element(s): ['O', 'Si'] AFLOW prototype label: A2B_aP24_1_16a_8a Parameter names: ['a', 'b/a', 'c/a', 'alpha', 'beta', 'gamma', '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', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12', 'x13', 'y13', 'z13', 'x14', 'y14', 'z14', 'x15', 'y15', 'z15', 'x16', 'y16', 'z16', 'x17', 'y17', 'z17', 'x18', 'y18', 'z18', 'x19', 'y19', 'z19', 'x20', 'y20', 'z20', 'x21', 'y21', 'z21', 'x22', 'y22', 'z22', 'x23', 'y23', 'z23', 'x24', 'y24', 'z24'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.8215', '4.2236399', '4.1878433', '89.1933', '83.3937', '84.6739', '0.2043295', '0.088942776', '0.57447236', '0.97819114', '0.35395728', '0.75737962', '0.04680046', '0.64753587', '0.21450843', '0.8027175', '0.22863735', '0.34421514', '0.33291893', '0.77471343', '0.62485469', '0.74138487', '0.75751151', '0.81546994', '0.3720041', '0.22221791', '0.1514872', '0.57197545', '0.1639884', '0.75055041', '0.47209035', '0.83577502', '0.23041548', '0.41954618', '0.2834376', '0.93638494', '0.59335149', '0.72603733', '0.038095454', '0.7236541', '0.94796845', '0.70319933', '0.391345', '0.047253492', '0.28581551', '0.23710695', '0.59096889', '0.90380192', '0.81236058', '0.39948492', '0.087101354', '0.87519661', '0.90170124', '0.40848631', '0.40494091', '0.92096678', '0.33754481', '0.67479818', '0.07296891', '0.647619', '0.34895939', '0.18381507', '0.28503095', '0.78757421', '0.81148042', '0.68868476', '0.54107124', '0.71048161', '0.17594135', '0.48227273', '0.29256365', '0.79812131', '0.70340176', '0.66291467', '0.91489766', '0.34989836', '0.32990743', '0.065612077'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom 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'] representative atom coordinates = [[0.2043295 0.08894278 0.57447236] [0.97819114 0.35395728 0.75737962] [0.04680046 0.64753587 0.21450843] [0.8027175 0.22863735 0.34421514] [0.33291893 0.77471343 0.62485469] [0.74138487 0.75751151 0.81546994] [0.3720041 0.22221791 0.1514872 ] [0.57197545 0.1639884 0.75055041] [0.47209035 0.83577502 0.23041548] [0.41954618 0.2834376 0.93638494] [0.59335149 0.72603733 0.03809545] [0.7236541 0.94796845 0.70319933] [0.391345 0.04725349 0.28581551] [0.23710695 0.59096889 0.90380192] [0.81236058 0.39948492 0.08710135] [0.87519661 0.90170124 0.40848631] [0.40494091 0.92096678 0.33754481] [0.67479818 0.07296891 0.647619 ] [0.34895939 0.18381507 0.28503095] [0.78757421 0.81148042 0.68868476] [0.54107124 0.71048161 0.17594135] [0.48227273 0.29256365 0.79812131] [0.70340176 0.66291467 0.91489766] [0.34989836 0.32990743 0.06561208]] spacegroup = 1 cell = [[2.8215, 0, 0], [1.1061855296112, 11.865548557655, 0], [1.3593879887205, 0.040348871060928, 11.737473845114]] ========================================= Step Time Energy fmax BFGS: 0 13:46:46 -124.766089 23.1292 BFGS: 1 13:46:46 -140.734694 21.8714 BFGS: 2 13:46:46 -148.583007 15.5595 BFGS: 3 13:46:46 -154.203847 17.4351 BFGS: 4 13:46:46 -160.874083 10.3488 BFGS: 5 13:46:46 -163.957243 10.4529 BFGS: 6 13:46:47 -166.285656 6.5581 BFGS: 7 13:46:47 -167.477364 4.3571 BFGS: 8 13:46:47 -168.066755 4.8000 BFGS: 9 13:46:47 -168.498984 5.0850 BFGS: 10 13:46:47 -168.879317 5.3039 BFGS: 11 13:46:47 -169.249094 5.4770 BFGS: 12 13:46:47 -169.621894 5.6209 BFGS: 13 13:46:47 -169.999164 5.7555 BFGS: 14 13:46:47 -170.380632 5.8833 BFGS: 15 13:46:47 -170.765676 6.0045 BFGS: 16 13:46:47 -171.152701 6.1254 BFGS: 17 13:46:47 -171.546815 6.2431 BFGS: 18 13:46:47 -171.949211 6.3476 BFGS: 19 13:46:47 -172.352218 6.4552 BFGS: 20 13:46:47 -172.760337 6.5595 BFGS: 21 13:46:48 -173.177051 6.6635 BFGS: 22 13:46:48 -173.606909 6.7661 BFGS: 23 13:46:48 -173.989230 6.8658 BFGS: 24 13:46:48 -174.456162 6.9604 BFGS: 25 13:46:48 -174.936578 7.0526 BFGS: 26 13:46:48 -175.447342 7.1432 BFGS: 27 13:46:48 -175.991962 7.2289 BFGS: 28 13:46:48 -176.584075 7.3237 BFGS: 29 13:46:48 -177.177796 7.4136 BFGS: 30 13:46:48 -177.794978 7.5050 BFGS: 31 13:46:48 -178.459899 7.5913 BFGS: 32 13:46:48 -179.202542 7.6837 BFGS: 33 13:46:48 -180.056218 7.7670 BFGS: 34 13:46:48 -180.841522 10.2262 BFGS: 35 13:46:48 -181.949544 10.9129 BFGS: 36 13:46:48 -183.285521 10.7453 BFGS: 37 13:46:48 -184.907387 11.1348 BFGS: 38 13:46:48 -186.870588 10.2154 BFGS: 39 13:46:48 -188.885452 10.3278 BFGS: 40 13:46:48 -191.354513 9.2807 BFGS: 41 13:46:48 -193.852912 9.4399 BFGS: 42 13:46:48 -196.218585 10.0732 BFGS: 43 13:46:48 -198.503182 9.7758 BFGS: 44 13:46:49 -200.654738 8.8068 BFGS: 45 13:46:49 -202.528619 8.8810 BFGS: 46 13:46:49 -203.984223 9.3169 BFGS: 47 13:46:49 -205.330296 11.3383 BFGS: 48 13:46:49 -206.644556 12.5102 BFGS: 49 13:46:49 -207.904168 14.3447 BFGS: 50 13:46:49 -209.110150 15.7148 BFGS: 51 13:46:49 -210.273829 16.8309 BFGS: 52 13:46:49 -211.417828 18.4524 BFGS: 53 13:46:49 -212.548759 19.3299 BFGS: 54 13:46:49 -213.663447 20.6989 BFGS: 55 13:46:49 -214.763283 21.7897 BFGS: 56 13:46:49 -215.850977 22.8987 BFGS: 57 13:46:49 -216.930047 24.0629 BFGS: 58 13:46:49 -218.001590 25.0374 BFGS: 59 13:46:49 -219.064319 26.3377 BFGS: 60 13:46:49 -220.114224 27.2586 BFGS: 61 13:46:49 -221.146969 28.4784 BFGS: 62 13:46:49 -222.159276 29.9170 BFGS: 63 13:46:49 -223.149871 31.7184 BFGS: 64 13:46:49 -224.121195 33.4215 BFGS: 65 13:46:49 -225.078722 35.0511 BFGS: 66 13:46:50 -226.028373 36.5812 BFGS: 67 13:46:50 -226.972308 38.0686 BFGS: 68 13:46:50 -227.908362 39.4458 BFGS: 69 13:46:50 -228.834450 40.7557 BFGS: 70 13:46:50 -229.744046 41.9157 BFGS: 71 13:46:50 -230.637341 42.9934 BFGS: 72 13:46:50 -231.512633 43.9633 BFGS: 73 13:46:50 -232.373542 44.8132 BFGS: 74 13:46:50 -233.224368 45.6678 BFGS: 75 13:46:50 -234.068708 46.3812 BFGS: 76 13:46:51 -234.908977 47.1559 BFGS: 77 13:46:51 -235.744394 47.7877 BFGS: 78 13:46:51 -236.574813 48.4915 BFGS: 79 13:46:51 -237.398319 49.0509 BFGS: 80 13:46:51 -238.214155 49.6709 BFGS: 81 13:46:51 -239.020917 50.1668 BFGS: 82 13:46:52 -239.820283 50.6804 BFGS: 83 13:46:52 -240.613465 51.1578 BFGS: 84 13:46:52 -241.402461 51.5475 BFGS: 85 13:46:52 -242.189726 51.9984 BFGS: 86 13:46:52 -242.975047 52.3246 BFGS: 87 13:46:52 -243.760182 52.6960 BFGS: 88 13:46:52 -244.540555 52.8690 BFGS: 89 13:46:52 -245.321007 53.1887 BFGS: 90 13:46:52 -246.098547 53.3813 BFGS: 91 13:46:53 -246.876378 53.9002 BFGS: 92 13:46:53 -247.652601 55.2317 BFGS: 93 13:46:53 -248.429733 56.6984 BFGS: 94 13:46:53 -249.206053 58.0575 BFGS: 95 13:46:53 -249.983538 59.5095 BFGS: 96 13:46:53 -250.760360 60.8864 BFGS: 97 13:46:53 -251.538571 62.3432 BFGS: 98 13:46:54 -252.316270 63.7222 BFGS: 99 13:46:54 -253.094799 65.1333 BFGS: 100 13:46:54 -253.872834 66.5447 BFGS: 101 13:46:54 -254.650882 67.8933 BFGS: 102 13:46:54 -255.428650 69.3606 BFGS: 103 13:46:54 -256.206145 70.5799 BFGS: 104 13:46:55 -256.983705 72.0526 BFGS: 105 13:46:55 -257.760217 73.2963 BFGS: 106 13:46:55 -258.536713 74.6400 BFGS: 107 13:46:55 -259.313159 75.8133 BFGS: 108 13:46:55 -260.087830 77.1248 BFGS: 109 13:46:55 -260.864885 78.1115 BFGS: 110 13:46:55 -261.637787 79.3548 BFGS: 111 13:46:55 -262.414042 80.2660 BFGS: 112 13:46:55 -263.186533 81.2735 BFGS: 113 13:46:55 -263.961248 82.1724 BFGS: 114 13:46:56 -264.733871 82.9341 BFGS: 115 13:46:56 -265.507028 83.7654 BFGS: 116 13:46:56 -266.279909 84.3537 BFGS: 117 13:46:56 -267.052242 85.0699 BFGS: 118 13:46:56 -267.825314 85.5607 BFGS: 119 13:46:56 -268.597763 86.1191 BFGS: 120 13:46:56 -269.371202 86.6260 BFGS: 121 13:46:56 -270.146868 86.9508 BFGS: 122 13:46:56 -270.922671 87.4950 BFGS: 123 13:46:57 -271.704386 87.7728 BFGS: 124 13:46:57 -272.489001 88.2259 BFGS: 125 13:46:57 -273.278111 88.4652 BFGS: 126 13:46:57 -274.070534 88.8556 BFGS: 127 13:46:57 -274.864680 88.9171 BFGS: 128 13:46:57 -275.662222 89.2927 BFGS: 129 13:46:58 -276.461421 89.0258 BFGS: 130 13:46:58 -277.266619 89.3260 BFGS: 131 13:46:58 -278.076753 88.9087 BFGS: 132 13:46:58 -278.897546 88.8832 BFGS: 133 13:46:58 -279.730573 88.4829 BFGS: 134 13:46:58 -280.581189 88.0956 BFGS: 135 13:46:58 -281.450825 87.7480 BFGS: 136 13:46:59 -282.347223 87.0624 BFGS: 137 13:46:59 -283.268512 86.6074 BFGS: 138 13:46:59 -284.216227 85.8114 BFGS: 139 13:46:59 -285.187365 85.0613 BFGS: 140 13:46:59 -286.170875 84.2274 BFGS: 141 13:46:59 -287.177307 83.1397 BFGS: 142 13:47:00 -288.189709 82.1372 BFGS: 143 13:47:00 -289.223444 80.8199 BFGS: 144 13:47:00 -290.260789 79.5687 BFGS: 145 13:47:00 -291.317584 78.1039 BFGS: 146 13:47:00 -292.377131 76.5718 BFGS: 147 13:47:00 -293.453753 75.0788 BFGS: 148 13:47:01 -294.534188 73.3185 BFGS: 149 13:47:01 -295.628456 71.7754 BFGS: 150 13:47:01 -296.735306 70.0307 BFGS: 151 13:47:01 -297.856627 68.2824 BFGS: 152 13:47:01 -299.005660 66.6741 BFGS: 153 13:47:02 -300.172870 64.6382 BFGS: 154 13:47:02 -301.385077 62.9900 BFGS: 155 13:47:02 -302.608212 60.8592 BFGS: 156 13:47:02 -303.831967 59.0318 BFGS: 157 13:47:03 -305.015254 56.8400 BFGS: 158 13:47:03 -306.129130 54.7466 BFGS: 159 13:47:03 -307.201952 52.5157 BFGS: 160 13:47:03 -308.250859 50.2571 BFGS: 161 13:47:03 -309.308620 48.0865 BFGS: 162 13:47:03 -310.369867 46.9308 BFGS: 163 13:47:04 -311.439741 48.6378 BFGS: 164 13:47:04 -312.515756 50.2853 BFGS: 165 13:47:04 -313.599856 51.8733 BFGS: 166 13:47:04 -314.693571 53.4474 BFGS: 167 13:47:05 -315.797452 54.9645 BFGS: 168 13:47:05 -316.911731 56.4995 BFGS: 169 13:47:05 -318.032612 57.9919 BFGS: 170 13:47:06 -319.158508 59.4916 BFGS: 171 13:47:06 -320.281698 60.9351 BFGS: 172 13:47:06 -321.401527 62.3419 BFGS: 173 13:47:06 -322.506397 63.6796 BFGS: 174 13:47:07 -323.619174 64.8954 BFGS: 175 13:47:07 -324.736065 66.0584 BFGS: 176 13:47:07 -325.868435 67.1308 BFGS: 177 13:47:08 -327.003758 68.1464 BFGS: 178 13:47:08 -328.138958 69.1157 BFGS: 179 13:47:08 -329.273571 70.0245 BFGS: 180 13:47:09 -330.406294 70.9229 BFGS: 181 13:47:09 -331.543869 71.7820 BFGS: 182 13:47:10 -332.685234 72.6274 BFGS: 183 13:47:10 -333.827475 73.4636 BFGS: 184 13:47:10 -334.972574 74.2954 BFGS: 185 13:47:10 -336.114841 75.1239 BFGS: 186 13:47:10 -337.261780 75.9465 BFGS: 187 13:47:10 -338.402502 76.7539 BFGS: 188 13:47:11 -339.550350 77.5478 BFGS: 189 13:47:11 -340.692219 78.3015 BFGS: 190 13:47:11 -341.837063 79.0441 BFGS: 191 13:47:11 -342.984686 79.7161 BFGS: 192 13:47:12 -344.124500 80.3987 BFGS: 193 13:47:12 -345.275144 80.9956 BFGS: 194 13:47:12 -346.415593 81.6280 BFGS: 195 13:47:13 -347.560245 82.1977 BFGS: 196 13:47:13 -348.701303 82.8016 BFGS: 197 13:47:14 -349.838828 83.3733 BFGS: 198 13:47:14 -350.976373 83.9457 BFGS: 199 13:47:14 -352.110003 84.5269 BFGS: 200 13:47:15 -353.243533 85.0750 BFGS: 201 13:47:15 -354.377080 85.6497 BFGS: 202 13:47:15 -355.510143 86.1902 BFGS: 203 13:47:16 -356.645345 86.7343 BFGS: 204 13:47:16 -357.783584 87.2657 BFGS: 205 13:47:16 -358.923111 87.7908 BFGS: 206 13:47:16 -360.065817 88.3228 BFGS: 207 13:47:16 -361.206455 88.8409 BFGS: 208 13:47:17 -362.352517 89.3743 BFGS: 209 13:47:17 -363.497247 91.7585 BFGS: 210 13:47:17 -364.647000 95.1681 BFGS: 211 13:47:17 -365.800552 97.7530 BFGS: 212 13:47:17 -366.956864 100.9931 BFGS: 213 13:47:17 -368.120538 103.2181 BFGS: 214 13:47:18 -369.285346 105.9319 BFGS: 215 13:47:18 -370.457689 108.1764 BFGS: 216 13:47:18 -371.634836 110.2430 BFGS: 217 13:47:18 -372.817568 112.3819 BFGS: 218 13:47:18 -374.010918 113.6232 BFGS: 219 13:47:18 -375.203569 115.7799 BFGS: 220 13:47:19 -376.416889 116.9659 BFGS: 221 13:47:19 -377.645274 117.7400 BFGS: 222 13:47:19 -378.902893 119.5239 BFGS: 223 13:47:19 -380.197956 119.7976 BFGS: 224 13:47:19 -381.510466 120.5000 BFGS: 225 13:47:20 -382.858928 121.1276 BFGS: 226 13:47:20 -384.234980 121.3257 BFGS: 227 13:47:20 -385.627267 121.3305 BFGS: 228 13:47:20 -387.046788 121.2424 BFGS: 229 13:47:20 -388.474496 120.7677 BFGS: 230 13:47:20 -389.923382 120.1851 BFGS: 231 13:47:21 -391.382598 119.3280 BFGS: 232 13:47:21 -392.850713 118.2460 BFGS: 233 13:47:21 -394.335536 116.9542 BFGS: 234 13:47:21 -395.824133 115.5585 BFGS: 235 13:47:21 -397.330494 113.7496 BFGS: 236 13:47:21 -398.851404 112.1121 BFGS: 237 13:47:21 -400.381119 109.9935 BFGS: 238 13:47:22 -401.933158 107.9153 BFGS: 239 13:47:22 -403.498750 105.6983 BFGS: 240 13:47:22 -405.076815 103.2789 BFGS: 241 13:47:22 -406.675413 100.9029 BFGS: 242 13:47:22 -408.283098 99.6253 BFGS: 243 13:47:22 -409.906237 101.8294 BFGS: 244 13:47:22 -411.552339 103.9301 BFGS: 245 13:47:23 -413.219060 105.3528 BFGS: 246 13:47:23 -414.901258 107.5877 BFGS: 247 13:47:23 -416.615654 108.8482 BFGS: 248 13:47:23 -418.346282 110.4473 BFGS: 249 13:47:23 -420.106527 111.8132 BFGS: 250 13:47:23 -421.899450 112.9013 BFGS: 251 13:47:23 -423.696294 113.4666 BFGS: 252 13:47:24 -425.529039 115.4374 BFGS: 253 13:47:24 -427.379912 114.7547 BFGS: 254 13:47:24 -429.239181 115.8974 BFGS: 255 13:47:24 -431.136289 115.9550 BFGS: 256 13:47:24 -433.046533 115.8458 BFGS: 257 13:47:24 -434.977577 115.9770 BFGS: 258 13:47:25 -436.933558 115.5849 BFGS: 259 13:47:25 -438.903364 115.3136 BFGS: 260 13:47:25 -440.891712 114.7606 BFGS: 261 13:47:25 -442.896948 114.2624 BFGS: 262 13:47:25 -444.917286 113.4882 BFGS: 263 13:47:25 -446.949776 112.8242 BFGS: 264 13:47:26 -448.996354 111.8939 BFGS: 265 13:47:26 -451.061278 110.9962 BFGS: 266 13:47:26 -453.140596 109.9458 BFGS: 267 13:47:26 -455.248966 108.7902 BFGS: 268 13:47:26 -457.370136 107.6130 BFGS: 269 13:47:26 -459.533967 106.2013 BFGS: 270 13:47:26 -461.698433 104.8767 BFGS: 271 13:47:27 -463.917103 103.2702 BFGS: 272 13:47:27 -466.166191 101.6787 BFGS: 273 13:47:27 -468.475467 99.7280 BFGS: 274 13:47:27 -470.834077 97.9962 BFGS: 275 13:47:27 -473.281390 95.6066 BFGS: 276 13:47:28 -475.835963 93.6160 BFGS: 277 13:47:28 -478.448309 90.6662 BFGS: 278 13:47:28 -481.047417 88.5826 BFGS: 279 13:47:28 -483.610197 85.7853 BFGS: 280 13:47:29 -486.111791 83.0966 BFGS: 281 13:47:29 -488.633441 83.5627 BFGS: 282 13:47:29 -491.078318 84.0179 BFGS: 283 13:47:29 -493.533705 84.5363 BFGS: 284 13:47:29 -495.931106 85.1031 BFGS: 285 13:47:30 -498.314285 85.2738 BFGS: 286 13:47:30 -500.644418 85.6255 BFGS: 287 13:47:30 -502.953759 85.8418 BFGS: 288 13:47:30 -505.227345 85.8520 BFGS: 289 13:47:31 -507.475864 85.9776 BFGS: 290 13:47:31 -509.700491 85.8726 BFGS: 291 13:47:31 -511.903779 85.8294 BFGS: 292 13:47:31 -514.093474 85.5901 BFGS: 293 13:47:31 -516.269234 85.4215 BFGS: 294 13:47:32 -518.446154 84.9736 BFGS: 295 13:47:32 -520.609025 84.6788 BFGS: 296 13:47:32 -522.782724 83.9772 BFGS: 297 13:47:32 -524.957392 83.5118 BFGS: 298 13:47:32 -527.147528 82.5537 BFGS: 299 13:47:33 -529.361300 81.8488 BFGS: 300 13:47:33 -531.593217 80.6550 BFGS: 301 13:47:33 -533.875915 79.6491 BFGS: 302 13:47:33 -536.189016 78.2170 BFGS: 303 13:47:33 -538.556825 76.9259 BFGS: 304 13:47:33 -540.978067 75.2670 BFGS: 305 13:47:34 -543.432905 73.7117 BFGS: 306 13:47:34 -545.967326 71.9024 BFGS: 307 13:47:34 -548.532058 70.0769 BFGS: 308 13:47:34 -551.189612 68.1300 BFGS: 309 13:47:35 -553.876653 66.1285 BFGS: 310 13:47:35 -556.646260 64.0458 BFGS: 311 13:47:35 -559.461397 61.9259 BFGS: 312 13:47:35 -562.351767 59.7010 BFGS: 313 13:47:36 -565.308340 57.4498 BFGS: 314 13:47:36 -568.335038 55.0870 BFGS: 315 13:47:36 -571.477262 52.6153 BFGS: 316 13:47:36 -574.669477 50.1012 BFGS: 317 13:47:37 -578.051253 47.3570 BFGS: 318 13:47:37 -581.457066 44.6417 BFGS: 319 13:47:37 -585.091276 41.7446 BFGS: 320 13:47:37 -588.735925 38.8603 BFGS: 321 13:47:38 -592.519422 37.9256 BFGS: 322 13:47:38 -596.319830 38.1460 BFGS: 323 13:47:38 -600.042171 37.1547 BFGS: 324 13:47:38 -603.553046 36.7423 BFGS: 325 13:47:38 -606.845002 35.3581 BFGS: 326 13:47:39 -610.087276 34.4384 BFGS: 327 13:47:39 -613.309605 33.1004 BFGS: 328 13:47:39 -616.634343 32.2352 BFGS: 329 13:47:39 -619.983073 33.0981 BFGS: 330 13:47:40 -623.365862 33.9770 BFGS: 331 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643 13:48:18 -748.273708 2.3664 BFGS: 644 13:48:18 -748.276373 2.3349 BFGS: 645 13:48:18 -748.278867 2.3439 BFGS: 646 13:48:18 -748.280949 2.4201 BFGS: 647 13:48:18 -748.283103 2.4654 BFGS: 648 13:48:18 -748.286153 2.4974 BFGS: 649 13:48:18 -748.290816 2.4260 BFGS: 650 13:48:18 -748.297512 2.2171 BFGS: 651 13:48:18 -748.306124 1.8435 BFGS: 652 13:48:19 -748.316266 1.3317 BFGS: 653 13:48:19 -748.327513 1.0551 BFGS: 654 13:48:19 -748.338974 0.9457 BFGS: 655 13:48:19 -748.348464 0.8417 BFGS: 656 13:48:19 -748.354713 0.8335 BFGS: 657 13:48:19 -748.357967 0.8451 BFGS: 658 13:48:19 -748.359756 0.8940 BFGS: 659 13:48:19 -748.360698 0.9125 BFGS: 660 13:48:19 -748.361386 0.9061 BFGS: 661 13:48:19 -748.361918 0.8868 BFGS: 662 13:48:19 -748.362594 0.8676 BFGS: 663 13:48:19 -748.363672 0.8357 BFGS: 664 13:48:19 -748.365451 0.8554 BFGS: 665 13:48:19 -748.368500 0.8969 BFGS: 666 13:48:20 -748.372583 0.9999 BFGS: 667 13:48:20 -748.376983 0.9729 BFGS: 668 13:48:20 -748.381223 0.9050 BFGS: 669 13:48:20 -748.385275 0.9299 BFGS: 670 13:48:20 -748.388462 0.9392 BFGS: 671 13:48:20 -748.390284 0.9178 BFGS: 672 13:48:20 -748.391137 0.8737 BFGS: 673 13:48:20 -748.391512 0.8416 BFGS: 674 13:48:20 -748.391616 0.8282 BFGS: 675 13:48:20 -748.391672 0.8227 BFGS: 676 13:48:20 -748.391710 0.8221 BFGS: 677 13:48:20 -748.391741 0.8199 BFGS: 678 13:48:20 -748.391797 0.8178 BFGS: 679 13:48:20 -748.391903 0.8112 BFGS: 680 13:48:21 -748.392104 0.8004 BFGS: 681 13:48:21 -748.392495 0.7810 BFGS: 682 13:48:21 -748.393157 0.7553 BFGS: 683 13:48:21 -748.394268 0.7188 BFGS: 684 13:48:21 -748.395964 0.6721 BFGS: 685 13:48:21 -748.398302 0.6008 BFGS: 686 13:48:21 -748.400930 0.5114 BFGS: 687 13:48:21 -748.403327 0.3914 BFGS: 688 13:48:21 -748.405047 0.2677 BFGS: 689 13:48:21 -748.406000 0.1590 BFGS: 690 13:48:21 -748.406529 0.0970 BFGS: 691 13:48:21 -748.406775 0.0678 BFGS: 692 13:48:21 -748.406892 0.0560 BFGS: 693 13:48:22 -748.406946 0.0385 BFGS: 694 13:48:22 -748.406965 0.0231 BFGS: 695 13:48:22 -748.406972 0.0111 BFGS: 696 13:48:22 -748.406974 0.0061 BFGS: 697 13:48:22 -748.406975 0.0021 BFGS: 698 13:48:22 -748.406975 0.0010 BFGS: 699 13:48:22 -748.406975 0.0004 BFGS: 700 13:48:22 -748.406975 0.0002 BFGS: 701 13:48:22 -748.406975 0.0001 BFGS: 702 13:48:22 -748.406975 0.0001 BFGS: 703 13:48:22 -748.406975 0.0000 BFGS: 704 13:48:22 -748.406975 0.0000 BFGS: 705 13:48:22 -748.406975 0.0000 BFGS: 706 13:48:22 -748.406975 0.0000 BFGS: 707 13:48:23 -748.406975 0.0000 BFGS: 708 13:48:23 -748.406975 0.0000 BFGS: 709 13:48:23 -748.406975 0.0000 BFGS: 710 13:48:23 -748.406975 0.0000 BFGS: 711 13:48:23 -748.406975 0.0000 BFGS: 712 13:48:23 -748.406975 0.0000 BFGS: 713 13:48:23 -748.406975 0.0000 BFGS: 714 13:48:23 -748.406975 0.0000 BFGS: 715 13:48:23 -748.406975 0.0000 BFGS: 716 13:48:23 -748.406975 0.0000 BFGS: 717 13:48:23 -748.406975 0.0000 BFGS: 718 13:48:23 -748.406975 0.0000 Minimization converged after 718 steps. Maximum force component: 8.68102510459979e-09 eV/Angstrom Maximum stress component: 7.208966603343624e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[2.90567666e-01 5.23488629e-02 5.30892677e-01] [7.44292478e-01 3.16304149e-01 1.38949357e-01] [6.16422887e-01 5.64937263e-01 8.75766518e-01] [5.45769461e-01 2.26798301e-01 3.63151668e-01] [6.95582525e-01 9.43238383e-01 5.06117828e-01] [7.66391921e-01 9.30290429e-01 8.95113240e-01] [4.45255044e-01 9.78301047e-01 6.64745249e-02] [6.82174281e-01 1.04854813e-01 8.50807555e-01] [5.53910590e-01 6.80090092e-01 2.39515901e-01] [6.61023621e-01 1.73737848e-01 2.90697795e-02] [9.09521055e-02 7.09778042e-02 9.74192382e-01] [2.16897648e-01 8.39966906e-02 7.43722260e-01] [8.18995764e-01 8.73494329e-01 1.09606671e-01] [9.82126679e-01 4.68750605e-01 9.59961594e-01] [3.90324423e-01 4.40977632e-01 9.20417377e-02] [6.58382413e-01 8.60852717e-04 6.94032651e-01] [1.44699321e-01 8.21253225e-01 3.51936998e-01] [9.70464593e-01 2.53731020e-01 5.69484057e-01] [9.75892963e-01 9.64642625e-02 2.45111462e-01] [9.66161725e-01 8.03973750e-01 7.03859544e-01] [1.79670142e-01 7.04074908e-01 1.42220428e-02] [3.95464293e-01 3.20840212e-01 8.47246894e-01] [2.58926391e-01 5.63884764e-01 6.16039977e-01] [8.17541055e-01 4.81048765e-01 3.22372686e-01]] cellpar = Cell([[2.077288590397796, -0.5147417696456562, 0.18027569804922053], [-0.5236743396126174, 6.994327875858988, 0.7700793197009473], [0.6739124054744802, 0.44819310847893307, 5.945923901898638]]) forces = [[-2.35353978e-09 2.23366548e-09 -1.21866480e-09] [-5.46482649e-10 1.23076295e-09 -1.09663540e-09] [-2.29543886e-09 2.91916531e-10 3.11301834e-10] [-1.79391775e-09 -9.05883341e-10 2.25983369e-10] [ 2.17725665e-09 -1.85139159e-09 -3.49655827e-09] [ 1.27530520e-09 7.23407621e-10 -3.55107177e-09] [ 2.89993625e-09 2.21527154e-09 -1.63074192e-09] [ 1.99029400e-09 1.67972723e-09 1.22883299e-09] [ 1.10555697e-09 -2.37068920e-09 -1.43183203e-09] [-7.00134371e-10 -1.94560887e-09 -1.76999001e-10] [-2.05055303e-10 2.71830652e-09 -1.71996185e-09] [ 9.44373039e-10 -1.46208047e-09 -1.62880239e-09] [-3.09336597e-09 -8.68102510e-09 -7.29762522e-10] [-7.48662526e-09 -2.00007289e-09 7.36222240e-10] [ 7.09331102e-09 -2.68602479e-09 -4.72439161e-09] [-7.06595255e-10 1.71109669e-09 4.47573222e-09] [ 5.64733121e-10 -1.86620378e-10 1.49042141e-09] [ 2.86108953e-11 -1.84214628e-09 1.83657808e-09] [-2.22183569e-09 2.17048294e-09 7.13666902e-11] [ 7.05107772e-10 5.68752330e-10 4.83331134e-09] [-1.01705811e-10 6.81773409e-09 4.61347282e-09] [-9.95013149e-10 5.76289003e-10 -2.10787256e-09] [ 7.47054416e-10 -2.36994207e-09 -9.36650434e-10] [ 2.96816193e-09 3.36408365e-09 4.62671128e-09]] stress = [ 6.39304152e-11 -5.25721929e-11 2.49725235e-11 2.19269141e-12 -7.20896660e-11 -1.44401940e-11] energy per atom = -31.183623943601415 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0