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 16:34:38 -124.766089 23.129223 BFGS: 1 16:34:38 -140.734694 21.871426 BFGS: 2 16:34:39 -148.583007 15.559514 BFGS: 3 16:34:39 -154.203847 17.435126 BFGS: 4 16:34:40 -160.874083 10.348802 BFGS: 5 16:34:40 -163.957243 10.452937 BFGS: 6 16:34:41 -166.285656 6.558118 BFGS: 7 16:34:41 -167.477364 4.357144 BFGS: 8 16:34:42 -168.066755 4.799954 BFGS: 9 16:34:42 -168.498984 5.085029 BFGS: 10 16:34:43 -168.879317 5.303935 BFGS: 11 16:34:43 -169.249094 5.477000 BFGS: 12 16:34:44 -169.621894 5.620927 BFGS: 13 16:34:44 -169.999164 5.755521 BFGS: 14 16:34:45 -170.380632 5.883335 BFGS: 15 16:34:45 -170.765676 6.004530 BFGS: 16 16:34:46 -171.152701 6.125353 BFGS: 17 16:34:46 -171.546815 6.243113 BFGS: 18 16:34:46 -171.949211 6.347649 BFGS: 19 16:34:47 -172.352218 6.455224 BFGS: 20 16:34:47 -172.760337 6.559533 BFGS: 21 16:34:48 -173.177051 6.663474 BFGS: 22 16:34:48 -173.606909 6.766116 BFGS: 23 16:34:49 -173.989230 6.865793 BFGS: 24 16:34:49 -174.456162 6.960403 BFGS: 25 16:34:50 -174.936578 7.052563 BFGS: 26 16:34:50 -175.447342 7.143194 BFGS: 27 16:34:51 -175.991962 7.228869 BFGS: 28 16:34:51 -176.584075 7.323692 BFGS: 29 16:34:52 -177.177796 7.413591 BFGS: 30 16:34:52 -177.794978 7.505013 BFGS: 31 16:34:52 -178.459899 7.591253 BFGS: 32 16:34:53 -179.202542 7.683665 BFGS: 33 16:34:53 -180.056218 7.767039 BFGS: 34 16:34:54 -180.841522 10.226232 BFGS: 35 16:34:54 -181.949544 10.912919 BFGS: 36 16:34:55 -183.285521 10.745266 BFGS: 37 16:34:55 -184.907387 11.134838 BFGS: 38 16:34:56 -186.870588 10.215400 BFGS: 39 16:34:56 -188.885452 10.327812 BFGS: 40 16:34:57 -191.354513 9.280721 BFGS: 41 16:34:57 -193.852912 9.439942 BFGS: 42 16:34:58 -196.218585 10.073213 BFGS: 43 16:34:58 -198.503182 9.775836 BFGS: 44 16:34:59 -200.654738 8.806783 BFGS: 45 16:34:59 -202.528619 8.881008 BFGS: 46 16:35:00 -203.984223 9.316945 BFGS: 47 16:35:00 -205.330296 11.338343 BFGS: 48 16:35:01 -206.644556 12.510205 BFGS: 49 16:35:01 -207.904168 14.344664 BFGS: 50 16:35:02 -209.110150 15.714829 BFGS: 51 16:35:02 -210.273829 16.830940 BFGS: 52 16:35:03 -211.417828 18.452433 BFGS: 53 16:35:03 -212.548759 19.329920 BFGS: 54 16:35:04 -213.663447 20.698907 BFGS: 55 16:35:04 -214.763283 21.789688 BFGS: 56 16:35:05 -215.850977 22.898698 BFGS: 57 16:35:05 -216.930047 24.062932 BFGS: 58 16:35:06 -218.001590 25.037397 BFGS: 59 16:35:06 -219.064319 26.337687 BFGS: 60 16:35:07 -220.114224 27.258584 BFGS: 61 16:35:07 -221.146969 28.478449 BFGS: 62 16:35:08 -222.159276 29.916997 BFGS: 63 16:35:08 -223.149871 31.718442 BFGS: 64 16:35:09 -224.121195 33.421459 BFGS: 65 16:35:09 -225.078722 35.051125 BFGS: 66 16:35:10 -226.028373 36.581183 BFGS: 67 16:35:10 -226.972308 38.068628 BFGS: 68 16:35:11 -227.908362 39.445754 BFGS: 69 16:35:11 -228.834450 40.755713 BFGS: 70 16:35:12 -229.744046 41.915698 BFGS: 71 16:35:13 -230.637341 42.993425 BFGS: 72 16:35:13 -231.512633 43.963285 BFGS: 73 16:35:13 -232.373542 44.813185 BFGS: 74 16:35:14 -233.224368 45.667806 BFGS: 75 16:35:15 -234.068708 46.381212 BFGS: 76 16:35:15 -234.908977 47.155904 BFGS: 77 16:35:16 -235.744394 47.787714 BFGS: 78 16:35:16 -236.574813 48.491533 BFGS: 79 16:35:17 -237.398319 49.050899 BFGS: 80 16:35:18 -238.214155 49.670883 BFGS: 81 16:35:18 -239.020917 50.166801 BFGS: 82 16:35:19 -239.820283 50.680448 BFGS: 83 16:35:20 -240.613465 51.157755 BFGS: 84 16:35:20 -241.402461 51.547514 BFGS: 85 16:35:21 -242.189726 51.998411 BFGS: 86 16:35:22 -242.975047 52.324641 BFGS: 87 16:35:22 -243.760182 52.696036 BFGS: 88 16:35:23 -244.540555 52.869039 BFGS: 89 16:35:24 -245.321007 53.188733 BFGS: 90 16:35:24 -246.098547 53.381295 BFGS: 91 16:35:25 -246.876378 53.900151 BFGS: 92 16:35:26 -247.652601 55.231704 BFGS: 93 16:35:26 -248.429733 56.698379 BFGS: 94 16:35:27 -249.206053 58.057537 BFGS: 95 16:35:28 -249.983538 59.509450 BFGS: 96 16:35:29 -250.760360 60.886363 BFGS: 97 16:35:29 -251.538571 62.343199 BFGS: 98 16:35:30 -252.316270 63.722213 BFGS: 99 16:35:31 -253.094799 65.133322 BFGS: 100 16:35:31 -253.872834 66.544651 BFGS: 101 16:35:32 -254.650882 67.893288 BFGS: 102 16:35:33 -255.428650 69.360621 BFGS: 103 16:35:33 -256.206145 70.579871 BFGS: 104 16:35:34 -256.983705 72.052647 BFGS: 105 16:35:35 -257.760217 73.296322 BFGS: 106 16:35:35 -258.536713 74.640014 BFGS: 107 16:35:36 -259.313159 75.813330 BFGS: 108 16:35:37 -260.087830 77.124812 BFGS: 109 16:35:37 -260.864885 78.111544 BFGS: 110 16:35:38 -261.637787 79.354846 BFGS: 111 16:35:39 -262.414042 80.266004 BFGS: 112 16:35:39 -263.186533 81.273512 BFGS: 113 16:35:40 -263.961248 82.172420 BFGS: 114 16:35:41 -264.733871 82.934119 BFGS: 115 16:35:41 -265.507028 83.765387 BFGS: 116 16:35:42 -266.279909 84.353745 BFGS: 117 16:35:43 -267.052242 85.069863 BFGS: 118 16:35:43 -267.825314 85.560737 BFGS: 119 16:35:44 -268.597763 86.119058 BFGS: 120 16:35:45 -269.371202 86.626045 BFGS: 121 16:35:45 -270.146868 86.950762 BFGS: 122 16:35:46 -270.922671 87.494996 BFGS: 123 16:35:47 -271.704386 87.772772 BFGS: 124 16:35:47 -272.489001 88.225913 BFGS: 125 16:35:48 -273.278111 88.465245 BFGS: 126 16:35:49 -274.070534 88.855577 BFGS: 127 16:35:49 -274.864680 88.917064 BFGS: 128 16:35:50 -275.662222 89.292722 BFGS: 129 16:35:51 -276.461421 89.025805 BFGS: 130 16:35:51 -277.266619 89.326005 BFGS: 131 16:35:52 -278.076753 88.908698 BFGS: 132 16:35:53 -278.897546 88.883199 BFGS: 133 16:35:54 -279.730573 88.482858 BFGS: 134 16:35:54 -280.581189 88.095626 BFGS: 135 16:35:55 -281.450825 87.747980 BFGS: 136 16:35:56 -282.347223 87.062391 BFGS: 137 16:35:57 -283.268512 86.607375 BFGS: 138 16:35:57 -284.216227 85.811375 BFGS: 139 16:35:58 -285.187365 85.061348 BFGS: 140 16:35:59 -286.170875 84.227356 BFGS: 141 16:36:00 -287.177307 83.139722 BFGS: 142 16:36:01 -288.189709 82.137239 BFGS: 143 16:36:01 -289.223444 80.819870 BFGS: 144 16:36:02 -290.260789 79.568712 BFGS: 145 16:36:03 -291.317584 78.103909 BFGS: 146 16:36:04 -292.377131 76.571785 BFGS: 147 16:36:05 -293.453753 75.078786 BFGS: 148 16:36:05 -294.534188 73.318458 BFGS: 149 16:36:06 -295.628456 71.775398 BFGS: 150 16:36:07 -296.735306 70.030681 BFGS: 151 16:36:08 -297.856627 68.282412 BFGS: 152 16:36:08 -299.005660 66.674124 BFGS: 153 16:36:09 -300.172870 64.638229 BFGS: 154 16:36:10 -301.385077 62.989995 BFGS: 155 16:36:11 -302.608212 60.859220 BFGS: 156 16:36:12 -303.831967 59.031769 BFGS: 157 16:36:13 -305.015254 56.840025 BFGS: 158 16:36:13 -306.129130 54.746641 BFGS: 159 16:36:14 -307.201952 52.515690 BFGS: 160 16:36:15 -308.250859 50.257118 BFGS: 161 16:36:16 -309.308620 48.086517 BFGS: 162 16:36:17 -310.369867 46.930830 BFGS: 163 16:36:18 -311.439741 48.637800 BFGS: 164 16:36:19 -312.515756 50.285282 BFGS: 165 16:36:20 -313.599856 51.873300 BFGS: 166 16:36:20 -314.693571 53.447362 BFGS: 167 16:36:21 -315.797452 54.964549 BFGS: 168 16:36:22 -316.911731 56.499503 BFGS: 169 16:36:23 -318.032612 57.991936 BFGS: 170 16:36:24 -319.158508 59.491581 BFGS: 171 16:36:25 -320.281698 60.935108 BFGS: 172 16:36:26 -321.401527 62.341886 BFGS: 173 16:36:27 -322.506397 63.679636 BFGS: 174 16:36:28 -323.619174 64.895421 BFGS: 175 16:36:29 -324.736065 66.058383 BFGS: 176 16:36:30 -325.868435 67.130825 BFGS: 177 16:36:31 -327.003758 68.146427 BFGS: 178 16:36:32 -328.138958 69.115677 BFGS: 179 16:36:33 -329.273571 70.024478 BFGS: 180 16:36:33 -330.406294 70.922906 BFGS: 181 16:36:34 -331.543869 71.781956 BFGS: 182 16:36:35 -332.685234 72.627381 BFGS: 183 16:36:36 -333.827475 73.463588 BFGS: 184 16:36:37 -334.972574 74.295390 BFGS: 185 16:36:38 -336.114841 75.123945 BFGS: 186 16:36:38 -337.261780 75.946457 BFGS: 187 16:36:40 -338.402502 76.753925 BFGS: 188 16:36:41 -339.550350 77.547768 BFGS: 189 16:36:42 -340.692219 78.301513 BFGS: 190 16:36:43 -341.837063 79.044144 BFGS: 191 16:36:44 -342.984686 79.716075 BFGS: 192 16:36:45 -344.124500 80.398678 BFGS: 193 16:36:45 -345.275144 80.995623 BFGS: 194 16:36:46 -346.415593 81.628050 BFGS: 195 16:36:47 -347.560245 82.197722 BFGS: 196 16:36:48 -348.701303 82.801564 BFGS: 197 16:36:49 -349.838828 83.373342 BFGS: 198 16:36:50 -350.976373 83.945656 BFGS: 199 16:36:51 -352.110003 84.526925 BFGS: 200 16:36:52 -353.243533 85.075045 BFGS: 201 16:36:53 -354.377080 85.649729 BFGS: 202 16:36:54 -355.510143 86.190244 BFGS: 203 16:36:55 -356.645345 86.734296 BFGS: 204 16:36:56 -357.783584 87.265700 BFGS: 205 16:36:57 -358.923111 87.790767 BFGS: 206 16:36:58 -360.065817 88.322843 BFGS: 207 16:36:59 -361.206455 88.840876 BFGS: 208 16:37:00 -362.352517 89.374269 BFGS: 209 16:37:01 -363.497247 91.758487 BFGS: 210 16:37:02 -364.647000 95.168122 BFGS: 211 16:37:03 -365.800552 97.752972 BFGS: 212 16:37:04 -366.956864 100.993080 BFGS: 213 16:37:05 -368.120538 103.218050 BFGS: 214 16:37:06 -369.285346 105.931852 BFGS: 215 16:37:08 -370.457689 108.176378 BFGS: 216 16:37:09 -371.634836 110.242990 BFGS: 217 16:37:10 -372.817568 112.381880 BFGS: 218 16:37:11 -374.010918 113.623213 BFGS: 219 16:37:12 -375.203569 115.779896 BFGS: 220 16:37:13 -376.416889 116.965886 BFGS: 221 16:37:14 -377.645274 117.740016 BFGS: 222 16:37:15 -378.902893 119.523924 BFGS: 223 16:37:16 -380.197956 119.797598 BFGS: 224 16:37:17 -381.510466 120.500021 BFGS: 225 16:37:18 -382.858928 121.127634 BFGS: 226 16:37:19 -384.234980 121.325710 BFGS: 227 16:37:20 -385.627267 121.330476 BFGS: 228 16:37:21 -387.046788 121.242379 BFGS: 229 16:37:22 -388.474496 120.767676 BFGS: 230 16:37:23 -389.923382 120.185148 BFGS: 231 16:37:24 -391.382598 119.327990 BFGS: 232 16:37:25 -392.850713 118.246044 BFGS: 233 16:37:26 -394.335536 116.954151 BFGS: 234 16:37:27 -395.824133 115.558510 BFGS: 235 16:37:28 -397.330494 113.749551 BFGS: 236 16:37:29 -398.851404 112.112099 BFGS: 237 16:37:31 -400.381119 109.993538 BFGS: 238 16:37:32 -401.933158 107.915303 BFGS: 239 16:37:33 -403.498750 105.698253 BFGS: 240 16:37:34 -405.076815 103.278940 BFGS: 241 16:37:35 -406.675413 100.902892 BFGS: 242 16:37:36 -408.283098 99.625295 BFGS: 243 16:37:37 -409.906237 101.829377 BFGS: 244 16:37:38 -411.552339 103.930077 BFGS: 245 16:37:39 -413.219060 105.352812 BFGS: 246 16:37:40 -414.901258 107.587694 BFGS: 247 16:37:41 -416.615654 108.848170 BFGS: 248 16:37:42 -418.346282 110.447302 BFGS: 249 16:37:44 -420.106527 111.813192 BFGS: 250 16:37:45 -421.899450 112.901323 BFGS: 251 16:37:46 -423.696294 113.466581 BFGS: 252 16:37:47 -425.529039 115.437359 BFGS: 253 16:37:48 -427.379912 114.754707 BFGS: 254 16:37:49 -429.239181 115.897374 BFGS: 255 16:37:50 -431.136289 115.954963 BFGS: 256 16:37:51 -433.046533 115.845810 BFGS: 257 16:37:52 -434.977577 115.977007 BFGS: 258 16:37:53 -436.933558 115.584860 BFGS: 259 16:37:55 -438.903364 115.313646 BFGS: 260 16:37:56 -440.891712 114.760604 BFGS: 261 16:37:57 -442.896948 114.262420 BFGS: 262 16:37:58 -444.917286 113.488236 BFGS: 263 16:38:00 -446.949776 112.824246 BFGS: 264 16:38:01 -448.996354 111.893930 BFGS: 265 16:38:02 -451.061278 110.996163 BFGS: 266 16:38:03 -453.140596 109.945824 BFGS: 267 16:38:05 -455.248966 108.790158 BFGS: 268 16:38:06 -457.370136 107.612986 BFGS: 269 16:38:07 -459.533967 106.201333 BFGS: 270 16:38:09 -461.698433 104.876724 BFGS: 271 16:38:10 -463.917103 103.270187 BFGS: 272 16:38:11 -466.166191 101.678675 BFGS: 273 16:38:13 -468.475467 99.727952 BFGS: 274 16:38:14 -470.834077 97.996206 BFGS: 275 16:38:15 -473.281390 95.606596 BFGS: 276 16:38:16 -475.835963 93.616021 BFGS: 277 16:38:17 -478.448309 90.666229 BFGS: 278 16:38:19 -481.047417 88.582644 BFGS: 279 16:38:20 -483.610197 85.785325 BFGS: 280 16:38:21 -486.111791 83.096597 BFGS: 281 16:38:22 -488.633441 83.562713 BFGS: 282 16:38:23 -491.078318 84.017911 BFGS: 283 16:38:25 -493.533705 84.536342 BFGS: 284 16:38:26 -495.931106 85.103053 BFGS: 285 16:38:27 -498.314285 85.273762 BFGS: 286 16:38:29 -500.644418 85.625495 BFGS: 287 16:38:30 -502.953759 85.841800 BFGS: 288 16:38:31 -505.227345 85.852004 BFGS: 289 16:38:32 -507.475864 85.977604 BFGS: 290 16:38:34 -509.700491 85.872648 BFGS: 291 16:38:36 -511.903779 85.829445 BFGS: 292 16:38:37 -514.093474 85.590111 BFGS: 293 16:38:38 -516.269234 85.421482 BFGS: 294 16:38:40 -518.446154 84.973625 BFGS: 295 16:38:41 -520.609025 84.678840 BFGS: 296 16:38:42 -522.782724 83.977173 BFGS: 297 16:38:44 -524.957392 83.511834 BFGS: 298 16:38:45 -527.147528 82.553740 BFGS: 299 16:38:47 -529.361300 81.848775 BFGS: 300 16:38:48 -531.593217 80.655040 BFGS: 301 16:38:49 -533.875915 79.649059 BFGS: 302 16:38:50 -536.189016 78.217031 BFGS: 303 16:38:52 -538.556825 76.925892 BFGS: 304 16:38:53 -540.978067 75.266980 BFGS: 305 16:38:54 -543.432905 73.711665 BFGS: 306 16:38:55 -545.967326 71.902380 BFGS: 307 16:38:57 -548.532058 70.076917 BFGS: 308 16:38:58 -551.189612 68.129980 BFGS: 309 16:39:00 -553.876653 66.128471 BFGS: 310 16:39:01 -556.646260 64.045766 BFGS: 311 16:39:03 -559.461397 61.925916 BFGS: 312 16:39:04 -562.351767 59.701033 BFGS: 313 16:39:05 -565.308340 57.449766 BFGS: 314 16:39:07 -568.335038 55.087046 BFGS: 315 16:39:08 -571.477262 52.615300 BFGS: 316 16:39:09 -574.669477 50.101241 BFGS: 317 16:39:11 -578.051253 47.357015 BFGS: 318 16:39:12 -581.457066 44.641736 BFGS: 319 16:39:13 -585.091276 41.744607 BFGS: 320 16:39:14 -588.735925 38.860272 BFGS: 321 16:39:15 -592.519422 37.925575 BFGS: 322 16:39:17 -596.319830 38.145995 BFGS: 323 16:39:18 -600.042171 37.154677 BFGS: 324 16:39:19 -603.553046 36.742255 BFGS: 325 16:39:20 -606.845002 35.358106 BFGS: 326 16:39:21 -610.087276 34.438440 BFGS: 327 16:39:23 -613.309605 33.100372 BFGS: 328 16:39:24 -616.634343 32.235241 BFGS: 329 16:39:25 -619.983073 33.098105 BFGS: 330 16:39:26 -623.365862 33.976967 BFGS: 331 16:39:27 -626.665599 35.668958 BFGS: 332 16:39:28 -630.104035 36.118046 BFGS: 333 16:39:30 -633.320399 36.246458 BFGS: 334 16:39:31 -636.492004 36.755534 BFGS: 335 16:39:33 -639.460164 34.431613 BFGS: 336 16:39:34 -642.310758 33.119186 BFGS: 337 16:39:36 -645.052133 29.061605 BFGS: 338 16:39:37 -647.757134 27.888465 BFGS: 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-748.361386 0.906050 BFGS: 661 16:46:38 -748.361918 0.886839 BFGS: 662 16:46:40 -748.362594 0.867633 BFGS: 663 16:46:41 -748.363672 0.835735 BFGS: 664 16:46:42 -748.365451 0.855448 BFGS: 665 16:46:44 -748.368500 0.896946 BFGS: 666 16:46:45 -748.372583 0.999940 BFGS: 667 16:46:46 -748.376983 0.972886 BFGS: 668 16:46:47 -748.381223 0.904962 BFGS: 669 16:46:49 -748.385275 0.929860 BFGS: 670 16:46:50 -748.388462 0.939192 BFGS: 671 16:46:51 -748.390284 0.917814 BFGS: 672 16:46:53 -748.391137 0.873731 BFGS: 673 16:46:54 -748.391512 0.841603 BFGS: 674 16:46:55 -748.391616 0.828173 BFGS: 675 16:46:56 -748.391672 0.822693 BFGS: 676 16:46:58 -748.391710 0.822059 BFGS: 677 16:46:59 -748.391741 0.819889 BFGS: 678 16:47:00 -748.391797 0.817833 BFGS: 679 16:47:02 -748.391903 0.811204 BFGS: 680 16:47:03 -748.392104 0.800435 BFGS: 681 16:47:04 -748.392495 0.781037 BFGS: 682 16:47:06 -748.393157 0.755350 BFGS: 683 16:47:07 -748.394268 0.718826 BFGS: 684 16:47:08 -748.395964 0.672121 BFGS: 685 16:47:10 -748.398302 0.600801 BFGS: 686 16:47:11 -748.400930 0.511414 BFGS: 687 16:47:12 -748.403327 0.391407 BFGS: 688 16:47:14 -748.405047 0.267698 BFGS: 689 16:47:15 -748.406000 0.159036 BFGS: 690 16:47:17 -748.406529 0.096955 BFGS: 691 16:47:18 -748.406775 0.067798 BFGS: 692 16:47:19 -748.406892 0.055967 BFGS: 693 16:47:21 -748.406946 0.038544 BFGS: 694 16:47:22 -748.406965 0.023052 BFGS: 695 16:47:23 -748.406972 0.011084 BFGS: 696 16:47:25 -748.406974 0.006068 BFGS: 697 16:47:26 -748.406975 0.002098 BFGS: 698 16:47:27 -748.406975 0.000975 BFGS: 699 16:47:29 -748.406975 0.000370 BFGS: 700 16:47:30 -748.406975 0.000217 BFGS: 701 16:47:31 -748.406975 0.000091 BFGS: 702 16:47:33 -748.406975 0.000062 BFGS: 703 16:47:34 -748.406975 0.000026 BFGS: 704 16:47:35 -748.406975 0.000013 BFGS: 705 16:47:37 -748.406975 0.000008 BFGS: 706 16:47:38 -748.406975 0.000004 BFGS: 707 16:47:39 -748.406975 0.000002 BFGS: 708 16:47:41 -748.406975 0.000001 BFGS: 709 16:47:42 -748.406975 0.000000 BFGS: 710 16:47:43 -748.406975 0.000000 BFGS: 711 16:47:45 -748.406975 0.000000 BFGS: 712 16:47:46 -748.406975 0.000000 BFGS: 713 16:47:47 -748.406975 0.000000 BFGS: 714 16:47:49 -748.406975 0.000000 BFGS: 715 16:47:50 -748.406975 0.000000 BFGS: 716 16:47:52 -748.406975 0.000000 BFGS: 717 16:47:53 -748.406975 0.000000 BFGS: 718 16:47:55 -748.406975 0.000000 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