element(s): ['O', 'Si'] AFLOW prototype label: A2B_oI24_46_abc_c Parameter names: ['a', 'b/a', 'c/a', 'z1', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.2315', '0.81352685', '0.49956507', '0.063938971', '0.076043908', '0.031860632', '0.42334756', '0.29174209', '0.20416805', '0.39913478', '0.14401522', '0.00064214559'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si'] representative atom coordinates = [[0. 0. 0.06393897] [0.25 0.07604391 0.03186063] [0.42334756 0.29174209 0.20416805] [0.39913478 0.14401522 0.00064215]] spacegroup = 46 cell = [[10.2315, 0, 0], [0, 8.3236, 0], [0, 0, 5.1113]] ========================================= Step Time Energy fmax BFGS: 0 18:06:45 -101.660805 22.5807 BFGS: 1 18:06:45 -116.580258 20.0422 BFGS: 2 18:06:45 -127.141436 17.1064 BFGS: 3 18:06:45 -135.220277 13.3942 BFGS: 4 18:06:45 -143.968001 9.1454 BFGS: 5 18:06:45 -149.849369 7.5972 BFGS: 6 18:06:45 -153.169154 6.7968 BFGS: 7 18:06:45 -156.565181 4.7623 BFGS: 8 18:06:46 -158.379487 3.4611 BFGS: 9 18:06:46 -159.435940 3.2867 BFGS: 10 18:06:46 -160.081427 3.9196 BFGS: 11 18:06:46 -160.644210 4.3964 BFGS: 12 18:06:46 -161.194122 4.7647 BFGS: 13 18:06:46 -161.746113 5.0729 BFGS: 14 18:06:46 -162.302846 5.3412 BFGS: 15 18:06:46 -162.864027 5.5782 BFGS: 16 18:06:46 -163.428539 5.7868 BFGS: 17 18:06:46 -163.994973 5.9661 BFGS: 18 18:06:46 -164.561479 6.1143 BFGS: 19 18:06:46 -165.126458 6.2295 BFGS: 20 18:06:46 -165.687273 6.3003 BFGS: 21 18:06:46 -166.242279 6.3263 BFGS: 22 18:06:46 -166.791114 6.3131 BFGS: 23 18:06:46 -167.333671 6.2456 BFGS: 24 18:06:46 -167.874274 6.1352 BFGS: 25 18:06:46 -168.403750 6.1312 BFGS: 26 18:06:46 -168.921080 6.2079 BFGS: 27 18:06:46 -169.432304 6.2817 BFGS: 28 18:06:46 -169.941738 6.3548 BFGS: 29 18:06:46 -170.451977 6.4291 BFGS: 30 18:06:47 -170.964370 6.5059 BFGS: 31 18:06:47 -171.479822 6.5916 BFGS: 32 18:06:47 -171.997945 6.6809 BFGS: 33 18:06:47 -172.519338 6.7709 BFGS: 34 18:06:47 -173.043483 6.8651 BFGS: 35 18:06:47 -173.570292 7.1675 BFGS: 36 18:06:47 -174.099556 7.5346 BFGS: 37 18:06:47 -174.630953 7.9119 BFGS: 38 18:06:47 -175.163514 8.3025 BFGS: 39 18:06:47 -175.697870 8.7098 BFGS: 40 18:06:47 -176.233829 9.1342 BFGS: 41 18:06:47 -176.771404 9.5767 BFGS: 42 18:06:47 -177.310748 10.0412 BFGS: 43 18:06:47 -177.852233 10.5257 BFGS: 44 18:06:47 -178.396067 11.0268 BFGS: 45 18:06:47 -178.940083 11.5515 BFGS: 46 18:06:48 -179.484042 12.0991 BFGS: 47 18:06:48 -180.028330 12.6698 BFGS: 48 18:06:48 -180.572797 13.2670 BFGS: 49 18:06:48 -181.118358 13.8884 BFGS: 50 18:06:48 -181.662307 14.5355 BFGS: 51 18:06:48 -182.207416 15.2103 BFGS: 52 18:06:48 -182.754349 15.9164 BFGS: 53 18:06:48 -183.302287 16.6542 BFGS: 54 18:06:48 -183.851528 17.4268 BFGS: 55 18:06:48 -184.403347 18.2382 BFGS: 56 18:06:49 -184.958586 19.0924 BFGS: 57 18:06:49 -185.517651 19.9937 BFGS: 58 18:06:49 -186.081464 20.9460 BFGS: 59 18:06:49 -186.650533 21.9530 BFGS: 60 18:06:49 -187.225317 23.0186 BFGS: 61 18:06:49 -187.803856 24.1378 BFGS: 62 18:06:49 -188.384243 25.3063 BFGS: 63 18:06:49 -188.969979 26.5251 BFGS: 64 18:06:49 -189.563589 27.7933 BFGS: 65 18:06:49 -190.169034 29.1160 BFGS: 66 18:06:49 -190.787451 30.5092 BFGS: 67 18:06:49 -191.424565 31.9743 BFGS: 68 18:06:49 -192.086122 33.5095 BFGS: 69 18:06:50 -192.779383 35.1264 BFGS: 70 18:06:50 -193.518103 36.8576 BFGS: 71 18:06:50 -194.320905 38.7099 BFGS: 72 18:06:50 -195.158988 40.5719 BFGS: 73 18:06:51 -196.028819 42.3793 BFGS: 74 18:06:51 -196.947973 44.0803 BFGS: 75 18:06:51 -197.940056 45.6044 BFGS: 76 18:06:51 -199.047721 46.8621 BFGS: 77 18:06:52 -200.345356 47.7585 BFGS: 78 18:06:52 -201.955921 48.1668 BFGS: 79 18:06:52 -204.074049 47.9102 BFGS: 80 18:06:52 -206.976131 46.7499 BFGS: 81 18:06:52 -210.655895 44.2513 BFGS: 82 18:06:53 -213.637896 40.5775 BFGS: 83 18:06:53 -214.207260 33.6717 BFGS: 84 18:06:53 -215.049437 32.9085 BFGS: 85 18:06:53 -215.525657 34.2090 BFGS: 86 18:06:53 -216.458043 31.6856 BFGS: 87 18:06:53 -217.005621 32.3148 BFGS: 88 18:06:54 -217.677403 32.4165 BFGS: 89 18:06:54 -218.318929 32.6523 BFGS: 90 18:06:54 -219.392582 32.1893 BFGS: 91 18:06:54 -220.598467 31.2918 BFGS: 92 18:06:54 -221.948362 30.2456 BFGS: 93 18:06:54 -223.396449 29.1235 BFGS: 94 18:06:55 -224.949960 27.9737 BFGS: 95 18:06:55 -226.599664 26.7994 BFGS: 96 18:06:55 -228.347048 25.6167 BFGS: 97 18:06:55 -230.189051 24.4353 BFGS: 98 18:06:55 -232.132025 23.2548 BFGS: 99 18:06:55 -234.175030 22.0868 BFGS: 100 18:06:55 -236.325077 20.9266 BFGS: 101 18:06:56 -238.584989 19.7846 BFGS: 102 18:06:56 -240.965857 18.6605 BFGS: 103 18:06:56 -243.469320 17.5627 BFGS: 104 18:06:56 -246.099894 16.5018 BFGS: 105 18:06:56 -248.863946 15.4731 BFGS: 106 18:06:56 -251.763888 14.4849 BFGS: 107 18:06:56 -254.803524 13.5331 BFGS: 108 18:06:56 -257.946215 12.6366 BFGS: 109 18:06:56 -261.239156 11.7698 BFGS: 110 18:06:57 -264.656987 11.1314 BFGS: 111 18:06:57 -268.251656 11.3917 BFGS: 112 18:06:57 -272.005696 11.6409 BFGS: 113 18:06:57 -275.882576 11.8878 BFGS: 114 18:06:57 -279.841762 12.1253 BFGS: 115 18:06:57 -283.863268 12.3348 BFGS: 116 18:06:57 -287.939962 12.5531 BFGS: 117 18:06:57 -291.998301 12.7298 BFGS: 118 18:06:57 -295.799569 12.9391 BFGS: 119 18:06:57 -299.276935 13.1263 BFGS: 120 18:06:57 -302.439932 13.3325 BFGS: 121 18:06:57 -305.333290 13.4881 BFGS: 122 18:06:57 -308.022692 13.6938 BFGS: 123 18:06:57 -310.552234 13.7140 BFGS: 124 18:06:57 -312.974602 13.9242 BFGS: 125 18:06:57 -315.290899 13.8039 BFGS: 126 18:06:57 -317.541963 13.8510 BFGS: 127 18:06:58 -319.730186 13.6651 BFGS: 128 18:06:58 -321.845543 13.5277 BFGS: 129 18:06:58 -323.815273 13.3046 BFGS: 130 18:06:58 -325.684221 13.0790 BFGS: 131 18:06:58 -327.454379 12.8239 BFGS: 132 18:06:58 -329.150003 12.6076 BFGS: 133 18:06:59 -330.782818 12.3653 BFGS: 134 18:06:59 -332.369847 12.1500 BFGS: 135 18:06:59 -333.917135 11.9392 BFGS: 136 18:06:59 -335.436148 11.7655 BFGS: 137 18:06:59 -336.928718 11.5817 BFGS: 138 18:06:59 -338.403851 11.4200 BFGS: 139 18:06:59 -339.861354 11.8350 BFGS: 140 18:07:00 -341.304936 12.2995 BFGS: 141 18:07:00 -342.731548 12.7679 BFGS: 142 18:07:00 -344.147130 13.2219 BFGS: 143 18:07:00 -345.548092 13.6850 BFGS: 144 18:07:00 -346.939464 14.1253 BFGS: 145 18:07:00 -348.316749 14.5783 BFGS: 146 18:07:00 -349.688073 15.0004 BFGS: 147 18:07:01 -351.046804 15.4542 BFGS: 148 18:07:01 -352.400557 15.8587 BFGS: 149 18:07:01 -353.739435 16.3045 BFGS: 150 18:07:01 -355.077020 16.7007 BFGS: 151 18:07:01 -356.405720 17.1311 BFGS: 152 18:07:01 -357.734697 17.5307 BFGS: 153 18:07:02 -359.059095 17.9464 BFGS: 154 18:07:02 -360.383301 18.3504 BFGS: 155 18:07:02 -361.702639 18.7581 BFGS: 156 18:07:02 -363.024034 19.1592 BFGS: 157 18:07:02 -364.345176 19.5631 BFGS: 158 18:07:03 -365.666505 19.9680 BFGS: 159 18:07:03 -366.981357 20.3765 BFGS: 160 18:07:03 -368.292135 20.7857 BFGS: 161 18:07:03 -369.592436 21.2029 BFGS: 162 18:07:03 -370.880191 21.6148 BFGS: 163 18:07:03 -372.142979 22.0361 BFGS: 164 18:07:03 -373.382724 22.4475 BFGS: 165 18:07:03 -374.582051 22.8759 BFGS: 166 18:07:04 -375.740679 23.2832 BFGS: 167 18:07:04 -376.840394 23.7127 BFGS: 168 18:07:04 -377.886034 24.1049 BFGS: 169 18:07:04 -378.861591 24.5311 BFGS: 170 18:07:04 -379.785304 24.8989 BFGS: 171 18:07:04 -380.638707 25.3346 BFGS: 172 18:07:05 -381.461594 25.6651 BFGS: 173 18:07:05 -382.228565 26.1058 BFGS: 174 18:07:05 -382.984802 26.4237 BFGS: 175 18:07:05 -383.705744 26.8389 BFGS: 176 18:07:06 -384.428070 27.1941 BFGS: 177 18:07:06 -385.138317 27.5825 BFGS: 178 18:07:06 -385.851595 27.9849 BFGS: 179 18:07:06 -386.569700 28.3636 BFGS: 180 18:07:07 -387.293941 28.8131 BFGS: 181 18:07:07 -388.029581 29.2269 BFGS: 182 18:07:07 -388.775915 29.7042 BFGS: 183 18:07:07 -389.538158 30.1763 BFGS: 184 18:07:07 -390.311547 30.6875 BFGS: 185 18:07:08 -390.930959 31.1406 BFGS: 186 18:07:08 -391.978355 31.7203 BFGS: 187 18:07:08 -393.055982 32.3071 BFGS: 188 18:07:08 -394.300074 32.8520 BFGS: 189 18:07:09 -395.447392 33.2618 BFGS: 190 18:07:09 -396.651483 33.7156 BFGS: 191 18:07:09 -397.872827 34.1659 BFGS: 192 18:07:09 -399.398777 34.4160 BFGS: 193 18:07:09 -400.783060 34.7732 BFGS: 194 18:07:10 -402.275961 35.2529 BFGS: 195 18:07:10 -403.682745 35.5429 BFGS: 196 18:07:10 -405.084973 35.8671 BFGS: 197 18:07:11 -406.412291 36.2291 BFGS: 198 18:07:11 -408.075188 36.4872 BFGS: 199 18:07:11 -409.656182 36.8019 BFGS: 200 18:07:11 -411.220921 37.2070 BFGS: 201 18:07:11 -412.844360 37.6145 BFGS: 202 18:07:11 -414.551355 37.8430 BFGS: 203 18:07:11 -416.249375 38.4014 BFGS: 204 18:07:11 -417.947089 38.9815 BFGS: 205 18:07:11 -419.637143 39.5875 BFGS: 206 18:07:11 -421.328710 40.2157 BFGS: 207 18:07:12 -422.995928 40.8708 BFGS: 208 18:07:12 -424.646630 41.5534 BFGS: 209 18:07:12 -426.283773 42.2623 BFGS: 210 18:07:12 -427.914137 42.9940 BFGS: 211 18:07:12 -429.522696 43.7573 BFGS: 212 18:07:12 -431.134283 44.5470 BFGS: 213 18:07:12 -432.731112 45.3614 BFGS: 214 18:07:12 -434.332238 46.2009 BFGS: 215 18:07:12 -435.921487 47.0650 BFGS: 216 18:07:12 -437.512983 47.9556 BFGS: 217 18:07:13 -439.099822 48.8754 BFGS: 218 18:07:13 -440.670812 49.8098 BFGS: 219 18:07:13 -442.215492 50.7489 BFGS: 220 18:07:13 -443.738737 51.7016 BFGS: 221 18:07:13 -445.231951 52.6473 BFGS: 222 18:07:13 -446.701839 53.5951 BFGS: 223 18:07:13 -448.151368 54.5404 BFGS: 224 18:07:13 -449.583938 55.4841 BFGS: 225 18:07:13 -450.996347 56.4091 BFGS: 226 18:07:13 -452.392368 57.3231 BFGS: 227 18:07:13 -453.772395 58.2105 BFGS: 228 18:07:13 -455.140475 59.0844 BFGS: 229 18:07:13 -456.503052 59.9378 BFGS: 230 18:07:13 -457.857876 60.7594 BFGS: 231 18:07:13 -459.208354 61.5440 BFGS: 232 18:07:13 -460.557499 62.2975 BFGS: 233 18:07:13 -461.908792 63.0016 BFGS: 234 18:07:13 -463.267743 63.6743 BFGS: 235 18:07:13 -464.634238 64.2961 BFGS: 236 18:07:14 -466.009609 64.8597 BFGS: 237 18:07:14 -467.399988 65.3656 BFGS: 238 18:07:14 -468.809329 65.7985 BFGS: 239 18:07:14 -470.243193 66.1584 BFGS: 240 18:07:14 -471.688836 66.4206 BFGS: 241 18:07:14 -473.113669 66.5876 BFGS: 242 18:07:14 -474.550128 66.6210 BFGS: 243 18:07:14 -475.939835 66.5504 BFGS: 244 18:07:15 -477.236386 66.3211 BFGS: 245 18:07:15 -478.451116 66.0514 BFGS: 246 18:07:15 -479.635450 65.5888 BFGS: 247 18:07:16 -480.764995 65.2004 BFGS: 248 18:07:16 -481.908814 64.5277 BFGS: 249 18:07:16 -482.994752 64.0837 BFGS: 250 18:07:17 -484.110077 63.3391 BFGS: 251 18:07:17 -485.187612 62.7763 BFGS: 252 18:07:17 -486.279278 62.0725 BFGS: 253 18:07:17 -487.355848 61.4404 BFGS: 254 18:07:18 -488.432693 60.7848 BFGS: 255 18:07:18 -489.501882 60.1609 BFGS: 256 18:07:18 -490.567251 59.5471 BFGS: 257 18:07:18 -491.626047 58.9619 BFGS: 258 18:07:18 -492.679375 58.4017 BFGS: 259 18:07:18 -493.726451 57.8721 BFGS: 260 18:07:18 -494.769156 57.3637 BFGS: 261 18:07:18 -495.807330 56.8782 BFGS: 262 18:07:18 -496.840566 56.4094 BFGS: 263 18:07:19 -497.869709 55.9534 BFGS: 264 18:07:19 -498.894598 55.5057 BFGS: 265 18:07:19 -499.913393 55.0507 BFGS: 266 18:07:19 -500.923259 54.5825 BFGS: 267 18:07:19 -501.922652 54.0891 BFGS: 268 18:07:19 -502.908634 53.5579 BFGS: 269 18:07:19 -503.877960 52.9653 BFGS: 270 18:07:20 -504.829393 52.2820 BFGS: 271 18:07:20 -505.764411 51.4829 BFGS: 272 18:07:20 -506.690323 50.5042 BFGS: 273 18:07:20 -507.584285 49.3117 BFGS: 274 18:07:20 -508.376809 48.0653 BFGS: 275 18:07:20 -508.989255 47.2408 BFGS: 276 18:07:20 -509.562147 46.7740 BFGS: 277 18:07:20 -510.140725 46.5451 BFGS: 278 18:07:20 -510.732099 46.4461 BFGS: 279 18:07:20 -511.326724 46.4171 BFGS: 280 18:07:20 -511.908371 46.4280 BFGS: 281 18:07:20 -512.454078 46.4435 BFGS: 282 18:07:21 -512.946680 46.4210 BFGS: 283 18:07:21 -513.392288 46.3257 BFGS: 284 18:07:21 -513.826913 46.1484 BFGS: 285 18:07:21 -514.222816 45.9447 BFGS: 286 18:07:21 -514.611080 45.7706 BFGS: 287 18:07:21 -515.000514 45.6521 BFGS: 288 18:07:21 -515.394195 45.6005 BFGS: 289 18:07:21 -515.794094 45.6134 BFGS: 290 18:07:21 -516.202939 45.6934 BFGS: 291 18:07:21 -516.624906 45.8396 BFGS: 292 18:07:21 -517.064368 46.0524 BFGS: 293 18:07:22 -517.525734 46.3292 BFGS: 294 18:07:22 -518.016986 46.6792 BFGS: 295 18:07:22 -518.550223 47.1088 BFGS: 296 18:07:22 -519.144750 47.6315 BFGS: 297 18:07:23 -519.840960 48.2760 BFGS: 298 18:07:23 -520.728138 49.0968 BFGS: 299 18:07:23 -522.059318 50.2725 BFGS: 300 18:07:24 -523.485484 51.1609 BFGS: 301 18:07:24 -524.879723 51.6494 BFGS: 302 18:07:24 -526.373520 51.9232 BFGS: 303 18:07:25 -527.989543 52.0488 BFGS: 304 18:07:25 -529.732215 52.0496 BFGS: 305 18:07:25 -531.601221 51.9340 BFGS: 306 18:07:26 -533.596762 51.7054 BFGS: 307 18:07:26 -535.719264 51.3641 BFGS: 308 18:07:26 -537.963921 50.9067 BFGS: 309 18:07:27 -540.328469 50.3282 BFGS: 310 18:07:27 -542.826942 49.6199 BFGS: 311 18:07:27 -545.460919 48.7669 BFGS: 312 18:07:28 -548.226610 47.7548 BFGS: 313 18:07:28 -551.136379 46.5632 BFGS: 314 18:07:28 -554.214299 45.1685 BFGS: 315 18:07:28 -557.458158 43.5336 BFGS: 316 18:07:29 -560.904201 41.6100 BFGS: 317 18:07:29 -564.604730 39.3385 BFGS: 318 18:07:29 -568.613008 36.6165 BFGS: 319 18:07:30 -572.932929 33.3622 BFGS: 320 18:07:30 -577.122974 29.8934 BFGS: 321 18:07:30 -581.226539 26.2704 BFGS: 322 18:07:31 -584.715684 23.1107 BFGS: 323 18:07:31 -587.463758 20.7001 BFGS: 324 18:07:31 -589.802487 18.7847 BFGS: 325 18:07:32 -591.890403 17.2174 BFGS: 326 18:07:32 -593.796537 15.9046 BFGS: 327 18:07:32 -595.560753 14.8056 BFGS: 328 18:07:33 -597.189544 13.8667 BFGS: 329 18:07:33 -598.697577 13.0977 BFGS: 330 18:07:33 -600.072688 12.4406 BFGS: 331 18:07:34 -601.323739 11.9546 BFGS: 332 18:07:34 -602.421419 11.5282 BFGS: 333 18:07:34 -603.381590 11.3089 BFGS: 334 18:07:35 -604.149666 11.0297 BFGS: 335 18:07:35 -604.688390 10.9955 BFGS: 336 18:07:35 -605.082998 10.7204 BFGS: 337 18:07:36 -605.323716 10.4976 BFGS: 338 18:07:36 -605.541027 10.0050 BFGS: 339 18:07:36 -605.899553 9.6075 BFGS: 340 18:07:37 -606.165080 9.4390 BFGS: 341 18:07:37 -606.377700 9.3215 BFGS: 342 18:07:37 -606.570144 9.1229 BFGS: 343 18:07:37 -606.767222 8.7942 BFGS: 344 18:07:38 -606.953302 8.4319 BFGS: 345 18:07:38 -607.110440 8.1912 BFGS: 346 18:07:38 -607.253817 8.0112 BFGS: 347 18:07:38 -607.424463 7.7804 BFGS: 348 18:07:39 -607.684561 7.3743 BFGS: 349 18:07:39 -608.088499 6.6509 BFGS: 350 18:07:39 -608.506755 5.8320 BFGS: 351 18:07:40 -608.916721 5.0017 BFGS: 352 18:07:40 -609.399417 4.2636 BFGS: 353 18:07:40 -609.998746 3.6011 BFGS: 354 18:07:40 -610.694187 3.0600 BFGS: 355 18:07:40 -611.417758 2.6977 BFGS: 356 18:07:40 -612.075352 2.5366 BFGS: 357 18:07:40 -612.570577 2.3287 BFGS: 358 18:07:41 -612.754125 1.6853 BFGS: 359 18:07:41 -612.821939 1.0560 BFGS: 360 18:07:41 -612.889341 1.1163 BFGS: 361 18:07:41 -612.933597 1.0475 BFGS: 362 18:07:41 -612.954933 1.0153 BFGS: 363 18:07:42 -612.958982 1.1092 BFGS: 364 18:07:42 -612.961219 0.9982 BFGS: 365 18:07:42 -612.961762 0.9871 BFGS: 366 18:07:42 -612.962227 0.9686 BFGS: 367 18:07:42 -612.962365 0.9643 BFGS: 368 18:07:42 -612.962447 0.9618 BFGS: 369 18:07:42 -612.962460 0.9624 BFGS: 370 18:07:43 -612.962480 0.9650 BFGS: 371 18:07:43 -612.962485 0.9656 BFGS: 372 18:07:43 -612.962513 0.9673 BFGS: 373 18:07:43 -612.962563 0.9684 BFGS: 374 18:07:44 -612.962709 0.9685 BFGS: 375 18:07:44 -612.963058 0.9652 BFGS: 376 18:07:44 -612.963967 0.9523 BFGS: 377 18:07:44 -612.966214 0.9153 BFGS: 378 18:07:44 -612.971534 0.8215 BFGS: 379 18:07:44 -612.982437 0.6196 BFGS: 380 18:07:44 -612.998561 0.5265 BFGS: 381 18:07:44 -613.011155 0.2941 BFGS: 382 18:07:45 -613.015230 0.0779 BFGS: 383 18:07:45 -613.015626 0.0158 BFGS: 384 18:07:45 -613.015637 0.0050 BFGS: 385 18:07:45 -613.015638 0.0022 BFGS: 386 18:07:45 -613.015638 0.0005 BFGS: 387 18:07:45 -613.015638 0.0000 BFGS: 388 18:07:45 -613.015638 0.0000 BFGS: 389 18:07:45 -613.015638 0.0000 BFGS: 390 18:07:45 -613.015638 0.0000 BFGS: 391 18:07:45 -613.015638 0.0000 BFGS: 392 18:07:46 -613.015638 0.0000 Minimization converged after 392 steps. Maximum force component: 3.54033339675249e-09 eV/Angstrom Maximum stress component: 3.308662582005886e-10 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 = [[0.00000000e+00 0.00000000e+00 8.98850225e-01] [5.00000000e-01 3.49990554e-49 8.98850225e-01] [5.00000000e-01 5.00000000e-01 3.98850225e-01] [0.00000000e+00 5.00000000e-01 3.98850225e-01] [2.50000000e-01 9.55222360e-02 8.95084734e-01] [7.50000000e-01 9.04477764e-01 8.95084734e-01] [7.50000000e-01 5.95522236e-01 3.95084734e-01] [2.50000000e-01 4.04477764e-01 3.95084734e-01] [3.75823798e-01 4.76205587e-01 1.01318917e-01] [6.24176202e-01 5.23794413e-01 1.01318917e-01] [8.75823798e-01 5.23794413e-01 1.01318917e-01] [1.24176202e-01 4.76205587e-01 1.01318917e-01] [8.75823798e-01 9.76205587e-01 6.01318917e-01] [1.24176202e-01 2.37944126e-02 6.01318917e-01] [3.75823798e-01 2.37944126e-02 6.01318917e-01] [6.24176202e-01 9.76205587e-01 6.01318917e-01] [5.27413750e-01 1.94491023e-01 2.54423601e-01] [4.72586250e-01 8.05508977e-01 2.54423601e-01] [2.74137503e-02 8.05508977e-01 2.54423601e-01] [9.72586250e-01 1.94491023e-01 2.54423601e-01] [2.74137503e-02 6.94491023e-01 7.54423601e-01] [9.72586250e-01 3.05508977e-01 7.54423601e-01] [5.27413750e-01 3.05508977e-01 7.54423601e-01] [4.72586250e-01 6.94491023e-01 7.54423601e-01]] cellpar = Cell([[4.841193823755048, 0.0, 0.0], [0.0, 5.165576361173889, -2.5149926049967253e-47], [0.0, -4.1655380508094265e-47, 3.8844982965768557]]) forces = [[ 0.00000000e+00 8.11799202e-57 -7.57028883e-10] [ 0.00000000e+00 8.11799202e-57 -7.57028883e-10] [ 0.00000000e+00 8.11799202e-57 -7.57028883e-10] [ 0.00000000e+00 8.11799202e-57 -7.57028883e-10] [-1.52761142e-29 -3.77163412e-10 3.54532786e-10] [ 1.52761142e-29 3.77163412e-10 3.54532786e-10] [-1.52761142e-29 -3.77163412e-10 3.54532786e-10] [ 7.63805708e-30 3.77163412e-10 3.54532786e-10] [-3.54033340e-09 -1.88259091e-10 3.84759408e-10] [ 3.54033340e-09 1.88259091e-10 3.84759408e-10] [-3.54033340e-09 1.88259091e-10 3.84759408e-10] [ 3.54033340e-09 -1.88259091e-10 3.84759408e-10] [-3.54033340e-09 -1.88259091e-10 3.84759408e-10] [ 3.54033340e-09 1.88259091e-10 3.84759408e-10] [-3.54033340e-09 1.88259091e-10 3.84759408e-10] [ 3.54033340e-09 -1.88259091e-10 3.84759408e-10] [ 6.11921534e-11 2.34602490e-09 -1.83512982e-10] [-6.11921534e-11 -2.34602490e-09 -1.83512982e-10] [ 6.11921534e-11 -2.34602490e-09 -1.83512982e-10] [-6.11921534e-11 2.34602490e-09 -1.83512982e-10] [ 6.11921534e-11 2.34602490e-09 -1.83512982e-10] [-6.11921534e-11 -2.34602490e-09 -1.83512982e-10] [ 6.11921534e-11 -2.34602490e-09 -1.83512982e-10] [-6.11921534e-11 2.34602490e-09 -1.83512982e-10]] stress = [-3.30866258e-10 1.59522463e-10 1.50128573e-10 8.00238500e-58 0.00000000e+00 0.00000000e+00] energy per atom = -25.542318233466137 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0