element(s): ['H', 'O', 'Si'] AFLOW prototype label: A6BC2_oP36_19_6a_a_2a Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.9298', '1.6204308', '2.7654469', '0.043386335', '0.35411576', '0.014480046', '0.070923667', '0.64901647', '0.058915407', '0.447792', '0.51458097', '0.97384602', '0.75482173', '0.24913544', '0.2047219', '0.41963124', '0.32826479', '0.32810503', '0.29726998', '0.13140534', '0.19804245', '0.36100599', '0.44316801', '0.15575091', '0.22833848', '0.4909695', '0.047884466', '0.46146669', '0.28219456', '0.22331125'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['H', 'H', 'H', 'H', 'H', 'H', 'O', 'Si', 'Si'] representative atom coordinates = [[0.04338633 0.35411576 0.01448005] [0.07092367 0.64901647 0.05891541] [0.447792 0.51458097 0.97384602] [0.75482173 0.24913544 0.2047219 ] [0.41963124 0.32826479 0.32810503] [0.29726998 0.13140534 0.19804245] [0.36100599 0.44316801 0.15575091] [0.22833848 0.4909695 0.04788447] [0.46146669 0.28219456 0.22331125]] spacegroup = 19 cell = [[4.9298, 0, 0], [0, 7.9884, 0], [0, 0, 13.6331]] ========================================= Step Time Energy fmax BFGS: 0 17:11:43 -119.285627 26.594040 BFGS: 1 17:11:43 -128.551523 10.872412 BFGS: 2 17:11:44 -131.697155 6.539650 BFGS: 3 17:11:45 -131.205168 10.116289 BFGS: 4 17:11:45 -132.430366 1.720362 BFGS: 5 17:11:46 -132.690185 1.169401 BFGS: 6 17:11:47 -132.657597 2.904437 BFGS: 7 17:11:48 -132.866662 1.116896 BFGS: 8 17:11:49 -133.140677 2.244161 BFGS: 9 17:11:50 -133.420966 2.983040 BFGS: 10 17:11:51 -133.705094 3.733130 BFGS: 11 17:11:52 -134.002863 4.275050 BFGS: 12 17:11:52 -134.305742 4.811563 BFGS: 13 17:11:53 -134.611170 5.124743 BFGS: 14 17:11:53 -134.914587 5.729368 BFGS: 15 17:11:53 -135.218859 5.915282 BFGS: 16 17:11:53 -135.523884 6.317491 BFGS: 17 17:11:53 -135.834203 6.563459 BFGS: 18 17:11:53 -136.149547 6.839075 BFGS: 19 17:11:53 -136.470386 7.049572 BFGS: 20 17:11:53 -136.795781 7.265809 BFGS: 21 17:11:53 -137.125998 7.431832 BFGS: 22 17:11:54 -137.459160 7.594548 BFGS: 23 17:11:54 -137.795326 7.714912 BFGS: 24 17:11:55 -138.132441 7.821220 BFGS: 25 17:11:55 -138.469322 7.890858 BFGS: 26 17:11:56 -138.804972 7.934108 BFGS: 27 17:11:56 -139.138629 7.937709 BFGS: 28 17:11:57 -139.468740 7.900520 BFGS: 29 17:11:57 -139.794378 7.814968 BFGS: 30 17:11:58 -140.113875 7.682042 BFGS: 31 17:11:59 -140.425350 7.496033 BFGS: 32 17:11:59 -140.727143 7.258432 BFGS: 33 17:12:00 -141.018216 6.988181 BFGS: 34 17:12:00 -141.298154 6.717737 BFGS: 35 17:12:01 -141.570418 6.519548 BFGS: 36 17:12:02 -141.843185 6.526212 BFGS: 37 17:12:02 -142.129662 6.567881 BFGS: 38 17:12:03 -142.449347 6.916285 BFGS: 39 17:12:03 -142.807655 7.347537 BFGS: 40 17:12:04 -143.216947 7.657327 BFGS: 41 17:12:04 -143.682279 8.216435 BFGS: 42 17:12:05 -144.209101 8.432667 BFGS: 43 17:12:06 -144.792201 8.205543 BFGS: 44 17:12:06 -145.422910 7.589237 BFGS: 45 17:12:07 -146.072732 6.751101 BFGS: 46 17:12:07 -146.717952 5.860751 BFGS: 47 17:12:08 -147.353315 5.061619 BFGS: 48 17:12:08 -147.997123 5.113503 BFGS: 49 17:12:09 -148.633754 5.581120 BFGS: 50 17:12:10 -149.275620 6.100401 BFGS: 51 17:12:11 -149.998884 6.536150 BFGS: 52 17:12:12 -150.814747 7.093283 BFGS: 53 17:12:13 -151.874309 8.509121 BFGS: 54 17:12:14 -153.247193 10.793324 BFGS: 55 17:12:15 -154.874699 12.497673 BFGS: 56 17:12:16 -156.810497 16.418264 BFGS: 57 17:12:17 -158.136561 27.262967 BFGS: 58 17:12:18 -159.708454 15.986799 BFGS: 59 17:12:19 -161.471506 13.761621 BFGS: 60 17:12:20 -162.886958 11.039100 BFGS: 61 17:12:21 -164.080538 7.427309 BFGS: 62 17:12:22 -164.958568 6.167398 BFGS: 63 17:12:22 -165.820471 5.526366 BFGS: 64 17:12:23 -166.638224 5.279822 BFGS: 65 17:12:24 -167.474193 5.009362 BFGS: 66 17:12:25 -168.318213 5.213227 BFGS: 67 17:12:26 -169.155710 5.579960 BFGS: 68 17:12:27 -169.971670 5.868852 BFGS: 69 17:12:27 -170.758337 6.091294 BFGS: 70 17:12:27 -171.519901 6.259641 BFGS: 71 17:12:27 -172.279599 6.767342 BFGS: 72 17:12:28 -173.066281 8.299733 BFGS: 73 17:12:28 -173.884523 11.342916 BFGS: 74 17:12:28 -174.706419 15.781286 BFGS: 75 17:12:28 -175.499387 20.990758 BFGS: 76 17:12:28 -176.213710 26.263396 BFGS: 77 17:12:28 -176.912272 29.808532 BFGS: 78 17:12:28 -177.962977 30.575911 BFGS: 79 17:12:28 -179.236087 30.164096 BFGS: 80 17:12:28 -180.282145 29.439858 BFGS: 81 17:12:28 -183.064047 27.264025 BFGS: 82 17:12:28 -185.151512 25.568646 BFGS: 83 17:12:29 -189.229363 23.178025 BFGS: 84 17:12:29 -195.228527 20.475382 BFGS: 85 17:12:29 -201.780263 17.709922 BFGS: 86 17:12:29 -195.830135 97.922151 BFGS: 87 17:12:29 -205.215869 12.462713 BFGS: 88 17:12:29 -206.447545 10.398477 BFGS: 89 17:12:29 -207.570944 8.885809 BFGS: 90 17:12:29 -208.581449 7.531194 BFGS: 91 17:12:30 -209.511584 6.526897 BFGS: 92 17:12:30 -210.364111 6.057361 BFGS: 93 17:12:30 -211.175229 5.953926 BFGS: 94 17:12:30 -211.951204 5.835520 BFGS: 95 17:12:30 -212.717556 5.721579 BFGS: 96 17:12:30 -213.471030 5.601795 BFGS: 97 17:12:30 -214.229075 5.495484 BFGS: 98 17:12:30 -215.000326 5.312045 BFGS: 99 17:12:30 -215.832373 5.536900 BFGS: 100 17:12:30 -216.945451 6.056728 BFGS: 101 17:12:31 -218.712886 6.704519 BFGS: 102 17:12:32 -221.767237 8.376746 BFGS: 103 17:12:33 -226.259246 12.873127 BFGS: 104 17:12:34 -232.553006 17.742483 BFGS: 105 17:12:35 -235.428200 28.213964 BFGS: 106 17:12:36 -237.931353 10.829139 BFGS: 107 17:12:37 -239.504064 8.424494 BFGS: 108 17:12:37 -241.059256 10.021244 BFGS: 109 17:12:38 -242.390735 10.522790 BFGS: 110 17:12:39 -243.551253 9.794321 BFGS: 111 17:12:40 -244.636746 8.840054 BFGS: 112 17:12:40 -245.661245 8.559479 BFGS: 113 17:12:40 -246.644454 8.779838 BFGS: 114 17:12:40 -247.587467 9.242089 BFGS: 115 17:12:40 -248.503755 9.857342 BFGS: 116 17:12:40 -249.387156 10.552932 BFGS: 117 17:12:40 -250.247963 11.249983 BFGS: 118 17:12:40 -251.073912 11.870817 BFGS: 119 17:12:40 -251.880913 12.387594 BFGS: 120 17:12:41 -252.645364 12.734667 BFGS: 121 17:12:41 -253.398232 12.942266 BFGS: 122 17:12:41 -254.091026 12.932016 BFGS: 123 17:12:41 -254.790834 12.824854 BFGS: 124 17:12:41 -255.407040 12.486432 BFGS: 125 17:12:41 -256.043602 12.116673 BFGS: 126 17:12:41 -256.608044 11.578580 BFGS: 127 17:12:41 -257.177255 11.022614 BFGS: 128 17:12:41 -257.707020 10.427525 BFGS: 129 17:12:41 -258.230859 9.839603 BFGS: 130 17:12:41 -258.733035 9.325406 BFGS: 131 17:12:41 -259.229137 8.843257 BFGS: 132 17:12:41 -259.712675 8.498729 BFGS: 133 17:12:41 -260.193905 8.171700 BFGS: 134 17:12:42 -260.668676 8.016110 BFGS: 135 17:12:42 -261.145457 7.837754 BFGS: 136 17:12:42 -261.619891 7.831642 BFGS: 137 17:12:42 -262.099310 7.768439 BFGS: 138 17:12:42 -262.579004 7.847919 BFGS: 139 17:12:42 -263.063661 7.880480 BFGS: 140 17:12:42 -263.550331 7.987160 BFGS: 141 17:12:42 -264.040286 8.072406 BFGS: 142 17:12:42 -264.531697 8.189576 BFGS: 143 17:12:42 -265.024503 8.291062 BFGS: 144 17:12:42 -265.517350 8.393625 BFGS: 145 17:12:42 -266.008703 8.487809 BFGS: 146 17:12:42 -266.499354 8.580284 BFGS: 147 17:12:42 -266.988096 8.656098 BFGS: 148 17:12:42 -267.474187 8.723213 BFGS: 149 17:12:42 -267.957883 8.776772 BFGS: 150 17:12:42 -268.438971 8.820909 BFGS: 151 17:12:42 -268.918031 9.100262 BFGS: 152 17:12:43 -269.394275 9.519333 BFGS: 153 17:12:43 -269.869151 9.927211 BFGS: 154 17:12:43 -270.343149 10.327616 BFGS: 155 17:12:43 -270.816244 10.715023 BFGS: 156 17:12:43 -271.289418 11.104206 BFGS: 157 17:12:43 -271.763448 11.487794 BFGS: 158 17:12:43 -272.238205 11.872281 BFGS: 159 17:12:43 -272.713881 12.259433 BFGS: 160 17:12:43 -273.190043 12.655019 BFGS: 161 17:12:43 -273.677821 12.924244 BFGS: 162 17:12:43 -274.167434 13.185034 BFGS: 163 17:12:43 -274.659142 13.434747 BFGS: 164 17:12:43 -275.152629 13.673441 BFGS: 165 17:12:43 -275.649138 13.898080 BFGS: 166 17:12:43 -276.150280 14.107112 BFGS: 167 17:12:44 -276.656713 14.299273 BFGS: 168 17:12:44 -277.172755 14.472089 BFGS: 169 17:12:44 -277.697079 14.630714 BFGS: 170 17:12:44 -278.232973 14.762407 BFGS: 171 17:12:44 -278.780041 14.874296 BFGS: 172 17:12:44 -279.340538 14.963202 BFGS: 173 17:12:44 -279.917156 15.029980 BFGS: 174 17:12:44 -280.509309 15.067732 BFGS: 175 17:12:44 -281.118156 15.080362 BFGS: 176 17:12:44 -281.742319 15.066867 BFGS: 177 17:12:44 -282.379467 15.027007 BFGS: 178 17:12:44 -283.022617 14.963275 BFGS: 179 17:12:44 -283.661213 14.881694 BFGS: 180 17:12:44 -284.287013 14.794316 BFGS: 181 17:12:44 -284.896062 14.712780 BFGS: 182 17:12:44 -285.483182 14.654930 BFGS: 183 17:12:44 -286.047842 14.632596 BFGS: 184 17:12:45 -286.595095 14.646717 BFGS: 185 17:12:46 -287.132663 14.690806 BFGS: 186 17:12:46 -287.667781 14.752717 BFGS: 187 17:12:47 -288.205932 14.819131 BFGS: 188 17:12:48 -288.750002 14.883431 BFGS: 189 17:12:49 -289.301849 14.937877 BFGS: 190 17:12:50 -289.861480 14.988770 BFGS: 191 17:12:51 -290.429162 15.031130 BFGS: 192 17:12:51 -291.004823 15.068035 BFGS: 193 17:12:52 -291.587958 15.107002 BFGS: 194 17:12:53 -292.177027 15.132419 BFGS: 195 17:12:54 -292.771650 15.158028 BFGS: 196 17:12:55 -293.370892 15.180944 BFGS: 197 17:12:55 -293.974181 15.202511 BFGS: 198 17:12:56 -294.578095 15.222019 BFGS: 199 17:12:57 -295.182188 15.241760 BFGS: 200 17:12:59 -295.786521 15.262677 BFGS: 201 17:13:00 -296.391458 15.282508 BFGS: 202 17:13:00 -296.996684 15.303285 BFGS: 203 17:13:01 -297.602773 15.324185 BFGS: 204 17:13:02 -298.209338 15.342789 BFGS: 205 17:13:04 -298.817480 15.361705 BFGS: 206 17:13:05 -299.427623 15.375514 BFGS: 207 17:13:07 -300.040494 15.389803 BFGS: 208 17:13:08 -300.656624 15.403246 BFGS: 209 17:13:09 -301.277775 15.412122 BFGS: 210 17:13:10 -301.903473 15.416715 BFGS: 211 17:13:11 -302.537845 15.423616 BFGS: 212 17:13:13 -303.178726 15.420993 BFGS: 213 17:13:14 -303.833655 15.429033 BFGS: 214 17:13:15 -304.495511 15.413457 BFGS: 215 17:13:16 -305.188242 15.453009 BFGS: 216 17:13:17 -305.882464 15.505293 BFGS: 217 17:13:18 -306.600268 15.472401 BFGS: 218 17:13:19 -307.340904 15.468276 BFGS: 219 17:13:20 -308.117716 15.475689 BFGS: 220 17:13:21 -308.929300 15.459602 BFGS: 221 17:13:22 -309.787756 15.472634 BFGS: 222 17:13:23 -310.693629 15.463973 BFGS: 223 17:13:24 -311.660160 15.483240 BFGS: 224 17:13:25 -312.689407 15.484979 BFGS: 225 17:13:26 -313.798212 15.517748 BFGS: 226 17:13:27 -314.991682 15.533229 BFGS: 227 17:13:28 -316.288882 15.580089 BFGS: 228 17:13:29 -317.700608 15.610246 BFGS: 229 17:13:30 -319.245210 15.666322 BFGS: 230 17:13:32 -320.935041 15.686519 BFGS: 231 17:13:33 -322.768387 15.751267 BFGS: 232 17:13:34 -324.698092 15.764816 BFGS: 233 17:13:35 -326.735194 15.811507 BFGS: 234 17:13:36 -328.812411 15.767998 BFGS: 235 17:13:37 -330.947538 15.765782 BFGS: 236 17:13:38 -333.022768 15.384756 BFGS: 237 17:13:39 -334.991139 14.856204 BFGS: 238 17:13:40 -337.507249 14.662943 BFGS: 239 17:13:41 -339.862960 14.486542 BFGS: 240 17:13:42 -341.565017 14.167232 BFGS: 241 17:13:43 -343.092751 14.033296 BFGS: 242 17:13:43 -344.532566 14.562035 BFGS: 243 17:13:44 -345.932817 15.010926 BFGS: 244 17:13:45 -347.316200 15.416360 BFGS: 245 17:13:45 -348.705507 15.792401 BFGS: 246 17:13:46 -350.154656 16.200370 BFGS: 247 17:13:47 -351.908253 16.312653 BFGS: 248 17:13:47 -353.797561 16.321804 BFGS: 249 17:13:48 -355.650384 16.283799 BFGS: 250 17:13:49 -357.491075 16.214459 BFGS: 251 17:13:49 -359.365121 16.122658 BFGS: 252 17:13:51 -361.314734 16.006776 BFGS: 253 17:13:51 -363.353061 15.882754 BFGS: 254 17:13:53 -365.494093 15.748150 BFGS: 255 17:13:53 -367.718558 15.635970 BFGS: 256 17:13:54 -370.013934 15.556505 BFGS: 257 17:13:54 -372.365400 15.520514 BFGS: 258 17:13:55 -374.724888 15.545854 BFGS: 259 17:13:55 -377.049805 15.614181 BFGS: 260 17:13:56 -379.289613 15.730903 BFGS: 261 17:13:57 -381.348559 15.923503 BFGS: 262 17:13:58 -382.986889 16.369408 BFGS: 263 17:13:59 -386.018589 16.125718 BFGS: 264 17:14:00 -390.096012 15.839361 BFGS: 265 17:14:00 -394.422506 15.769873 BFGS: 266 17:14:00 -399.098140 15.938521 BFGS: 267 17:14:01 -404.082962 16.582107 BFGS: 268 17:14:01 -410.498269 16.018606 BFGS: 269 17:14:02 -416.935654 16.153767 BFGS: 270 17:14:02 -421.928812 16.890889 BFGS: 271 17:14:03 -423.943932 16.278662 BFGS: 272 17:14:04 -426.119251 16.707884 BFGS: 273 17:14:05 -428.374771 16.823813 BFGS: 274 17:14:05 -430.716701 16.949862 BFGS: 275 17:14:05 -433.138824 17.009471 BFGS: 276 17:14:06 -435.627936 17.025111 BFGS: 277 17:14:06 -438.136221 16.982791 BFGS: 278 17:14:07 -440.676193 16.897362 BFGS: 279 17:14:07 -443.257992 16.748522 BFGS: 280 17:14:08 -445.888525 16.693480 BFGS: 281 17:14:09 -448.587114 16.575372 BFGS: 282 17:14:10 -451.368065 16.459031 BFGS: 283 17:14:10 -454.250758 16.297732 BFGS: 284 17:14:11 -457.270312 16.977979 BFGS: 285 17:14:12 -460.472024 17.896148 BFGS: 286 17:14:13 -463.878403 18.920640 BFGS: 287 17:14:14 -467.144307 19.980940 BFGS: 288 17:14:15 -469.722925 20.793200 BFGS: 289 17:14:15 -472.242994 21.398882 BFGS: 290 17:14:16 -474.866791 21.879645 BFGS: 291 17:14:16 -477.411600 22.332890 BFGS: 292 17:14:17 -479.631231 22.874233 BFGS: 293 17:14:17 -481.238506 23.359714 BFGS: 294 17:14:18 -482.614751 24.775162 BFGS: 295 17:14:18 -483.939785 25.809040 BFGS: 296 17:14:19 -485.312624 26.505468 BFGS: 297 17:14:19 -486.686836 27.141770 BFGS: 298 17:14:20 -488.116842 27.449351 BFGS: 299 17:14:20 -489.544067 27.770080 BFGS: 300 17:14:21 -490.989039 27.921962 BFGS: 301 17:14:21 -492.438499 27.968602 BFGS: 302 17:14:22 -493.861370 28.010081 BFGS: 303 17:14:22 -495.281620 27.869159 BFGS: 304 17:14:23 -496.645292 27.845557 BFGS: 305 17:14:23 -497.993065 27.619706 BFGS: 306 17:14:24 -499.286201 27.497576 BFGS: 307 17:14:25 -500.542745 27.256061 BFGS: 308 17:14:25 -501.754314 27.060377 BFGS: 309 17:14:26 -502.926393 26.804716 BFGS: 310 17:14:26 -504.061911 26.560744 BFGS: 311 17:14:27 -505.161714 26.285247 BFGS: 312 17:14:27 -506.232500 26.012684 BFGS: 313 17:14:28 -507.273455 25.717654 BFGS: 314 17:14:28 -508.291800 25.419892 BFGS: 315 17:14:29 -509.286345 25.113199 BFGS: 316 17:14:29 -510.262586 24.798689 BFGS: 317 17:14:30 -511.217850 24.468505 BFGS: 318 17:14:30 -512.157253 24.153786 BFGS: 319 17:14:31 -513.078427 23.821516 BFGS: 320 17:14:31 -513.986621 23.496152 BFGS: 321 17:14:32 -514.878740 23.163987 BFGS: 322 17:14:32 -515.759445 22.838240 BFGS: 323 17:14:33 -516.625629 22.508353 BFGS: 324 17:14:33 -517.482145 22.186977 BFGS: 325 17:14:34 -518.325964 21.859901 BFGS: 326 17:14:35 -519.162576 21.548529 BFGS: 327 17:14:35 -519.988649 21.229951 BFGS: 328 17:14:36 -520.810083 20.930131 BFGS: 329 17:14:36 -521.622526 20.621792 BFGS: 330 17:14:37 -522.433514 20.332019 BFGS: 331 17:14:37 -523.237927 20.035354 BFGS: 332 17:14:38 -524.041243 19.756485 BFGS: 333 17:14:39 -524.840550 19.474252 BFGS: 334 17:14:39 -525.640937 19.203808 BFGS: 335 17:14:40 -526.438111 18.935193 BFGS: 336 17:14:40 -527.238061 18.673105 BFGS: 337 17:14:41 -528.036909 18.413174 BFGS: 338 17:14:41 -528.839394 18.161109 BFGS: 339 17:14:42 -529.642908 17.910173 BFGS: 340 17:14:43 -530.450057 17.730514 BFGS: 341 17:14:43 -531.259188 18.007469 BFGS: 342 17:14:44 -532.071445 18.271980 BFGS: 343 17:14:44 -532.885871 18.535596 BFGS: 344 17:14:45 -533.704781 18.786769 BFGS: 345 17:14:45 -534.527442 19.038712 BFGS: 346 17:14:46 -535.353327 19.283883 BFGS: 347 17:14:46 -536.183610 19.521562 BFGS: 348 17:14:47 -537.016440 19.758698 BFGS: 349 17:14:48 -537.853576 19.988710 BFGS: 350 17:14:49 -538.694425 20.216724 BFGS: 351 17:14:49 -539.535469 20.443050 BFGS: 352 17:14:50 -540.380792 20.659435 BFGS: 353 17:14:50 -541.227819 20.875361 BFGS: 354 17:14:51 -542.077868 21.085388 BFGS: 355 17:14:52 -542.930242 21.290358 BFGS: 356 17:14:52 -543.784387 21.491131 BFGS: 357 17:14:53 -544.639476 21.684913 BFGS: 358 17:14:53 -545.497019 21.867593 BFGS: 359 17:14:54 -546.358751 22.049763 BFGS: 360 17:14:55 -547.222750 22.222628 BFGS: 361 17:14:55 -548.090787 22.400033 BFGS: 362 17:14:56 -548.963800 22.570219 BFGS: 363 17:14:56 -549.842539 22.740248 BFGS: 364 17:14:57 -550.729675 22.900978 BFGS: 365 17:14:57 -551.626778 23.063570 BFGS: 366 17:14:58 -552.537026 23.215644 BFGS: 367 17:14:59 -553.464384 23.360170 BFGS: 368 17:14:59 -554.409871 23.504543 BFGS: 369 17:15:00 -555.376987 23.628581 BFGS: 370 17:15:00 -556.372260 23.761722 BFGS: 371 17:15:01 -557.399027 23.853695 BFGS: 372 17:15:02 -558.474469 23.995680 BFGS: 373 17:15:02 -559.427870 25.114402 BFGS: 374 17:15:03 -560.679503 25.318198 BFGS: 375 17:15:03 -561.946606 25.957811 BFGS: 376 17:15:04 -563.370270 26.459953 BFGS: 377 17:15:05 -564.843636 27.134236 BFGS: 378 17:15:05 -566.883040 27.503594 BFGS: 379 17:15:06 -568.634415 28.036122 BFGS: 380 17:15:06 -570.642229 28.955400 BFGS: 381 17:15:07 -572.815967 29.468155 BFGS: 382 17:15:07 -575.076450 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-997.089663 11.945220 BFGS: 724 17:18:57 -997.448887 12.092028 BFGS: 725 17:18:58 -997.796513 12.128064 BFGS: 726 17:18:59 -998.154619 12.161118 BFGS: 727 17:19:00 -998.520360 12.067094 BFGS: 728 17:19:00 -998.915904 11.983101 BFGS: 729 17:19:01 -999.345970 11.896429 BFGS: 730 17:19:02 -999.835559 12.684502 BFGS: 731 17:19:03 -1000.330291 14.087687 BFGS: 732 17:19:04 -1000.644846 13.433508 BFGS: 733 17:19:04 -1000.923887 12.643747 BFGS: 734 17:19:05 -1001.172928 11.601216 BFGS: 735 17:19:06 -1001.394851 11.475139 BFGS: 736 17:19:06 -1001.603797 11.748340 BFGS: 737 17:19:07 -1001.806703 12.069938 BFGS: 738 17:19:08 -1002.018601 12.474254 BFGS: 739 17:19:09 -1002.249411 13.000713 BFGS: 740 17:19:10 -1002.519539 13.677143 BFGS: 741 17:19:10 -1002.832586 14.529389 BFGS: 742 17:19:11 -1003.216324 15.538609 BFGS: 743 17:19:12 -1003.628167 16.440981 BFGS: 744 17:19:12 -1004.136286 17.301830 BFGS: 745 17:19:13 -1004.527614 17.938211 BFGS: 746 17:19:13 -1004.973777 18.372893 BFGS: 747 17:19:14 -1005.582741 18.783358 BFGS: 748 17:19:15 -1006.362664 19.117272 BFGS: 749 17:19:15 -1007.301451 19.309704 BFGS: 750 17:19:16 -1008.659591 19.163860 BFGS: 751 17:19:17 -1010.206995 18.008357 BFGS: 752 17:19:17 -1012.019047 15.994152 BFGS: 753 17:19:18 -1013.739127 15.733634 BFGS: 754 17:19:18 -1016.096643 13.054249 BFGS: 755 17:19:19 -1018.533170 11.043249 BFGS: 756 17:19:20 -1020.504393 10.697460 BFGS: 757 17:19:20 -1021.854271 9.395711 BFGS: 758 17:19:21 -1022.566743 13.119368 BFGS: 759 17:19:22 -1023.191554 10.920418 BFGS: 760 17:19:22 -1023.640478 12.785109 BFGS: 761 17:19:23 -1024.147700 10.881640 BFGS: 762 17:19:24 -1024.374264 11.870640 BFGS: 763 17:19:24 -1024.559746 11.734624 BFGS: 764 17:19:25 -1024.719601 11.568623 BFGS: 765 17:19:25 -1024.876467 11.340831 BFGS: 766 17:19:26 -1025.042069 10.362991 BFGS: 767 17:19:27 -1025.206044 10.389184 BFGS: 768 17:19:27 -1025.436275 8.092253 BFGS: 769 17:19:28 -1025.647671 7.857430 BFGS: 770 17:19:29 -1025.873971 7.177376 BFGS: 771 17:19:29 -1026.030900 6.907875 BFGS: 772 17:19:30 -1026.171558 6.732841 BFGS: 773 17:19:30 -1026.301904 6.355419 BFGS: 774 17:19:31 -1026.439004 6.392690 BFGS: 775 17:19:32 -1026.626777 6.669248 BFGS: 776 17:19:32 -1026.894285 6.883022 BFGS: 777 17:19:33 -1027.215543 6.848534 BFGS: 778 17:19:34 -1027.568765 6.524219 BFGS: 779 17:19:34 -1027.897562 5.711393 BFGS: 780 17:19:35 -1028.108214 4.644146 BFGS: 781 17:19:35 -1028.222483 4.581770 BFGS: 782 17:19:36 -1028.287696 4.747625 BFGS: 783 17:19:37 -1028.321371 4.522104 BFGS: 784 17:19:37 -1028.337547 4.181188 BFGS: 785 17:19:38 -1028.346613 4.005859 BFGS: 786 17:19:39 -1028.353030 3.904727 BFGS: 787 17:19:39 -1028.358408 3.894206 BFGS: 788 17:19:40 -1028.363687 3.874232 BFGS: 789 17:19:41 -1028.368783 3.858252 BFGS: 790 17:19:41 -1028.372707 3.817153 BFGS: 791 17:19:42 -1028.375817 3.792971 BFGS: 792 17:19:42 -1028.378827 3.775935 BFGS: 793 17:19:43 -1028.382694 3.777229 BFGS: 794 17:19:44 -1028.387435 3.793709 BFGS: 795 17:19:44 -1028.393017 3.820877 BFGS: 796 17:19:45 -1028.398195 3.832404 BFGS: 797 17:19:45 -1028.403550 3.824987 BFGS: 798 17:19:46 -1028.411438 3.790692 BFGS: 799 17:19:47 -1028.427699 3.713904 BFGS: 800 17:19:48 -1028.463591 3.574183 BFGS: 801 17:19:49 -1028.536458 3.719516 BFGS: 802 17:19:50 -1028.650431 4.354349 BFGS: 803 17:19:51 -1028.754280 4.951400 BFGS: 804 17:19:52 -1028.802551 5.098276 BFGS: 805 17:19:52 -1028.812843 5.085487 BFGS: 806 17:19:53 -1028.815223 5.096355 BFGS: 807 17:19:54 -1028.816962 5.228335 BFGS: 808 17:19:54 -1028.817735 5.316118 BFGS: 809 17:19:55 -1028.818293 5.435419 BFGS: 810 17:19:56 -1028.818409 5.458357 BFGS: 811 17:19:57 -1028.819113 5.521071 BFGS: 812 17:19:58 -1028.820551 5.609494 BFGS: 813 17:19:59 -1028.823801 5.733756 BFGS: 814 17:19:59 -1028.831966 5.921399 BFGS: 815 17:20:00 -1028.853274 6.217895 BFGS: 816 17:20:01 -1028.907877 6.657485 BFGS: 817 17:20:02 -1029.033648 7.208057 BFGS: 818 17:20:02 -1029.215755 7.539866 BFGS: 819 17:20:03 -1029.467552 7.728128 BFGS: 820 17:20:04 -1029.792634 7.807886 BFGS: 821 17:20:05 -1030.205194 7.733990 BFGS: 822 17:20:06 -1030.707782 7.564566 BFGS: 823 17:20:06 -1031.206341 7.275533 BFGS: 824 17:20:07 -1031.596465 6.998788 BFGS: 825 17:20:08 -1031.926219 7.401328 BFGS: 826 17:20:09 -1032.077515 6.605226 BFGS: 827 17:20:09 -1032.136737 8.125972 BFGS: 828 17:20:10 -1032.156794 7.349093 BFGS: 829 17:20:10 -1032.174922 6.149864 BFGS: 830 17:20:11 -1032.187801 6.489330 BFGS: 831 17:20:12 -1032.196091 6.979912 BFGS: 832 17:20:12 -1032.198656 7.126222 BFGS: 833 17:20:13 -1032.200182 7.125469 BFGS: 834 17:20:13 -1032.200384 7.123632 BFGS: 835 17:20:14 -1032.200482 7.094057 BFGS: 836 17:20:15 -1032.200527 7.100554 BFGS: 837 17:20:15 -1032.200685 7.111506 BFGS: 838 17:20:16 -1032.201053 7.139991 BFGS: 839 17:20:16 -1032.202041 7.183623 BFGS: 840 17:20:17 -1032.204585 7.256658 BFGS: 841 17:20:18 -1032.211240 7.370062 BFGS: 842 17:20:19 -1032.228586 7.548906 BFGS: 843 17:20:19 -1032.273805 7.832557 BFGS: 844 17:20:20 -1032.384630 8.203345 BFGS: 845 17:20:21 -1032.532078 8.450565 BFGS: 846 17:20:21 -1032.718403 8.607174 BFGS: 847 17:20:22 -1032.938938 8.697053 BFGS: 848 17:20:23 -1033.186781 8.759815 BFGS: 849 17:20:23 -1033.459562 8.809700 BFGS: 850 17:20:24 -1033.748414 8.873041 BFGS: 851 17:20:24 -1034.058709 8.965608 BFGS: 852 17:20:25 -1034.383436 9.107866 BFGS: 853 17:20:25 -1034.717811 9.277874 BFGS: 854 17:20:26 -1035.056983 9.542835 BFGS: 855 17:20:27 -1035.402175 9.791653 BFGS: 856 17:20:28 -1035.750471 10.152594 BFGS: 857 17:20:28 -1036.099921 10.503831 BFGS: 858 17:20:29 -1036.454514 10.950332 BFGS: 859 17:20:30 -1036.814805 11.355392 BFGS: 860 17:20:30 -1037.191617 11.883824 BFGS: 861 17:20:31 -1037.575035 12.290457 BFGS: 862 17:20:32 -1037.988392 12.903066 BFGS: 863 17:20:32 -1038.405346 13.296822 BFGS: 864 17:20:33 -1038.853088 14.008343 BFGS: 865 17:20:34 -1039.323773 14.347195 BFGS: 866 17:20:35 -1039.806567 15.233292 BFGS: 867 17:20:36 -1040.334811 15.526201 BFGS: 868 17:20:37 -1040.827426 16.310415 BFGS: 869 17:20:38 -1041.402567 16.837599 BFGS: 870 17:20:39 -1041.943492 17.436506 BFGS: 871 17:20:40 -1042.524413 18.121264 BFGS: 872 17:20:40 -1043.113537 18.665921 BFGS: 873 17:20:41 -1043.703498 19.414420 BFGS: 874 17:20:42 -1044.321774 19.995976 BFGS: 875 17:20:42 -1044.943420 20.690089 BFGS: 876 17:20:43 -1045.591126 21.316704 BFGS: 877 17:20:44 -1046.245865 21.931282 BFGS: 878 17:20:44 -1046.916828 22.483467 BFGS: 879 17:20:45 -1047.597891 22.928189 BFGS: 880 17:20:45 -1048.287008 23.243819 BFGS: 881 17:20:46 -1048.980249 23.354500 BFGS: 882 17:20:46 -1049.663861 23.294836 BFGS: 883 17:20:47 -1050.350667 22.863160 BFGS: 884 17:20:48 -1050.982528 22.421811 BFGS: 885 17:20:48 -1051.621262 21.147714 BFGS: 886 17:20:49 -1052.127567 20.897467 BFGS: 887 17:20:49 -1052.635845 20.609965 BFGS: 888 17:20:50 -1053.083514 19.722126 BFGS: 889 17:20:50 -1053.636037 19.067885 BFGS: 890 17:20:51 -1054.039244 17.259161 BFGS: 891 17:20:52 -1054.541380 16.038048 BFGS: 892 17:20:52 -1055.245055 15.222199 BFGS: 893 17:20:53 -1056.000528 15.264402 BFGS: 894 17:20:54 -1056.638147 14.472216 BFGS: 895 17:20:55 -1057.268451 14.661238 BFGS: 896 17:20:56 -1057.932517 15.137116 BFGS: 897 17:20:57 -1058.569458 14.792987 BFGS: 898 17:20:57 -1059.337719 15.207217 BFGS: 899 17:20:59 -1060.038166 14.103194 BFGS: 900 17:20:59 -1061.166266 14.090210 BFGS: 901 17:21:01 -1061.973045 11.469221 BFGS: 902 17:21:01 -1063.151895 9.924403 BFGS: 903 17:21:02 -1063.993839 7.996968 BFGS: 904 17:21:02 -1064.693396 7.497604 BFGS: 905 17:21:03 -1065.148886 5.562508 BFGS: 906 17:21:04 -1065.380706 5.079857 BFGS: 907 17:21:05 -1065.551934 4.989251 BFGS: 908 17:21:06 -1065.738071 4.811726 BFGS: 909 17:21:07 -1065.935541 4.645355 BFGS: 910 17:21:08 -1066.098797 4.238054 BFGS: 911 17:21:08 -1066.257355 3.702984 BFGS: 912 17:21:09 -1066.365611 3.063418 BFGS: 913 17:21:10 -1066.426368 3.347368 BFGS: 914 17:21:10 -1066.473404 3.434577 BFGS: 915 17:21:11 -1066.484098 3.434798 BFGS: 916 17:21:12 -1066.487607 3.400442 BFGS: 917 17:21:12 -1066.490268 3.278001 BFGS: 918 17:21:13 -1066.491891 3.214799 BFGS: 919 17:21:13 -1066.492874 3.161736 BFGS: 920 17:21:14 -1066.493569 3.134985 BFGS: 921 17:21:15 -1066.494046 3.121470 BFGS: 922 17:21:15 -1066.494335 3.125976 BFGS: 923 17:21:16 -1066.494478 3.131625 BFGS: 924 17:21:16 -1066.494544 3.143875 BFGS: 925 17:21:17 -1066.494572 3.149075 BFGS: 926 17:21:17 -1066.494584 3.156116 BFGS: 927 17:21:17 -1066.494590 3.157965 BFGS: 928 17:21:17 -1066.494593 3.162218 BFGS: 929 17:21:17 -1066.494594 3.162035 BFGS: 930 17:21:18 -1066.494595 3.162705 BFGS: 931 17:21:18 -1066.494595 3.162424 BFGS: 932 17:21:18 -1066.494595 3.162144 BFGS: 933 17:21:18 -1066.494595 3.161949 BFGS: 934 17:21:18 -1066.494596 3.161620 BFGS: 935 17:21:18 -1066.494598 3.161241 BFGS: 936 17:21:18 -1066.494603 3.160711 BFGS: 937 17:21:18 -1066.494615 3.159911 BFGS: 938 17:21:19 -1066.494646 3.158593 BFGS: 939 17:21:19 -1066.494725 3.156285 BFGS: 940 17:21:19 -1066.494928 3.152119 BFGS: 941 17:21:20 -1066.495447 3.144445 BFGS: 942 17:21:20 -1066.496789 3.130133 BFGS: 943 17:21:20 -1066.500257 3.103040 BFGS: 944 17:21:21 -1066.509198 3.050843 BFGS: 945 17:21:21 -1066.532022 2.948364 BFGS: 946 17:21:22 -1066.588363 3.013069 BFGS: 947 17:21:22 -1066.714792 3.550317 BFGS: 948 17:21:23 -1066.955259 3.772194 BFGS: 949 17:21:24 -1067.255535 2.874355 BFGS: 950 17:21:24 -1067.436725 1.139268 BFGS: 951 17:21:25 -1067.471887 0.455189 BFGS: 952 17:21:25 -1067.474310 0.553975 BFGS: 953 17:21:26 -1067.474431 0.559422 BFGS: 954 17:21:26 -1067.474467 0.566979 BFGS: 955 17:21:27 -1067.474486 0.568569 BFGS: 956 17:21:27 -1067.474494 0.570645 BFGS: 957 17:21:27 -1067.474498 0.572644 BFGS: 958 17:21:28 -1067.474499 0.573396 BFGS: 959 17:21:28 -1067.474501 0.575118 BFGS: 960 17:21:28 -1067.474502 0.575752 BFGS: 961 17:21:29 -1067.474508 0.577761 BFGS: 962 17:21:29 -1067.474519 0.580141 BFGS: 963 17:21:29 -1067.474553 0.584266 BFGS: 964 17:21:30 -1067.474636 0.590536 BFGS: 965 17:21:30 -1067.474855 0.600727 BFGS: 966 17:21:31 -1067.475416 0.616615 BFGS: 967 17:21:31 -1067.476821 0.639160 BFGS: 968 17:21:31 -1067.480086 0.658999 BFGS: 969 17:21:32 -1067.486463 0.632561 BFGS: 970 17:21:33 -1067.494993 0.481092 BFGS: 971 17:21:33 -1067.500900 0.227859 BFGS: 972 17:21:33 -1067.502482 0.057560 BFGS: 973 17:21:34 -1067.502604 0.006253 BFGS: 974 17:21:34 -1067.502607 0.001286 BFGS: 975 17:21:35 -1067.502607 0.000398 BFGS: 976 17:21:36 -1067.502607 0.000119 BFGS: 977 17:21:36 -1067.502607 0.000024 BFGS: 978 17:21:37 -1067.502607 0.000008 BFGS: 979 17:21:37 -1067.502607 0.000002 BFGS: 980 17:21:38 -1067.502607 0.000001 BFGS: 981 17:21:38 -1067.502607 0.000000 BFGS: 982 17:21:39 -1067.502607 0.000000 BFGS: 983 17:21:40 -1067.502607 0.000000 BFGS: 984 17:21:40 -1067.502607 0.000000 BFGS: 985 17:21:40 -1067.502607 0.000000 Minimization converged after 985 steps. Maximum force component: 4.9802571464684225e-09 eV/Angstrom Maximum stress component: 3.5058025614415575e-10 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', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[7.39590311e-01 2.85088041e-01 9.60164713e-01] [7.60409689e-01 7.14911959e-01 4.60164713e-01] [2.60409689e-01 7.85088041e-01 5.39835287e-01] [2.39590311e-01 2.14911959e-01 3.98352874e-02] [1.63055288e-13 2.43036836e-01 9.90431506e-01] [5.00000000e-01 7.56963164e-01 4.90431506e-01] [1.00000000e+00 7.43036836e-01 5.09568494e-01] [5.00000000e-01 2.56963164e-01 9.56849439e-03] [2.60409689e-01 2.85088041e-01 9.60164713e-01] [2.39590311e-01 7.14911959e-01 4.60164713e-01] [7.39590311e-01 7.85088041e-01 5.39835287e-01] [7.60409689e-01 2.14911959e-01 3.98352874e-02] [8.56720190e-01 3.40322790e-01 3.79032951e-02] [6.43279810e-01 6.59677210e-01 5.37903295e-01] [1.43279810e-01 8.40322790e-01 4.62096705e-01] [3.56720190e-01 1.59677210e-01 9.62096705e-01] [1.00000000e+00 2.48745644e-01 8.84112530e-02] [5.00000000e-01 7.51254356e-01 5.88411253e-01] [9.07052211e-13 7.48745644e-01 4.11588747e-01] [5.00000000e-01 2.51254356e-01 9.11588747e-01] [8.56720190e-01 8.40322790e-01 4.62096705e-01] [6.43279810e-01 1.59677210e-01 9.62096705e-01] [1.43279810e-01 3.40322790e-01 3.79032951e-02] [3.56720190e-01 6.59677210e-01 5.37903295e-01] [2.35940526e-13 4.63423862e-01 1.49194775e-01] [5.00000000e-01 5.36576138e-01 6.49194775e-01] [1.00000000e+00 9.63423862e-01 3.50805225e-01] [5.00000000e-01 3.65761377e-02 8.50805225e-01] [4.01505599e-13 9.38461286e-01 4.10230756e-02] [5.00000000e-01 6.15387138e-02 5.41023076e-01] [1.00000000e+00 4.38461286e-01 4.58976924e-01] [5.00000000e-01 5.61538714e-01 9.58976924e-01] [5.00000000e-01 2.10637468e-01 2.30462861e-01] [7.32612253e-13 7.89362532e-01 7.30462861e-01] [5.00000000e-01 7.10637468e-01 2.69537139e-01] [1.00000000e+00 2.89362532e-01 7.69537139e-01]] cellpar = Cell([2.137252267025554, 4.549986696894393, 6.385009471383562]) forces = [[-1.62382782e-09 1.24065984e-09 -4.98025715e-09] [ 1.62382782e-09 -1.24065984e-09 -4.98025715e-09] [ 1.62382782e-09 1.24065984e-09 4.98025715e-09] [-1.62382782e-09 -1.24065984e-09 4.98025715e-09] [ 3.60539696e-09 3.95242080e-09 3.93418672e-10] [-3.60539696e-09 -3.95242080e-09 3.93418672e-10] [-3.60539696e-09 3.95242080e-09 -3.93418672e-10] [ 3.60539696e-09 -3.95242080e-09 -3.93418672e-10] [-2.31341541e-09 -1.90105101e-09 -2.54516403e-09] [ 2.31341541e-09 1.90105101e-09 -2.54516403e-09] [ 2.31341541e-09 -1.90105101e-09 2.54516403e-09] [-2.31341541e-09 1.90105101e-09 2.54516403e-09] [-3.51997896e-09 3.12386297e-10 1.24176733e-09] [ 3.51997896e-09 -3.12386297e-10 1.24176733e-09] [ 3.51997896e-09 3.12386297e-10 -1.24176733e-09] [-3.51997896e-09 -3.12386297e-10 -1.24176733e-09] [ 4.29178737e-09 5.87357609e-10 7.90630858e-10] [-4.29178737e-09 -5.87357609e-10 7.90630858e-10] [-4.29178737e-09 5.87357609e-10 -7.90630858e-10] [ 4.29178737e-09 -5.87357609e-10 -7.90630858e-10] [ 6.86658762e-10 -4.53495388e-09 1.34604091e-09] [-6.86658762e-10 4.53495388e-09 1.34604091e-09] [-6.86658762e-10 -4.53495388e-09 -1.34604091e-09] [ 6.86658762e-10 4.53495388e-09 -1.34604091e-09] [-9.42778119e-10 -1.27902900e-09 1.84267159e-09] [ 9.42778119e-10 1.27902900e-09 1.84267159e-09] [ 9.42778119e-10 -1.27902900e-09 -1.84267159e-09] [-9.42778119e-10 1.27902900e-09 -1.84267159e-09] [ 3.10421717e-10 1.09581504e-09 6.05153166e-10] [-3.10421717e-10 -1.09581504e-09 6.05153166e-10] [-3.10421717e-10 1.09581504e-09 -6.05153166e-10] [ 3.10421717e-10 -1.09581504e-09 -6.05153166e-10] [ 1.18310920e-09 2.04037213e-09 -2.06590175e-09] [-1.18310920e-09 -2.04037213e-09 -2.06590175e-09] [-1.18310920e-09 2.04037213e-09 2.06590175e-09] [ 1.18310920e-09 -2.04037213e-09 2.06590175e-09]] stress = [-6.03859012e-11 3.50580256e-10 -5.86046377e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -29.652850189472005 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A6BC2_oP36_19_6a_a_2a, while relaxed is A6BC2_oP36_62_2c2d_c_2c. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.