:06 -562.997437 16.008514 BFGS: 268 14:23:06 -564.065247 15.578675 BFGS: 269 14:23:06 -565.038051 15.144397 BFGS: 270 14:23:07 -565.906690 14.666413 BFGS: 271 14:23:07 -566.690786 14.171342 BFGS: 272 14:23:07 -567.404061 13.648394 BFGS: 273 14:23:08 -568.056336 13.100272 BFGS: 274 14:23:08 -568.658534 12.528770 BFGS: 275 14:23:08 -569.218813 11.926542 BFGS: 276 14:23:09 -569.744212 11.316436 BFGS: 277 14:23:09 -570.240554 11.399625 BFGS: 278 14:23:09 -570.712468 11.460077 BFGS: 279 14:23:09 -571.163836 11.505834 BFGS: 280 14:23:10 -571.597884 11.537705 BFGS: 281 14:23:10 -572.015856 11.534679 BFGS: 282 14:23:10 -572.419527 11.500652 BFGS: 283 14:23:10 -572.809356 11.431001 BFGS: 284 14:23:11 -573.185680 11.324783 BFGS: 285 14:23:11 -573.547804 11.168725 BFGS: 286 14:23:11 -573.895065 10.965808 BFGS: 287 14:23:11 -574.225949 10.702639 BFGS: 288 14:23:12 -574.538813 10.372608 BFGS: 289 14:23:12 -574.832765 9.975539 BFGS: 290 14:23:12 -575.106279 9.508217 BFGS: 291 14:23:13 -575.356934 8.973333 BFGS: 292 14:23:13 -575.585063 8.351405 BFGS: 293 14:23:13 -575.791599 7.644800 BFGS: 294 14:23:14 -575.979717 6.818231 BFGS: 295 14:23:14 -576.151918 5.936628 BFGS: 296 14:23:14 -576.303926 5.342792 BFGS: 297 14:23:14 -576.497827 4.845272 BFGS: 298 14:23:15 -576.638075 4.827631 BFGS: 299 14:23:15 -576.768872 4.628235 BFGS: 300 14:23:16 -576.897832 4.574290 BFGS: 301 14:23:16 -577.059213 4.265053 BFGS: 302 14:23:16 -577.207099 3.588132 BFGS: 303 14:23:16 -577.321340 3.251342 BFGS: 304 14:23:17 -577.385910 3.505512 BFGS: 305 14:23:17 -577.431552 3.743071 BFGS: 306 14:23:18 -577.506979 3.987523 BFGS: 307 14:23:18 -577.598705 3.858641 BFGS: 308 14:23:19 -577.689247 3.771946 BFGS: 309 14:23:19 -577.748809 3.653351 BFGS: 310 14:23:20 -577.780503 3.415177 BFGS: 311 14:23:20 -577.794726 3.217424 BFGS: 312 14:23:20 -577.803956 2.985765 BFGS: 313 14:23:21 -577.807606 2.963164 BFGS: 314 14:23:21 -577.818341 2.831103 BFGS: 315 14:23:22 -577.832873 2.639915 BFGS: 316 14:23:22 -577.850297 2.424821 BFGS: 317 14:23:22 -577.863959 2.277648 BFGS: 318 14:23:23 -577.868898 2.279899 BFGS: 319 14:23:23 -577.870484 2.319247 BFGS: 320 14:23:24 -577.871241 2.363638 BFGS: 321 14:23:24 -577.871556 2.391133 BFGS: 322 14:23:24 -577.871751 2.425677 BFGS: 323 14:23:25 -577.871855 2.437084 BFGS: 324 14:23:25 -577.872503 2.483739 BFGS: 325 14:23:25 -577.873786 2.537913 BFGS: 326 14:23:26 -577.877425 2.625658 BFGS: 327 14:23:26 -577.885885 2.728166 BFGS: 328 14:23:27 -577.904780 2.794406 BFGS: 329 14:23:27 -577.936200 2.742520 BFGS: 330 14:23:27 -577.966009 2.429207 BFGS: 331 14:23:28 -577.980276 2.162552 BFGS: 332 14:23:28 -577.982058 2.070009 BFGS: 333 14:23:28 -577.982172 2.032263 BFGS: 334 14:23:28 -577.982186 2.027448 BFGS: 335 14:23:29 -577.982221 2.014141 BFGS: 336 14:23:29 -577.982256 2.006318 BFGS: 337 14:23:29 -577.982408 1.985246 BFGS: 338 14:23:30 -577.982747 1.982588 BFGS: 339 14:23:30 -577.983694 2.011648 BFGS: 340 14:23:31 -577.986120 2.057703 BFGS: 341 14:23:31 -577.992546 2.133768 BFGS: 342 14:23:31 -578.009400 2.258724 BFGS: 343 14:23:32 -578.053991 2.466600 BFGS: 344 14:23:32 -578.163953 2.779629 BFGS: 345 14:23:33 -578.288481 2.973170 BFGS: 346 14:23:33 -578.429738 3.089046 BFGS: 347 14:23:33 -578.582450 3.154980 BFGS: 348 14:23:34 -578.742878 3.183966 BFGS: 349 14:23:34 -578.910697 3.172319 BFGS: 350 14:23:35 -579.083443 3.128766 BFGS: 351 14:23:35 -579.258081 3.062575 BFGS: 352 14:23:35 -579.435183 2.973104 BFGS: 353 14:23:36 -579.612941 2.864162 BFGS: 354 14:23:36 -579.792341 2.739850 BFGS: 355 14:23:36 -580.002018 2.575895 BFGS: 356 14:23:37 -580.262073 2.325069 BFGS: 357 14:23:37 -580.589115 2.083214 BFGS: 358 14:23:38 -581.019949 1.885253 BFGS: 359 14:23:38 -581.604319 1.813278 BFGS: 360 14:23:38 -582.375558 2.624807 BFGS: 361 14:23:39 -583.312340 3.482890 BFGS: 362 14:23:39 -584.362871 4.339838 BFGS: 363 14:23:39 -585.479175 5.151266 BFGS: 364 14:23:40 -586.635344 5.904932 BFGS: 365 14:23:41 -587.829706 6.631452 BFGS: 366 14:23:41 -589.066409 7.350191 BFGS: 367 14:23:41 -590.361656 8.083679 BFGS: 368 14:23:42 -591.839224 9.084302 BFGS: 369 14:23:42 -593.404338 11.499185 BFGS: 370 14:23:42 -594.522511 11.586762 BFGS: 371 14:23:43 -595.766375 11.873405 BFGS: 372 14:23:43 -596.982443 12.016213 BFGS: 373 14:23:44 -598.272984 12.231133 BFGS: 374 14:23:44 -599.545714 12.316145 BFGS: 375 14:23:45 -600.895078 12.479186 BFGS: 376 14:23:45 -602.199813 12.481225 BFGS: 377 14:23:46 -603.646425 12.690480 BFGS: 378 14:23:46 -605.170876 13.034359 BFGS: 379 14:23:46 -606.482454 12.908885 BFGS: 380 14:23:46 -607.873360 12.937401 BFGS: 381 14:23:47 -609.244626 12.894996 BFGS: 382 14:23:47 -610.600679 12.799547 BFGS: 383 14:23:48 -611.936710 12.675971 BFGS: 384 14:23:48 -613.251702 12.521064 BFGS: 385 14:23:48 -614.543281 12.372127 BFGS: 386 14:23:49 -615.810826 12.205876 BFGS: 387 14:23:49 -617.056287 12.027852 BFGS: 388 14:23:50 -618.287106 11.880298 BFGS: 389 14:23:50 -619.497901 11.736785 BFGS: 390 14:23:50 -620.696377 11.613570 BFGS: 391 14:23:51 -621.880897 11.500730 BFGS: 392 14:23:51 -623.057580 11.394003 BFGS: 393 14:23:52 -624.228097 11.291620 BFGS: 394 14:23:52 -625.393250 11.173753 BFGS: 395 14:23:52 -626.555836 11.059508 BFGS: 396 14:23:53 -627.715677 10.958846 BFGS: 397 14:23:53 -628.871227 10.842732 BFGS: 398 14:23:53 -630.021317 10.716204 BFGS: 399 14:23:54 -631.165192 10.559552 BFGS: 400 14:23:54 -632.306166 10.394710 BFGS: 401 14:23:54 -633.436990 10.223696 BFGS: 402 14:23:55 -634.554458 10.013092 BFGS: 403 14:23:55 -635.654187 9.777676 BFGS: 404 14:23:55 -636.731602 9.478087 BFGS: 405 14:23:56 -637.782821 9.129438 BFGS: 406 14:23:56 -638.803343 8.731190 BFGS: 407 14:23:57 -639.784741 8.270144 BFGS: 408 14:23:57 -640.721473 7.771473 BFGS: 409 14:23:57 -641.602597 7.208124 BFGS: 410 14:23:58 -642.420544 6.506639 BFGS: 411 14:23:58 -643.168273 5.712154 BFGS: 412 14:23:58 -643.840174 4.847194 BFGS: 413 14:23:58 -644.415114 3.842843 BFGS: 414 14:23:58 -644.898298 2.815847 BFGS: 415 14:23:58 -645.242796 1.989446 BFGS: 416 14:23:58 -645.464272 1.723116 BFGS: 417 14:23:58 -645.575214 1.697466 BFGS: 418 14:23:59 -645.652650 1.270867 BFGS: 419 14:23:59 -645.727648 1.658185 BFGS: 420 14:23:59 -645.815995 2.026129 BFGS: 421 14:23:59 -645.914912 2.356587 BFGS: 422 14:23:59 -646.015455 2.661332 BFGS: 423 14:23:59 -646.116833 2.966396 BFGS: 424 14:23:59 -646.220542 3.297453 BFGS: 425 14:23:59 -646.326778 3.624734 BFGS: 426 14:24:00 -646.436792 3.975306 BFGS: 427 14:24:00 -646.552303 4.323917 BFGS: 428 14:24:00 -646.674393 4.695302 BFGS: 429 14:24:01 -646.803776 5.075514 BFGS: 430 14:24:01 -646.942160 5.453202 BFGS: 431 14:24:01 -647.090319 5.832691 BFGS: 432 14:24:02 -647.247276 6.201392 BFGS: 433 14:24:02 -647.415867 6.578805 BFGS: 434 14:24:02 -647.597553 6.967997 BFGS: 435 14:24:02 -647.791517 7.339568 BFGS: 436 14:24:02 -648.000464 7.747776 BFGS: 437 14:24:02 -648.227530 8.114932 BFGS: 438 14:24:02 -648.471984 8.488198 BFGS: 439 14:24:03 -648.733543 8.857415 BFGS: 440 14:24:03 -649.013562 9.223730 BFGS: 441 14:24:04 -649.312043 9.584433 BFGS: 442 14:24:04 -649.631155 9.944003 BFGS: 443 14:24:05 -649.970570 10.305897 BFGS: 444 14:24:05 -650.330573 10.655278 BFGS: 445 14:24:05 -650.711877 11.009278 BFGS: 446 14:24:05 -651.114980 11.373177 BFGS: 447 14:24:06 -651.540878 11.709659 BFGS: 448 14:24:06 -651.988728 12.042959 BFGS: 449 14:24:07 -652.459164 12.381115 BFGS: 450 14:24:07 -652.951956 12.704876 BFGS: 451 14:24:07 -653.467810 13.029010 BFGS: 452 14:24:08 -654.005970 13.348085 BFGS: 453 14:24:08 -654.567261 13.661663 BFGS: 454 14:24:08 -655.152441 13.977033 BFGS: 455 14:24:09 -655.758988 14.283159 BFGS: 456 14:24:09 -656.387548 14.583948 BFGS: 457 14:24:09 -657.037820 14.878966 BFGS: 458 14:24:10 -657.709538 15.167654 BFGS: 459 14:24:10 -658.402504 15.449870 BFGS: 460 14:24:10 -659.115604 15.723256 BFGS: 461 14:24:11 -659.848317 15.986653 BFGS: 462 14:24:11 -660.599817 16.240256 BFGS: 463 14:24:11 -661.368831 16.483879 BFGS: 464 14:24:12 -662.154494 16.708497 BFGS: 465 14:24:12 -662.955909 16.931013 BFGS: 466 14:24:12 -663.770586 17.117493 BFGS: 467 14:24:13 -664.596988 17.283518 BFGS: 468 14:24:13 -665.431485 17.435531 BFGS: 469 14:24:14 -666.272007 17.542258 BFGS: 470 14:24:14 -667.115640 17.616623 BFGS: 471 14:24:15 -667.959072 17.661545 BFGS: 472 14:24:15 -668.798935 17.664488 BFGS: 473 14:24:15 -669.633644 17.619115 BFGS: 474 14:24:16 -670.460345 17.540908 BFGS: 475 14:24:16 -671.274080 17.403379 BFGS: 476 14:24:16 -672.073828 17.208693 BFGS: 477 14:24:17 -672.856304 16.959553 BFGS: 478 14:24:17 -673.618874 16.662890 BFGS: 479 14:24:17 -674.359503 16.314731 BFGS: 480 14:24:18 -675.076023 15.889226 BFGS: 481 14:24:18 -675.766973 15.406611 BFGS: 482 14:24:18 -676.430391 14.865492 BFGS: 483 14:24:19 -677.065624 14.281841 BFGS: 484 14:24:19 -677.670495 13.624751 BFGS: 485 14:24:19 -678.244962 12.913523 BFGS: 486 14:24:20 -678.787661 12.148310 BFGS: 487 14:24:20 -679.298037 11.328368 BFGS: 488 14:24:21 -679.775897 10.550711 BFGS: 489 14:24:21 -680.220442 10.309098 BFGS: 490 14:24:21 -680.632825 10.046737 BFGS: 491 14:24:21 -681.012377 9.675082 BFGS: 492 14:24:22 -681.360890 9.290322 BFGS: 493 14:24:22 -681.679754 8.747008 BFGS: 494 14:24:22 -681.974637 8.189782 BFGS: 495 14:24:23 -682.245992 7.421464 BFGS: 496 14:24:23 -682.507283 6.615402 BFGS: 497 14:24:23 -682.769439 6.151155 BFGS: 498 14:24:23 -683.062563 5.783101 BFGS: 499 14:24:24 -683.432568 4.591121 BFGS: 500 14:24:24 -683.702082 3.522080 BFGS: 501 14:24:25 -683.900585 2.398138 BFGS: 502 14:24:25 -684.051239 1.339906 BFGS: 503 14:24:25 -684.133182 0.854890 BFGS: 504 14:24:25 -684.143992 0.490382 BFGS: 505 14:24:26 -684.146698 0.251313 BFGS: 506 14:24:26 -684.147828 0.112844 BFGS: 507 14:24:27 -684.148291 0.061990 BFGS: 508 14:24:27 -684.148423 0.035158 BFGS: 509 14:24:27 -684.148446 0.018455 BFGS: 510 14:24:27 -684.148450 0.004917 BFGS: 511 14:24:28 -684.148451 0.001525 BFGS: 512 14:24:28 -684.148451 0.000576 BFGS: 513 14:24:28 -684.148451 0.000230 BFGS: 514 14:24:29 -684.148451 0.000047 BFGS: 515 14:24:29 -684.148451 0.000006 BFGS: 516 14:24:29 -684.148451 0.000001 BFGS: 517 14:24:30 -684.148451 0.000000 BFGS: 518 14:24:30 -684.148451 0.000000 Minimization converged after 518 steps. Maximum force component: 1.011490275397301e-08 eV/Angstrom Maximum stress component: 1.0382264490217534e-09 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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[2.77145923e-32 2.50000000e-01 2.50000000e-01] [5.00000000e-01 7.50000000e-01 7.50000000e-01] [4.07112115e-17 7.50000000e-01 2.50000000e-01] [5.00000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 1.91724071e-12 2.73469689e-16] [2.50000000e-01 1.00000000e+00 5.00000000e-01] [7.50000000e-01 5.00000000e-01 5.00000000e-01] [7.50000000e-01 5.00000000e-01 2.51756515e-16] [4.74053359e-01 5.00000000e-01 6.44998406e-02] [2.59466414e-02 5.00000000e-01 5.64499841e-01] [5.25946641e-01 4.86793079e-12 4.35500159e-01] [9.74053359e-01 1.00000000e+00 9.35500159e-01] [9.74053359e-01 4.86794209e-12 5.64499841e-01] [5.25946641e-01 1.00000000e+00 6.44998406e-02] [2.59466414e-02 5.00000000e-01 9.35500159e-01] [4.74053359e-01 5.00000000e-01 4.35500159e-01] [8.42476303e-01 0.00000000e+00 2.50000000e-01] [6.57523697e-01 1.52305579e-32 7.50000000e-01] [1.57523697e-01 5.00000000e-01 2.50000000e-01] [3.42476303e-01 5.00000000e-01 7.50000000e-01] [3.81234206e-01 0.00000000e+00 2.50000000e-01] [1.18765794e-01 2.34804435e-32 7.50000000e-01] [6.18765794e-01 5.00000000e-01 2.50000000e-01] [8.81234206e-01 5.00000000e-01 7.50000000e-01]] cellpar = Cell([[10.741645670150074, 5.815277960316592e-32, 4.077547809674186e-15], [0.0, 2.4278726399417114, 2.4267986463502483e-17], [0.0, 1.789129739375839e-17, 3.4534083165636025]]) forces = [[ 0.00000000e+00 -3.77750747e-26 -7.29140845e-09] [-1.69473287e-29 -3.82653796e-26 -7.29140845e-09] [ 0.00000000e+00 3.77750747e-26 7.29140845e-09] [-1.48289126e-29 3.83879559e-26 7.29140845e-09] [ 0.00000000e+00 -5.33005112e-10 -5.32803385e-27] [ 0.00000000e+00 5.33005112e-10 5.32769332e-27] [ 0.00000000e+00 -5.33005112e-10 -5.32769332e-27] [ 8.47366433e-30 5.33005112e-10 5.32769332e-27] [-6.43857314e-09 -1.01149028e-08 -3.32379605e-09] [ 6.43857314e-09 1.01149028e-08 -3.32379605e-09] [ 6.43857314e-09 -1.01149028e-08 3.32379605e-09] [-6.43857314e-09 1.01149028e-08 3.32379605e-09] [-6.43857314e-09 -1.01149028e-08 -3.32379605e-09] [ 6.43857314e-09 1.01149028e-08 -3.32379605e-09] [ 6.43857314e-09 -1.01149028e-08 3.32379605e-09] [-6.43857314e-09 1.01149028e-08 3.32379605e-09] [-1.83432097e-09 -9.93058852e-42 -6.96311505e-25] [ 1.83432097e-09 9.93058852e-42 6.96311505e-25] [ 1.83432097e-09 9.93058852e-42 6.96311505e-25] [-1.83432097e-09 -9.93058852e-42 -6.96311505e-25] [ 1.00706476e-08 5.45201516e-41 3.82283575e-24] [-1.00706476e-08 -5.45201516e-41 -3.82283575e-24] [-1.00706476e-08 -5.45201516e-41 -3.82283575e-24] [ 1.00706476e-08 5.45201516e-41 3.82283575e-24]] stress = [-3.29036215e-10 1.97545009e-10 -1.03822645e-09 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -28.50618545429178 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_oI24_24_bcd_2a, while relaxed is A2B_oI24_74_ach_2e. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.