element(s): ['O', 'Si'] AFLOW prototype label: A2B_aP48_2_16i_8i 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: 3 Parameter values for parameter set 0: ['11.5556', '1.0100471', '0.64779847', '94.7244', '96.1759', '104.8537', '0.2302782', '0.36309291', '0.6700198', '0.52324768', '0.8655251', '0.085398183', '0.33354903', '0.68000774', '0.98111034', '0.13550887', '0.50528052', '0.87345977', '0.4315926', '0.81191551', '0.73722872', '0.35052423', '0.99177024', '0.62800274', '0.43583482', '0.85677762', '0.39749246', '0.0022988848', '0.64642472', '0.39519241', '0.17625136', '0.61636861', '0.20774782', '0.1669894', '0.54043127', '0.53053792', '0.22514745', '0.77227391', '0.50809308', '0.44780501', '0.32399935', '0.099067138', '0.30569484', '0.46824307', '0.1067649', '0.37179974', '0.22309719', '0.64225231', '0.46944382', '0.45741311', '0.73041102', '0.36377215', '0.37555261', '0.40011857', '0.35914711', '0.35493254', '0.61093966', '0.41272567', '0.42822776', '0.220992', '0.1430274', '0.64362856', '0.40934169', '0.36088974', '0.85775673', '0.56909106', '0.13233655', '0.44103851', '0.67012566', '0.23826391', '0.56761513', '0.044453926', '0.45906973', '0.75813811', '0.92507165', '0.55924048', '0.87649429', '0.3040832'] Parameter values for parameter set 1: ['12.9502', '1.0102778', '0.77893006', '95.6635', '91.6087', '93.7024', '0.67012327', '0.65713654', '0.30714441', '0.50671282', '0.61346361', '0.46474692', '0.68169048', '0.72688311', '0.5683165', '0.51670171', '0.78639921', '0.40762228', '0.80702925', '0.39073987', '0.53594919', '0.83020349', '0.53007449', '0.21088441', '0.69265792', '0.53887707', '0.6453774', '0.81969463', '0.609153', '0.46368207', '0.85190531', '0.66533148', '0.72348044', '0.98501958', '0.39862548', '0.1178895', '0.65807885', '0.34287314', '0.69267817', '0.64892252', '0.27313914', '0.43150327', '0.68119203', '0.46109964', '0.35423308', '0.99409091', '0.46191774', '0.34829234', '0.83895696', '0.46986791', '0.78874082', '0.82037576', '0.33452775', '0.27611619', '0.73905597', '0.35981234', '0.39569441', '0.57891962', '0.30108702', '0.56375739', '0.76200942', '0.64009065', '0.60399899', '0.75026516', '0.56679297', '0.32780453', '0.91985377', '0.56954305', '0.76558379', '0.89904969', '0.43032866', '0.23428632', '0.60215708', '0.69892438', '0.43614946', '0.74909919', '0.43313858', '0.67184721'] Parameter values for parameter set 2: ['12.9514', '0.395741', '1.1562071', '89.4741', '103.3817', '79.2603', '0.12459215', '0.58806375', '0.68974659', '0.57074937', '0.39214051', '0.10965987', '0.47432287', '0.086578283', '0.87989478', '0.38170847', '0.29657047', '0.012583544', '0.37103748', '0.30885928', '0.51659739', '0.31865919', '0.33846826', '0.67750503', '0.26840064', '0.34944242', '0.83960805', '0.41719356', '0.3096901', '0.19368011', '0.46315745', '0.92912483', '0.64640428', '0.48668258', '0.59405763', '0.33572171', '0.33085951', '0.32421062', '0.33549624', '0.82215924', '0.44317548', '0.58360276', '0.23132806', '0.032543347', '0.42048888', '0.13630899', '0.88211141', '0.5456306', '0.82560333', '0.93674006', '0.28756637', '0.97472742', '0.014821674', '0.62885935', '0.10201402', '0.88791397', '0.64333348', '0.44333928', '0.32266171', '0.3052051', '0.221456', '0.33481939', '0.7292072', '0.27756903', '0.30654768', '0.42286871', '0.41639431', '0.24609723', '0.62664956', '0.38840641', '0.33295316', '0.90575088', '0.47360698', '0.23036269', '0.10928035', '0.14238948', '0.86589346', '0.43862098'] 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 = [[0.2302782 0.36309291 0.6700198 ] [0.52324768 0.8655251 0.08539818] [0.33354903 0.68000774 0.98111034] [0.13550887 0.50528052 0.87345977] [0.4315926 0.81191551 0.73722872] [0.35052423 0.99177024 0.62800274] [0.43583482 0.85677762 0.39749246] [0.00229888 0.64642472 0.39519241] [0.17625136 0.61636861 0.20774782] [0.1669894 0.54043127 0.53053792] [0.22514745 0.77227391 0.50809308] [0.44780501 0.32399935 0.09906714] [0.30569484 0.46824307 0.1067649 ] [0.37179974 0.22309719 0.64225231] [0.46944382 0.45741311 0.73041102] [0.36377215 0.37555261 0.40011857] [0.35914711 0.35493254 0.61093966] [0.41272567 0.42822776 0.220992 ] [0.1430274 0.64362856 0.40934169] [0.36088974 0.85775673 0.56909106] [0.13233655 0.44103851 0.67012566] [0.23826391 0.56761513 0.04445393] [0.45906973 0.75813811 0.92507165] [0.55924048 0.87649429 0.3040832 ]] spacegroup = 2 cell = [[11.5556, 0, 0], [-2.9920612213028, 11.281673215351, 0], [-0.80532045455937, -0.85144168270497, 7.3933896499793]] ========================================= Step Time Energy fmax BFGS: 0 05:09:47 -200.721847 23.119769 BFGS: 1 05:09:48 -222.618542 19.960869 BFGS: 2 05:09:48 -243.286749 17.028609 BFGS: 3 05:09:48 -261.229122 17.600286 BFGS: 4 05:09:48 -275.754274 14.949031 BFGS: 5 05:09:48 -287.901708 11.084153 BFGS: 6 05:09:49 -296.210232 11.287200 BFGS: 7 05:09:49 -303.224989 8.307487 BFGS: 8 05:09:49 -307.985252 7.439605 BFGS: 9 05:09:49 -311.856169 5.659373 BFGS: 10 05:09:49 -314.462857 5.281648 BFGS: 11 05:09:49 -316.466505 4.831647 BFGS: 12 05:09:49 -317.869244 4.207321 BFGS: 13 05:09:50 -318.835908 3.515361 BFGS: 14 05:09:50 -319.690918 3.988411 BFGS: 15 05:09:50 -320.519538 4.419564 BFGS: 16 05:09:50 -321.381935 4.724867 BFGS: 17 05:09:50 -322.282508 5.027980 BFGS: 18 05:09:50 -323.804542 4.940290 BFGS: 19 05:09:50 -325.281020 5.037231 BFGS: 20 05:09:51 -327.460180 5.170143 BFGS: 21 05:09:51 -329.878998 5.790931 BFGS: 22 05:09:51 -332.743829 7.113609 BFGS: 23 05:09:51 -335.789944 8.110506 BFGS: 24 05:09:51 -338.971733 7.460804 BFGS: 25 05:09:51 -342.280994 7.713171 BFGS: 26 05:09:51 -345.533556 13.855743 BFGS: 27 05:09:51 -348.676616 20.852085 BFGS: 28 05:09:52 -351.571405 25.286752 BFGS: 29 05:09:52 -353.845813 25.811162 BFGS: 30 05:09:52 -356.005369 25.674082 BFGS: 31 05:09:53 -358.088700 25.872238 BFGS: 32 05:09:53 -360.136115 25.321516 BFGS: 33 05:09:53 -362.143369 25.218829 BFGS: 34 05:09:53 -364.150911 24.822538 BFGS: 35 05:09:53 -366.156531 24.446435 BFGS: 36 05:09:54 -368.105550 24.196157 BFGS: 37 05:09:54 -369.977409 23.329088 BFGS: 38 05:09:54 -371.777134 22.807509 BFGS: 39 05:09:54 -373.605734 21.363952 BFGS: 40 05:09:55 -375.449539 20.007241 BFGS: 41 05:09:55 -377.289305 18.329407 BFGS: 42 05:09:55 -379.112894 16.658168 BFGS: 43 05:09:55 -380.927109 15.118722 BFGS: 44 05:09:55 -382.737939 13.656226 BFGS: 45 05:09:56 -384.558032 13.533564 BFGS: 46 05:09:56 -386.388752 14.608332 BFGS: 47 05:09:56 -388.261667 15.503555 BFGS: 48 05:09:56 -390.147909 16.844200 BFGS: 49 05:09:57 -392.082512 17.766552 BFGS: 50 05:09:57 -394.019183 18.712891 BFGS: 51 05:09:57 -395.993122 20.202052 BFGS: 52 05:09:57 -397.982802 20.893299 BFGS: 53 05:09:57 -400.015991 22.503237 BFGS: 54 05:09:57 -402.111671 22.816007 BFGS: 55 05:09:58 -404.347484 23.677627 BFGS: 56 05:09:58 -406.733238 24.152544 BFGS: 57 05:09:58 -409.140345 23.574403 BFGS: 58 05:09:58 -411.588533 24.918297 BFGS: 59 05:09:58 -414.103894 25.637068 BFGS: 60 05:09:59 -416.685347 26.309344 BFGS: 61 05:09:59 -419.330100 26.361082 BFGS: 62 05:09:59 -422.026194 26.225835 BFGS: 63 05:09:59 -424.723614 25.791965 BFGS: 64 05:09:59 -427.408532 25.061724 BFGS: 65 05:09:59 -430.070152 24.155415 BFGS: 66 05:09:59 -432.720168 23.285217 BFGS: 67 05:10:00 -435.354771 22.990128 BFGS: 68 05:10:00 -437.970187 22.749168 BFGS: 69 05:10:00 -440.561492 21.968454 BFGS: 70 05:10:00 -443.092762 21.695264 BFGS: 71 05:10:01 -445.588549 22.128186 BFGS: 72 05:10:01 -447.996926 23.478796 BFGS: 73 05:10:01 -450.457929 25.491475 BFGS: 74 05:10:01 -452.834593 26.013277 BFGS: 75 05:10:02 -455.282773 27.428536 BFGS: 76 05:10:02 -457.722140 28.427060 BFGS: 77 05:10:02 -460.163188 29.174067 BFGS: 78 05:10:03 -462.624530 30.113491 BFGS: 79 05:10:03 -465.085642 30.561296 BFGS: 80 05:10:03 -467.549293 31.083363 BFGS: 81 05:10:03 -470.014875 31.274374 BFGS: 82 05:10:04 -472.452321 32.099368 BFGS: 83 05:10:04 -474.911428 32.632846 BFGS: 84 05:10:04 -477.371913 33.380411 BFGS: 85 05:10:05 -479.871083 33.956038 BFGS: 86 05:10:05 -482.404574 34.226428 BFGS: 87 05:10:05 -484.972010 34.674830 BFGS: 88 05:10:05 -487.571937 34.435131 BFGS: 89 05:10:05 -490.164666 34.669505 BFGS: 90 05:10:06 -492.715812 34.210828 BFGS: 91 05:10:06 -495.128518 34.079120 BFGS: 92 05:10:06 -497.391566 33.901824 BFGS: 93 05:10:06 -499.668288 32.880554 BFGS: 94 05:10:06 -501.892583 32.677672 BFGS: 95 05:10:07 -504.182062 31.614288 BFGS: 96 05:10:07 -506.440981 31.123285 BFGS: 97 05:10:07 -508.629530 29.837722 BFGS: 98 05:10:07 -510.604608 28.764807 BFGS: 99 05:10:07 -512.721957 27.975923 BFGS: 100 05:10:08 -514.888667 27.506120 BFGS: 101 05:10:08 -516.940216 27.133171 BFGS: 102 05:10:08 -519.103759 26.196011 BFGS: 103 05:10:08 -521.251557 26.021371 BFGS: 104 05:10:08 -523.549949 25.288227 BFGS: 105 05:10:09 -525.929482 24.688099 BFGS: 106 05:10:09 -528.394919 23.869426 BFGS: 107 05:10:09 -530.897682 22.617306 BFGS: 108 05:10:09 -533.337162 21.578828 BFGS: 109 05:10:09 -535.669345 20.235585 BFGS: 110 05:10:09 -537.834238 19.074509 BFGS: 111 05:10:10 -539.872278 18.154733 BFGS: 112 05:10:10 -541.787590 17.214200 BFGS: 113 05:10:10 -543.642121 16.185885 BFGS: 114 05:10:10 -545.430964 15.417779 BFGS: 115 05:10:10 -547.185030 14.519487 BFGS: 116 05:10:10 -548.919810 13.749838 BFGS: 117 05:10:10 -550.631052 13.640323 BFGS: 118 05:10:11 -552.359892 13.625659 BFGS: 119 05:10:11 -554.070991 13.538989 BFGS: 120 05:10:11 -555.803715 13.513087 BFGS: 121 05:10:11 -557.536588 13.473202 BFGS: 122 05:10:11 -559.280764 13.446416 BFGS: 123 05:10:12 -561.030215 13.417170 BFGS: 124 05:10:12 -562.783391 13.615400 BFGS: 125 05:10:12 -564.540268 13.908085 BFGS: 126 05:10:12 -566.294990 14.261247 BFGS: 127 05:10:12 -568.050002 14.539980 BFGS: 128 05:10:12 -569.797815 14.881779 BFGS: 129 05:10:13 -571.541893 15.150189 BFGS: 130 05:10:13 -573.273178 15.479668 BFGS: 131 05:10:13 -574.996941 15.744352 BFGS: 132 05:10:13 -576.698982 16.052250 BFGS: 133 05:10:13 -578.378623 16.304050 BFGS: 134 05:10:13 -580.000557 16.564378 BFGS: 135 05:10:13 -581.563592 16.686474 BFGS: 136 05:10:13 -583.194029 16.966073 BFGS: 137 05:10:14 -584.776655 17.531388 BFGS: 138 05:10:14 -586.308964 18.033766 BFGS: 139 05:10:14 -587.795500 18.372597 BFGS: 140 05:10:14 -589.227299 18.676727 BFGS: 141 05:10:14 -590.618253 18.854502 BFGS: 142 05:10:14 -591.974687 19.025141 BFGS: 143 05:10:14 -593.303433 19.160870 BFGS: 144 05:10:15 -594.618566 19.281816 BFGS: 145 05:10:15 -595.903217 19.406453 BFGS: 146 05:10:15 -597.164860 19.509435 BFGS: 147 05:10:15 -598.615087 19.459313 BFGS: 148 05:10:15 -599.982291 19.457476 BFGS: 149 05:10:16 -601.350449 19.450068 BFGS: 150 05:10:16 -602.718281 19.427475 BFGS: 151 05:10:17 -604.084319 19.382683 BFGS: 152 05:10:17 -605.442103 19.318230 BFGS: 153 05:10:17 -606.793264 19.228761 BFGS: 154 05:10:17 -608.132484 19.124212 BFGS: 155 05:10:18 -609.460143 18.992225 BFGS: 156 05:10:18 -610.775602 18.848963 BFGS: 157 05:10:18 -612.077629 18.694422 BFGS: 158 05:10:18 -613.363345 18.512207 BFGS: 159 05:10:18 -614.638572 18.337368 BFGS: 160 05:10:19 -615.903131 18.133517 BFGS: 161 05:10:19 -617.160317 17.936650 BFGS: 162 05:10:19 -618.412224 17.832170 BFGS: 163 05:10:20 -619.662419 17.680275 BFGS: 164 05:10:20 -620.911498 17.537119 BFGS: 165 05:10:20 -622.160198 17.878861 BFGS: 166 05:10:21 -623.407425 18.218789 BFGS: 167 05:10:21 -624.655031 18.568456 BFGS: 168 05:10:22 -625.900877 18.914783 BFGS: 169 05:10:22 -627.147213 19.268420 BFGS: 170 05:10:23 -628.392677 19.620974 BFGS: 171 05:10:24 -629.637174 19.976617 BFGS: 172 05:10:24 -630.880498 20.326251 BFGS: 173 05:10:24 -632.124288 20.687532 BFGS: 174 05:10:25 -633.366803 21.030461 BFGS: 175 05:10:25 -634.608460 21.390401 BFGS: 176 05:10:25 -635.850048 21.727586 BFGS: 177 05:10:26 -637.087715 22.084027 BFGS: 178 05:10:26 -638.328563 22.423157 BFGS: 179 05:10:26 -639.560621 22.751000 BFGS: 180 05:10:27 -640.796985 23.103265 BFGS: 181 05:10:27 -642.019761 23.396843 BFGS: 182 05:10:27 -643.248115 23.762975 BFGS: 183 05:10:28 -644.460781 24.034192 BFGS: 184 05:10:28 -645.672035 24.370870 BFGS: 185 05:10:28 -646.871001 24.656096 BFGS: 186 05:10:29 -648.061210 24.949679 BFGS: 187 05:10:30 -649.241857 25.237814 BFGS: 188 05:10:32 -650.413753 25.500860 BFGS: 189 05:10:32 -651.580368 25.775633 BFGS: 190 05:10:33 -652.744697 26.019323 BFGS: 191 05:10:34 -653.909860 26.271873 BFGS: 192 05:10:37 -655.077018 26.497566 BFGS: 193 05:10:40 -656.244787 26.713825 BFGS: 194 05:10:44 -657.412641 26.908130 BFGS: 195 05:10:46 -658.577756 27.092502 BFGS: 196 05:10:48 -659.738892 27.260306 BFGS: 197 05:10:51 -660.893256 27.417398 BFGS: 198 05:10:59 -662.042116 27.565327 BFGS: 199 05:11:04 -663.184262 27.702139 BFGS: 200 05:11:10 -664.321365 27.834910 BFGS: 201 05:11:14 -665.452733 27.950350 BFGS: 202 05:11:20 -666.575914 28.052973 BFGS: 203 05:11:25 -667.703685 28.165553 BFGS: 204 05:11:29 -668.814537 28.202449 BFGS: 205 05:11:34 -669.936145 28.295585 BFGS: 206 05:11:39 -671.046913 28.309407 BFGS: 207 05:11:46 -672.159631 28.350067 BFGS: 208 05:11:52 -673.267454 28.331947 BFGS: 209 05:11:54 -674.370992 28.336927 BFGS: 210 05:11:58 -675.469268 28.279434 BFGS: 211 05:12:02 -676.554252 28.778228 BFGS: 212 05:12:08 -677.631687 29.597850 BFGS: 213 05:12:13 -678.689863 30.377834 BFGS: 214 05:12:17 -679.739746 31.090842 BFGS: 215 05:12:21 -680.773840 31.891037 BFGS: 216 05:12:24 -681.802880 32.459236 BFGS: 217 05:12:29 -682.826346 33.305081 BFGS: 218 05:12:32 -683.849240 33.847598 BFGS: 219 05:12:35 -684.871056 34.622291 BFGS: 220 05:12:38 -685.895274 35.213427 BFGS: 221 05:12:46 -686.918715 35.915937 BFGS: 222 05:12:52 -687.945425 36.537176 BFGS: 223 05:12:55 -688.971409 37.213000 BFGS: 224 05:12:57 -690.001177 37.840535 BFGS: 225 05:12:59 -691.030312 38.483293 BFGS: 226 05:13:07 -692.059982 39.124533 BFGS: 227 05:13:12 -693.091608 39.723870 BFGS: 228 05:13:17 -694.116634 40.363365 BFGS: 229 05:13:21 -695.147264 40.900040 BFGS: 230 05:13:25 -696.162956 41.502457 BFGS: 231 05:13:31 -697.185133 41.996238 BFGS: 232 05:13:33 -698.192328 42.498564 BFGS: 233 05:13:38 -699.200220 42.958784 BFGS: 234 05:13:43 -700.203475 43.369016 BFGS: 235 05:13:47 -701.203349 43.749227 BFGS: 236 05:13:53 -702.207000 44.134562 BFGS: 237 05:14:01 -703.206718 44.409045 BFGS: 238 05:14:05 -704.211507 44.763233 BFGS: 239 05:14:09 -705.214872 44.997583 BFGS: 240 05:14:13 -706.219766 45.279939 BFGS: 241 05:14:14 -707.224600 45.482188 BFGS: 242 05:14:16 -708.229012 45.707423 BFGS: 243 05:14:19 -709.232627 45.867752 BFGS: 244 05:14:23 -710.233780 46.058625 BFGS: 245 05:14:27 -711.233859 46.164594 BFGS: 246 05:14:31 -712.231045 46.332637 BFGS: 247 05:14:35 -713.227866 46.394909 BFGS: 248 05:14:40 -714.220777 46.519281 BFGS: 249 05:14:43 -715.213167 46.582463 BFGS: 250 05:14:48 -716.202540 46.650056 BFGS: 251 05:14:54 -717.190629 46.720902 BFGS: 252 05:14:59 -718.174930 46.745117 BFGS: 253 05:15:01 -719.182285 46.838041 BFGS: 254 05:15:02 -720.191757 46.860074 BFGS: 255 05:15:05 -721.223738 46.926323 BFGS: 256 05:15:07 -722.254649 46.996608 BFGS: 257 05:15:11 -723.278525 47.082202 BFGS: 258 05:15:17 -724.307604 47.146597 BFGS: 259 05:15:22 -725.337606 47.253930 BFGS: 260 05:15:24 -726.371460 47.360817 BFGS: 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-1453.001065 8.180864 BFGS: 910 05:31:25 -1453.079492 8.131415 BFGS: 911 05:31:26 -1453.160331 8.065471 BFGS: 912 05:31:28 -1453.250144 7.885566 BFGS: 913 05:31:30 -1453.336038 7.702433 BFGS: 914 05:31:32 -1453.419003 7.466547 BFGS: 915 05:31:34 -1453.494207 7.261038 BFGS: 916 05:31:36 -1453.563388 7.045283 BFGS: 917 05:31:42 -1453.627355 6.858222 BFGS: 918 05:31:44 -1453.686881 6.670570 BFGS: 919 05:31:46 -1453.742658 6.507176 BFGS: 920 05:31:47 -1453.795463 6.341242 BFGS: 921 05:31:48 -1453.845649 6.193279 BFGS: 922 05:31:49 -1453.892641 6.034865 BFGS: 923 05:31:51 -1453.937113 5.896632 BFGS: 924 05:31:53 -1453.977738 5.736303 BFGS: 925 05:31:54 -1454.015837 5.604424 BFGS: 926 05:31:55 -1454.051478 5.419681 BFGS: 927 05:31:56 -1454.086614 5.339443 BFGS: 928 05:31:57 -1454.122354 5.155484 BFGS: 929 05:31:58 -1454.190048 5.274257 BFGS: 930 05:31:58 -1454.246287 5.240348 BFGS: 931 05:32:00 -1454.296330 5.417055 BFGS: 932 05:32:00 -1454.344946 5.451874 BFGS: 933 05:32:01 -1454.391715 5.422577 BFGS: 934 05:32:02 -1454.426613 5.309575 BFGS: 935 05:32:03 -1454.460106 5.178035 BFGS: 936 05:32:04 -1454.491873 5.034371 BFGS: 937 05:32:05 -1454.522515 4.880358 BFGS: 938 05:32:05 -1454.552053 4.722514 BFGS: 939 05:32:06 -1454.580763 4.544360 BFGS: 940 05:32:07 -1454.609689 4.368404 BFGS: 941 05:32:08 -1454.639986 4.138011 BFGS: 942 05:32:09 -1454.674763 3.928184 BFGS: 943 05:32:10 -1454.703964 3.724597 BFGS: 944 05:32:10 -1454.733839 3.767170 BFGS: 945 05:32:11 -1454.758152 3.756416 BFGS: 946 05:32:12 -1454.780041 3.899308 BFGS: 947 05:32:12 -1454.794094 3.914948 BFGS: 948 05:32:13 -1454.816722 3.919994 BFGS: 949 05:32:13 -1454.829493 3.854333 BFGS: 950 05:32:14 -1454.840946 3.786287 BFGS: 951 05:32:15 -1454.852084 3.701836 BFGS: 952 05:32:15 -1454.863048 3.646006 BFGS: 953 05:32:16 -1454.876864 3.615683 BFGS: 954 05:32:16 -1454.893864 3.631698 BFGS: 955 05:32:17 -1454.912228 3.681684 BFGS: 956 05:32:18 -1454.933692 3.693816 BFGS: 957 05:32:19 -1454.959312 3.638069 BFGS: 958 05:32:21 -1454.988808 3.438296 BFGS: 959 05:32:23 -1455.019779 3.235307 BFGS: 960 05:32:24 -1455.048596 3.094461 BFGS: 961 05:32:26 -1455.080444 3.005089 BFGS: 962 05:32:28 -1455.120795 2.903763 BFGS: 963 05:32:29 -1455.148029 2.874316 BFGS: 964 05:32:30 -1455.168757 2.859097 BFGS: 965 05:32:31 -1455.184752 3.089805 BFGS: 966 05:32:31 -1455.199575 3.288856 BFGS: 967 05:32:32 -1455.214189 3.404152 BFGS: 968 05:32:32 -1455.227360 3.434210 BFGS: 969 05:32:33 -1455.240332 3.363188 BFGS: 970 05:32:34 -1455.255171 3.255772 BFGS: 971 05:32:35 -1455.272363 3.114887 BFGS: 972 05:32:39 -1455.289084 3.050804 BFGS: 973 05:32:43 -1455.304678 3.054018 BFGS: 974 05:32:45 -1455.320030 3.147491 BFGS: 975 05:32:46 -1455.335344 3.260206 BFGS: 976 05:32:47 -1455.349204 3.370355 BFGS: 977 05:32:49 -1455.361125 3.396046 BFGS: 978 05:32:51 -1455.373287 3.369181 BFGS: 979 05:32:51 -1455.388609 3.250081 BFGS: 980 05:32:52 -1455.406802 3.067218 BFGS: 981 05:32:54 -1455.424217 2.826067 BFGS: 982 05:32:55 -1455.438553 2.610966 BFGS: 983 05:32:56 -1455.451731 2.397606 BFGS: 984 05:32:57 -1455.467328 2.175186 BFGS: 985 05:32:58 -1455.485205 1.929429 BFGS: 986 05:32:58 -1455.501521 1.746278 BFGS: 987 05:32:59 -1455.514652 1.632510 BFGS: 988 05:33:00 -1455.527103 1.568721 BFGS: 989 05:33:02 -1455.541982 1.508775 BFGS: 990 05:33:06 -1455.559439 1.558475 BFGS: 991 05:33:07 -1455.576271 1.595323 BFGS: 992 05:33:08 -1455.588590 1.592263 BFGS: 993 05:33:09 -1455.596801 1.557561 BFGS: 994 05:33:10 -1455.603153 1.511298 BFGS: 995 05:33:11 -1455.608940 1.474994 BFGS: 996 05:33:12 -1455.614715 1.444088 BFGS: 997 05:33:13 -1455.621692 1.449980 BFGS: 998 05:33:14 -1455.631137 1.474947 BFGS: 999 05:33:16 -1455.644624 1.539482 BFGS: 1000 05:33:17 -1455.661242 1.598302 BFGS: 1001 05:33:19 -1455.677966 1.624808 BFGS: 1002 05:33:20 -1455.692522 1.591519 BFGS: 1003 05:33:21 -1455.705850 1.582184 BFGS: 1004 05:33:21 -1455.718720 1.442395 BFGS: 1005 05:33:22 -1455.729597 1.395133 BFGS: 1006 05:33:23 -1455.736861 1.371548 BFGS: 1007 05:33:24 -1455.741171 1.403537 BFGS: 1008 05:33:25 -1455.744547 1.454229 BFGS: 1009 05:33:26 -1455.748360 1.525408 BFGS: 1010 05:33:27 -1455.753846 1.625524 BFGS: 1011 05:33:28 -1455.762768 1.762831 BFGS: 1012 05:33:28 -1455.776953 1.915078 BFGS: 1013 05:33:29 -1455.796136 2.011923 BFGS: 1014 05:33:30 -1455.816608 1.961112 BFGS: 1015 05:33:31 -1455.834882 1.764127 BFGS: 1016 05:33:32 -1455.849832 1.523251 BFGS: 1017 05:33:35 -1455.861787 1.344391 BFGS: 1018 05:33:36 -1455.869708 1.277238 BFGS: 1019 05:33:37 -1455.874381 1.275361 BFGS: 1020 05:33:37 -1455.877986 1.288430 BFGS: 1021 05:33:39 -1455.882735 1.309088 BFGS: 1022 05:33:39 -1455.890120 1.324031 BFGS: 1023 05:33:39 -1455.901774 1.330935 BFGS: 1024 05:33:40 -1455.918159 1.437399 BFGS: 1025 05:33:41 -1455.939364 1.430132 BFGS: 1026 05:33:41 -1455.958678 1.219124 BFGS: 1027 05:33:42 -1455.971022 0.912610 BFGS: 1028 05:33:42 -1455.975817 0.875916 BFGS: 1029 05:33:43 -1455.977779 0.923553 BFGS: 1030 05:33:45 -1455.979363 1.023196 BFGS: 1031 05:33:45 -1455.981476 1.124124 BFGS: 1032 05:33:45 -1455.984599 1.223591 BFGS: 1033 05:33:46 -1455.989579 1.282166 BFGS: 1034 05:33:47 -1455.997516 1.268167 BFGS: 1035 05:33:47 -1456.009715 1.110370 BFGS: 1036 05:33:48 -1456.024168 0.878762 BFGS: 1037 05:33:49 -1456.035331 0.897328 BFGS: 1038 05:33:50 -1456.040337 0.876705 BFGS: 1039 05:33:52 -1456.041952 0.907063 BFGS: 1040 05:33:53 -1456.042753 0.924883 BFGS: 1041 05:33:54 -1456.043585 0.934727 BFGS: 1042 05:33:56 -1456.044848 0.934948 BFGS: 1043 05:33:58 -1456.046921 0.917217 BFGS: 1044 05:34:00 -1456.050228 0.873521 BFGS: 1045 05:34:02 -1456.054865 0.867382 BFGS: 1046 05:34:03 -1456.060421 0.843764 BFGS: 1047 05:34:06 -1456.066213 0.762953 BFGS: 1048 05:34:07 -1456.071452 0.691944 BFGS: 1049 05:34:09 -1456.075193 0.660533 BFGS: 1050 05:34:10 -1456.076999 0.655376 BFGS: 1051 05:34:11 -1456.077624 0.658486 BFGS: 1052 05:34:11 -1456.077896 0.653868 BFGS: 1053 05:34:12 -1456.078185 0.646816 BFGS: 1054 05:34:13 -1456.078724 0.650020 BFGS: 1055 05:34:13 -1456.079876 0.678413 BFGS: 1056 05:34:14 -1456.082074 0.701862 BFGS: 1057 05:34:14 -1456.086000 0.715094 BFGS: 1058 05:34:14 -1456.090380 0.704032 BFGS: 1059 05:34:15 -1456.095085 0.670156 BFGS: 1060 05:34:16 -1456.099758 0.618021 BFGS: 1061 05:34:16 -1456.104168 0.554898 BFGS: 1062 05:34:17 -1456.107920 0.495904 BFGS: 1063 05:34:18 -1456.110654 0.460315 BFGS: 1064 05:34:19 -1456.111985 0.441095 BFGS: 1065 05:34:19 -1456.112183 0.441799 BFGS: 1066 05:34:20 -1456.112449 0.438253 BFGS: 1067 05:34:21 -1456.112508 0.436058 BFGS: 1068 05:34:21 -1456.112594 0.435538 BFGS: 1069 05:34:22 -1456.112675 0.445314 BFGS: 1070 05:34:23 -1456.112819 0.456813 BFGS: 1071 05:34:23 -1456.113074 0.461788 BFGS: 1072 05:34:25 -1456.113643 0.461923 BFGS: 1073 05:34:26 -1456.114874 0.443830 BFGS: 1074 05:34:28 -1456.116855 0.441818 BFGS: 1075 05:34:29 -1456.119360 0.445803 BFGS: 1076 05:34:29 -1456.122252 0.426382 BFGS: 1077 05:34:30 -1456.125348 0.385183 BFGS: 1078 05:34:31 -1456.128357 0.323298 BFGS: 1079 05:34:32 -1456.130840 0.242713 BFGS: 1080 05:34:33 -1456.132490 0.216457 BFGS: 1081 05:34:33 -1456.132930 0.192657 BFGS: 1082 05:34:34 -1456.133025 0.190530 BFGS: 1083 05:34:35 -1456.133077 0.190056 BFGS: 1084 05:34:36 -1456.133088 0.189137 BFGS: 1085 05:34:37 -1456.133108 0.188132 BFGS: 1086 05:34:38 -1456.133143 0.183414 BFGS: 1087 05:34:39 -1456.133181 0.181295 BFGS: 1088 05:34:40 -1456.133476 0.171478 BFGS: 1089 05:34:40 -1456.133734 0.163314 BFGS: 1090 05:34:41 -1456.134310 0.131140 BFGS: 1091 05:34:42 -1456.134945 0.102938 BFGS: 1092 05:34:43 -1456.135746 0.085157 BFGS: 1093 05:34:44 -1456.136180 0.060121 BFGS: 1094 05:34:45 -1456.136340 0.051718 BFGS: 1095 05:34:46 -1456.136392 0.039723 BFGS: 1096 05:34:46 -1456.136404 0.037752 BFGS: 1097 05:34:47 -1456.136406 0.038913 BFGS: 1098 05:34:48 -1456.136407 0.038697 BFGS: 1099 05:34:48 -1456.136408 0.038406 BFGS: 1100 05:34:49 -1456.136408 0.037797 BFGS: 1101 05:34:50 -1456.136410 0.037930 BFGS: 1102 05:34:51 -1456.136414 0.040060 BFGS: 1103 05:34:52 -1456.136424 0.041832 BFGS: 1104 05:34:53 -1456.136443 0.040902 BFGS: 1105 05:34:55 -1456.136473 0.033205 BFGS: 1106 05:34:57 -1456.136504 0.019597 BFGS: 1107 05:34:57 -1456.136519 0.008601 BFGS: 1108 05:34:58 -1456.136522 0.002250 BFGS: 1109 05:34:58 -1456.136523 0.001118 BFGS: 1110 05:34:59 -1456.136523 0.000485 BFGS: 1111 05:34:59 -1456.136523 0.000100 BFGS: 1112 05:35:00 -1456.136523 0.000037 BFGS: 1113 05:35:01 -1456.136523 0.000023 BFGS: 1114 05:35:01 -1456.136523 0.000006 BFGS: 1115 05:35:01 -1456.136523 0.000002 BFGS: 1116 05:35:02 -1456.136523 0.000001 BFGS: 1117 05:35:02 -1456.136523 0.000000 BFGS: 1118 05:35:03 -1456.136523 0.000000 BFGS: 1119 05:35:03 -1456.136523 0.000000 BFGS: 1120 05:35:03 -1456.136523 0.000000 BFGS: 1121 05:35:05 -1456.136523 0.000000 BFGS: 1122 05:35:06 -1456.136523 0.000000 BFGS: 1123 05:35:06 -1456.136523 0.000000 BFGS: 1124 05:35:07 -1456.136523 0.000000 Minimization converged after 1124 steps. Maximum force component: 1.0388808785455339e-08 eV/Angstrom Maximum stress component: 3.302645321314605e-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', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[7.82241233e-02 2.63173050e-01 8.63265472e-01] [9.21775877e-01 7.36826950e-01 1.36734528e-01] [1.27713747e-01 9.68187800e-01 9.23161046e-01] [8.72286253e-01 3.18122005e-02 7.68389538e-02] [4.28720744e-01 6.27061521e-01 9.17955549e-01] [5.71279256e-01 3.72938479e-01 8.20444506e-02] [5.68419169e-01 5.32094907e-01 9.14355304e-01] [4.31580831e-01 4.67905093e-01 8.56446959e-02] [3.71152856e-01 7.87415824e-01 9.89824864e-01] [6.28847144e-01 2.12584176e-01 1.01751361e-02] [5.24093605e-01 1.08500778e-01 5.25343115e-01] [4.75906395e-01 8.91499222e-01 4.74656885e-01] [5.80444795e-01 7.72572227e-01 5.29215633e-01] [4.19555205e-01 2.27427773e-01 4.70784367e-01] [6.60812306e-02 6.61608784e-01 2.38447114e-01] [9.33918769e-01 3.38391216e-01 7.61552886e-01] [4.79342555e-01 7.23552910e-01 2.28783964e-01] [5.20657445e-01 2.76447090e-01 7.71216036e-01] [5.21909468e-01 6.19398310e-01 6.83398325e-01] [4.78090532e-01 3.80601690e-01 3.16601675e-01] [5.33696207e-01 8.15702450e-01 8.22304396e-01] [4.66303793e-01 1.84297550e-01 1.77695604e-01] [1.75660246e-01 1.28916305e-01 7.74325193e-01] [8.24339754e-01 8.71083695e-01 2.25674807e-01] [4.49958329e-02 4.37498725e-01 5.69544359e-01] [9.55004167e-01 5.62501275e-01 4.30455641e-01] [1.56349001e-02 9.48353080e-01 1.44117333e-01] [9.84365100e-01 5.16469202e-02 8.55882667e-01] [3.72946795e-01 2.53306806e-01 9.48160499e-01] [6.27053205e-01 7.46693194e-01 5.18395012e-02] [4.36840597e-01 5.56238151e-01 3.79681324e-01] [5.63159403e-01 4.43761849e-01 6.20318676e-01] [2.94792660e-01 3.75885881e-01 6.67253053e-01] [7.05207340e-01 6.24114119e-01 3.32746947e-01] [2.01607988e-01 2.18204691e-01 1.94538948e-01] [7.98392012e-01 7.81795309e-01 8.05461052e-01] [2.79635255e-01 6.68052781e-01 5.57226082e-01] [7.20364745e-01 3.31947219e-01 4.42773918e-01] [7.21733021e-01 6.22225242e-02 7.47837698e-01] [2.78266979e-01 9.37777476e-01 2.52162302e-01] [9.32026071e-01 3.11335080e-01 1.58825466e-01] [6.79739288e-02 6.88664920e-01 8.41174534e-01] [2.13142288e-01 5.28245736e-01 7.86209983e-02] [7.86857712e-01 4.71754264e-01 9.21379002e-01] [6.24512416e-01 9.99243508e-01 2.02751336e-01] [3.75487584e-01 7.56491601e-04 7.97248664e-01] [9.60361210e-01 1.31890828e-01 4.82878862e-01] [3.96387899e-02 8.68109172e-01 5.17121138e-01]] cellpar = Cell([[6.628886736928014, -0.21660865001947197, 0.442074228445095], [-2.3276445593027484, 6.107199334719002, 0.6478864270525674], [-0.9634993210139315, -1.5251947968907358, 3.922529217063952]]) forces = [[-2.31297700e-09 -6.83153711e-09 -6.48342746e-09] [ 2.31297700e-09 6.83153711e-09 6.48342746e-09] [ 7.52563236e-10 -7.34462971e-10 -5.65861444e-10] [-7.52563236e-10 7.34462971e-10 5.65861444e-10] [-1.03888088e-08 7.35428772e-10 -5.07809378e-09] [ 1.03888088e-08 -7.35428772e-10 5.07809378e-09] [-2.55643228e-10 -9.04415785e-09 3.17411912e-09] [ 2.55643228e-10 9.04415785e-09 -3.17411912e-09] [ 6.68252670e-10 8.61424998e-10 1.00830931e-09] [-6.68252670e-10 -8.61424998e-10 -1.00830931e-09] [ 1.10026167e-09 6.02334119e-09 3.70427589e-09] [-1.10026167e-09 -6.02334119e-09 -3.70427589e-09] [-4.74611533e-09 -1.44592874e-09 7.58389344e-09] [ 4.74611533e-09 1.44592874e-09 -7.58389344e-09] [ 2.20435134e-09 -2.20229031e-09 2.48341362e-10] [-2.20435134e-09 2.20229031e-09 -2.48341362e-10] [-4.30645042e-09 -7.45366925e-09 -1.57315592e-09] [ 4.30645042e-09 7.45366925e-09 1.57315592e-09] [-2.09634058e-09 8.19636835e-09 6.03909587e-09] [ 2.09634058e-09 -8.19636835e-09 -6.03909587e-09] [ 4.88418741e-09 -2.49242447e-09 -9.15680549e-09] [-4.88418741e-09 2.49242447e-09 9.15680549e-09] [ 2.32107903e-09 1.95605108e-09 4.46467514e-09] [-2.32107903e-09 -1.95605108e-09 -4.46467514e-09] [-1.68813082e-09 -2.57660258e-10 -7.32132194e-10] [ 1.68813082e-09 2.57660258e-10 7.32132194e-10] [-2.07135857e-09 -8.60099262e-11 1.73718658e-09] [ 2.07135857e-09 8.60099262e-11 -1.73718658e-09] [-1.64556215e-09 -6.08511532e-09 -7.03861470e-09] [ 1.64556215e-09 6.08511532e-09 7.03861470e-09] [-7.26833146e-09 9.57425938e-09 -5.91355690e-09] [ 7.26833146e-09 -9.57425938e-09 5.91355690e-09] [ 5.34104359e-09 6.14786077e-09 -2.54998817e-10] [-5.34104359e-09 -6.14786077e-09 2.54998817e-10] [-1.84154844e-09 -3.40649575e-09 4.96768737e-09] [ 1.84154844e-09 3.40649575e-09 -4.96768737e-09] [-1.68436502e-09 -1.17916452e-09 -1.01969214e-09] [ 1.68436502e-09 1.17916452e-09 1.01969214e-09] [-5.50965986e-10 2.83219944e-09 4.87969642e-09] [ 5.50965986e-10 -2.83219944e-09 -4.87969642e-09] [ 7.91233994e-10 -9.82119756e-10 -7.64155805e-11] [-7.91233994e-10 9.82119756e-10 7.64155805e-11] [-1.48442944e-09 8.72927102e-09 6.49875254e-09] [ 1.48442944e-09 -8.72927102e-09 -6.49875254e-09] [-4.57526682e-09 3.89116790e-10 -4.37001292e-09] [ 4.57526682e-09 -3.89116790e-10 4.37001292e-09] [ 2.35438810e-09 1.33453000e-09 2.31958493e-09] [-2.35438810e-09 -1.33453000e-09 -2.31958493e-09]] stress = [-3.30264532e-10 1.74643487e-10 -2.08891011e-10 -1.05666557e-10 -1.21253988e-10 5.79413482e-11] energy per atom = -30.336177556878912 =============================================== ==== 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 = [[0.67012327 0.65713654 0.30714441] [0.50671282 0.61346361 0.46474692] [0.68169048 0.72688311 0.5683165 ] [0.51670171 0.78639921 0.40762228] [0.80702925 0.39073987 0.53594919] [0.83020349 0.53007449 0.21088441] [0.69265792 0.53887707 0.6453774 ] [0.81969463 0.609153 0.46368207] [0.85190531 0.66533148 0.72348044] [0.98501958 0.39862548 0.1178895 ] [0.65807885 0.34287314 0.69267817] [0.64892252 0.27313914 0.43150327] [0.68119203 0.46109964 0.35423308] [0.99409091 0.46191774 0.34829234] [0.83895696 0.46986791 0.78874082] [0.82037576 0.33452775 0.27611619] [0.73905597 0.35981234 0.39569441] [0.57891962 0.30108702 0.56375739] [0.76200942 0.64009065 0.60399899] [0.75026516 0.56679297 0.32780453] [0.91985377 0.56954305 0.76558379] [0.89904969 0.43032866 0.23428632] [0.60215708 0.69892438 0.43614946] [0.74909919 0.43313858 0.67184721]] spacegroup = 2 cell = [[12.9502, 0, 0], [-0.84484243750606, 13.055994031317, 0], [-0.283185038259, -1.0158802668205, 10.032019478031]] ========================================= Step Time Energy fmax BFGS: 0 05:35:15 -272.008139 26.370325 BFGS: 1 05:35:16 -298.417753 16.959800 BFGS: 2 05:35:19 -309.794168 30.879349 BFGS: 3 05:35:23 -322.353905 18.089817 BFGS: 4 05:35:28 -327.790227 13.243570 BFGS: 5 05:35:33 -332.976609 11.615695 BFGS: 6 05:35:36 -337.321587 8.315847 BFGS: 7 05:35:37 -340.944210 4.743270 BFGS: 8 05:35:39 -344.414950 4.181646 BFGS: 9 05:35:40 -348.050466 5.077155 BFGS: 10 05:35:41 -351.730512 5.902145 BFGS: 11 05:35:42 -355.425496 6.665322 BFGS: 12 05:35:43 -358.773370 7.330159 BFGS: 13 05:35:45 -361.910126 7.925722 BFGS: 14 05:35:46 -364.890479 8.457488 BFGS: 15 05:35:46 -367.856060 8.957166 BFGS: 16 05:35:47 -370.832534 9.444577 BFGS: 17 05:35:48 -373.832682 9.946726 BFGS: 18 05:35:49 -376.787187 11.360426 BFGS: 19 05:35:50 -379.734034 14.735775 BFGS: 20 05:35:50 -381.540928 22.255129 BFGS: 21 05:35:50 -383.724152 21.989855 BFGS: 22 05:35:50 -385.682806 21.799057 BFGS: 23 05:35:51 -388.378106 24.902900 BFGS: 24 05:35:52 -391.084251 28.584369 BFGS: 25 05:35:52 -393.752548 32.752209 BFGS: 26 05:35:53 -396.357179 36.481408 BFGS: 27 05:35:53 -398.785499 41.812148 BFGS: 28 05:35:54 -401.076581 50.473284 BFGS: 29 05:35:55 -403.127011 63.981272 BFGS: 30 05:35:56 -405.213628 78.299780 BFGS: 31 05:35:56 -407.400605 87.902364 BFGS: 32 05:35:57 -409.485897 94.283219 BFGS: 33 05:35:57 -411.297893 110.245976 BFGS: 34 05:35:58 -412.568328 96.684001 BFGS: 35 05:35:58 -414.160763 93.675984 BFGS: 36 05:35:59 -415.939147 94.657762 BFGS: 37 05:36:01 -417.729200 88.625453 BFGS: 38 05:36:01 -420.149588 88.936404 BFGS: 39 05:36:02 -425.199112 89.238921 BFGS: 40 05:36:02 -430.231606 84.843411 BFGS: 41 05:36:05 -436.012953 71.257302 BFGS: 42 05:36:07 -441.447904 70.167022 BFGS: 43 05:36:09 -446.607141 67.614205 BFGS: 44 05:36:10 -452.227356 59.220183 BFGS: 45 05:36:11 -462.147915 50.542574 BFGS: 46 05:36:12 -470.734463 45.444242 BFGS: 47 05:36:13 -478.339923 40.850985 BFGS: 48 05:36:14 -484.856992 39.301404 BFGS: 49 05:36:16 -491.374313 35.395493 BFGS: 50 05:36:20 -497.327858 32.406626 BFGS: 51 05:36:21 -502.089220 29.855003 BFGS: 52 05:36:22 -505.982519 26.710165 BFGS: 53 05:36:24 -509.771387 23.379503 BFGS: 54 05:36:24 -514.601147 27.323427 BFGS: 55 05:36:25 -519.577662 30.078676 BFGS: 56 05:36:26 -523.492599 32.021656 BFGS: 57 05:36:27 -527.456730 32.358759 BFGS: 58 05:36:28 -530.929296 28.321557 BFGS: 59 05:36:28 -533.958247 26.389172 BFGS: 60 05:36:29 -537.095404 21.495370 BFGS: 61 05:36:29 -540.279744 19.684886 BFGS: 62 05:36:30 -543.532830 17.587929 BFGS: 63 05:36:31 -546.800637 15.388348 BFGS: 64 05:36:33 -550.025369 15.505755 BFGS: 65 05:36:34 -553.062673 17.829889 BFGS: 66 05:36:34 -555.798428 19.970044 BFGS: 67 05:36:35 -558.388833 21.020269 BFGS: 68 05:36:35 -560.386496 22.800836 BFGS: 69 05:36:35 -562.273650 25.125944 BFGS: 70 05:36:36 -564.127332 29.287372 BFGS: 71 05:36:37 -565.958982 33.661240 BFGS: 72 05:36:37 -567.933520 37.179461 BFGS: 73 05:36:39 -570.706285 40.677768 BFGS: 74 05:36:42 -573.258562 40.665525 BFGS: 75 05:36:44 -575.674420 44.517821 BFGS: 76 05:36:45 -577.952266 43.970392 BFGS: 77 05:36:45 -580.221702 43.555244 BFGS: 78 05:36:47 -582.481140 42.343692 BFGS: 79 05:36:47 -584.758105 40.221815 BFGS: 80 05:36:48 -587.078144 37.287072 BFGS: 81 05:36:48 -589.461730 33.711480 BFGS: 82 05:36:48 -591.742801 29.242804 BFGS: 83 05:36:49 -593.800915 25.793397 BFGS: 84 05:36:50 -595.809843 25.705524 BFGS: 85 05:36:51 -597.744082 23.668882 BFGS: 86 05:36:52 -599.748035 23.411435 BFGS: 87 05:36:52 -601.658233 22.438304 BFGS: 88 05:36:52 -603.686203 21.901040 BFGS: 89 05:36:53 -605.705123 21.301609 BFGS: 90 05:36:53 -607.824801 20.457776 BFGS: 91 05:36:53 -610.004308 19.899672 BFGS: 92 05:36:54 -612.247819 19.425597 BFGS: 93 05:36:55 -614.532213 19.765122 BFGS: 94 05:36:56 -616.866682 19.786239 BFGS: 95 05:36:56 -619.225404 19.388087 BFGS: 96 05:36:56 -621.643230 18.167056 BFGS: 97 05:36:58 -624.084214 16.682050 BFGS: 98 05:36:59 -626.758252 17.759479 BFGS: 99 05:37:01 -629.265873 16.336128 BFGS: 100 05:37:02 -631.539471 15.673343 BFGS: 101 05:37:03 -633.780913 15.159447 BFGS: 102 05:37:05 -635.977761 14.137584 BFGS: 103 05:37:06 -638.353868 13.266257 BFGS: 104 05:37:07 -640.899679 15.510326 BFGS: 105 05:37:07 -643.494739 19.146129 BFGS: 106 05:37:07 -646.060645 20.105565 BFGS: 107 05:37:09 -648.702716 23.477280 BFGS: 108 05:37:10 -651.186812 24.270258 BFGS: 109 05:37:10 -653.489456 25.181753 BFGS: 110 05:37:11 -655.731216 26.508439 BFGS: 111 05:37:12 -657.857923 27.078612 BFGS: 112 05:37:14 -659.973536 27.956828 BFGS: 113 05:37:14 -662.054887 28.433115 BFGS: 114 05:37:14 -664.133196 28.511103 BFGS: 115 05:37:16 -666.185220 28.632057 BFGS: 116 05:37:17 -668.132188 28.092952 BFGS: 117 05:37:20 -670.129605 27.700179 BFGS: 118 05:37:26 -672.221421 27.204530 BFGS: 119 05:37:28 -674.481174 26.457262 BFGS: 120 05:37:28 -676.599805 26.125500 BFGS: 121 05:37:32 -678.895499 26.062254 BFGS: 122 05:37:33 -681.310691 25.143175 BFGS: 123 05:37:36 -683.748375 25.169235 BFGS: 124 05:37:37 -686.224806 23.412663 BFGS: 125 05:37:39 -688.556791 23.498216 BFGS: 126 05:37:40 -690.850128 21.888866 BFGS: 127 05:37:41 -693.107158 21.943365 BFGS: 128 05:37:44 -695.280920 21.671346 BFGS: 129 05:37:44 -697.279501 21.257069 BFGS: 130 05:37:45 -699.140379 21.590413 BFGS: 131 05:37:46 -700.913420 21.076006 BFGS: 132 05:37:46 -702.662912 21.468939 BFGS: 133 05:37:47 -704.389245 22.622544 BFGS: 134 05:37:49 -706.310393 22.554280 BFGS: 135 05:37:49 -708.564835 25.337893 BFGS: 136 05:37:51 -710.918735 21.732852 BFGS: 137 05:37:52 -713.030145 22.093880 BFGS: 138 05:37:52 -714.893921 21.005331 BFGS: 139 05:37:54 -716.707898 20.470054 BFGS: 140 05:37:54 -718.462955 20.001614 BFGS: 141 05:37:56 -720.216101 20.408204 BFGS: 142 05:37:56 -721.979709 20.910154 BFGS: 143 05:37:57 -723.748935 21.321679 BFGS: 144 05:37:57 -725.521851 21.797238 BFGS: 145 05:37:57 -727.299858 22.236592 BFGS: 146 05:37:59 -729.085825 22.761589 BFGS: 147 05:38:00 -730.865835 24.428361 BFGS: 148 05:38:00 -732.625252 25.869575 BFGS: 149 05:38:00 -734.314817 27.006289 BFGS: 150 05:38:01 -735.944064 27.638391 BFGS: 151 05:38:02 -737.458243 27.764870 BFGS: 152 05:38:02 -738.998607 27.657656 BFGS: 153 05:38:03 -740.461249 27.442973 BFGS: 154 05:38:04 -741.971716 27.383431 BFGS: 155 05:38:04 -743.392595 27.415245 BFGS: 156 05:38:04 -744.793822 27.409204 BFGS: 157 05:38:05 -746.165078 27.171414 BFGS: 158 05:38:05 -747.609224 26.254657 BFGS: 159 05:38:06 -749.383021 24.566786 BFGS: 160 05:38:07 -751.211932 23.253673 BFGS: 161 05:38:07 -753.061779 22.698810 BFGS: 162 05:38:07 -754.786063 21.866214 BFGS: 163 05:38:08 -756.407734 21.775290 BFGS: 164 05:38:08 -757.865656 21.187455 BFGS: 165 05:38:08 -759.295676 21.288241 BFGS: 166 05:38:09 -760.642507 20.618078 BFGS: 167 05:38:10 -762.053374 20.512167 BFGS: 168 05:38:10 -763.461489 20.055608 BFGS: 169 05:38:11 -764.934229 19.967392 BFGS: 170 05:38:12 -766.420920 20.189622 BFGS: 171 05:38:12 -767.935801 20.499714 BFGS: 172 05:38:14 -769.417958 20.773549 BFGS: 173 05:38:15 -770.861553 20.946137 BFGS: 174 05:38:15 -772.258582 21.254360 BFGS: 175 05:38:16 -773.617382 21.109526 BFGS: 176 05:38:16 -774.928656 21.476652 BFGS: 177 05:38:17 -776.184827 21.209768 BFGS: 178 05:38:18 -777.383896 21.547176 BFGS: 179 05:38:19 -778.537120 21.325293 BFGS: 180 05:38:19 -779.604346 21.569454 BFGS: 181 05:38:21 -780.650711 21.479298 BFGS: 182 05:38:21 -781.585125 21.416492 BFGS: 183 05:38:22 -782.499193 21.457758 BFGS: 184 05:38:23 -783.309783 21.104896 BFGS: 185 05:38:24 -784.101849 21.203348 BFGS: 186 05:38:24 -784.837347 20.879090 BFGS: 187 05:38:24 -785.547291 20.878670 BFGS: 188 05:38:25 -786.240905 20.701426 BFGS: 189 05:38:26 -786.914391 20.770660 BFGS: 190 05:38:27 -787.582333 20.679089 BFGS: 191 05:38:29 -788.236470 20.850045 BFGS: 192 05:38:29 -788.886051 20.848449 BFGS: 193 05:38:29 -789.525827 21.065240 BFGS: 194 05:38:30 -790.158834 21.175867 BFGS: 195 05:38:30 -790.784186 21.376943 BFGS: 196 05:38:32 -791.400356 21.587643 BFGS: 197 05:38:33 -792.009283 21.762865 BFGS: 198 05:38:33 -792.608558 22.011972 BFGS: 199 05:38:33 -793.199283 22.185391 BFGS: 200 05:38:34 -793.781154 22.422522 BFGS: 201 05:38:34 -794.353043 22.595308 BFGS: 202 05:38:35 -794.917536 22.798494 BFGS: 203 05:38:35 -795.471770 22.967915 BFGS: 204 05:38:36 -796.019752 23.128954 BFGS: 205 05:38:37 -796.558656 23.288694 BFGS: 206 05:38:38 -797.091860 23.423085 BFGS: 207 05:38:38 -797.618897 23.559008 BFGS: 208 05:38:39 -798.140557 23.680537 BFGS: 209 05:38:39 -798.658813 23.788731 BFGS: 210 05:38:40 -799.171848 23.906059 BFGS: 211 05:38:40 -799.684122 23.988149 BFGS: 212 05:38:41 -800.191723 24.095038 BFGS: 213 05:38:41 -800.699966 24.169282 BFGS: 214 05:38:42 -801.205061 24.255379 BFGS: 215 05:38:42 -801.710465 24.325213 BFGS: 216 05:38:42 -802.214820 24.398303 BFGS: 217 05:38:43 -802.719328 24.460529 BFGS: 218 05:38:44 -803.222773 24.523247 BFGS: 219 05:38:44 -803.726089 24.574994 BFGS: 220 05:38:45 -804.228816 24.627872 BFGS: 221 05:38:46 -804.730667 24.671549 BFGS: 222 05:38:46 -805.230639 24.716850 BFGS: 223 05:38:47 -805.729654 24.750984 BFGS: 224 05:38:51 -806.225520 24.791147 BFGS: 225 05:38:53 -806.720365 24.813719 BFGS: 226 05:38:55 -807.209597 24.850691 BFGS: 227 05:38:55 -807.697777 24.864004 BFGS: 228 05:38:56 -808.179476 24.894521 BFGS: 229 05:38:58 -808.659241 24.906623 BFGS: 230 05:38:59 -809.133666 24.927352 BFGS: 231 05:39:00 -809.605550 24.937490 BFGS: 232 05:39:00 -810.072765 24.952400 BFGS: 233 05:39:00 -810.537495 24.956306 BFGS: 234 05:39:00 -810.998540 24.968616 BFGS: 235 05:39:01 -811.457657 24.962520 BFGS: 236 05:39:02 -811.913203 24.977457 BFGS: 237 05:39:02 -812.367599 24.966393 BFGS: 238 05:39:02 -812.818765 24.985940 BFGS: 239 05:39:03 -813.269288 24.958020 BFGS: 240 05:39:03 -813.718137 24.979827 BFGS: 241 05:39:03 -814.166856 24.951305 BFGS: 242 05:39:04 -814.614654 24.963113 BFGS: 243 05:39:04 -815.062378 24.937943 BFGS: 244 05:39:04 -815.509912 24.945502 BFGS: 245 05:39:05 -815.957855 24.923258 BFGS: 246 05:39:06 -816.405954 24.925434 BFGS: 247 05:39:07 -816.854274 24.901979 BFGS: 248 05:39:07 -817.303111 24.897972 BFGS: 249 05:39:08 -817.752595 24.874303 BFGS: 250 05:39:08 -818.202213 24.863575 BFGS: 251 05:39:08 -818.652230 24.839469 BFGS: 252 05:39:08 -819.102294 24.823980 BFGS: 253 05:39:09 -819.552175 24.800655 BFGS: 254 05:39:10 -820.001850 24.779395 BFGS: 255 05:39:11 -820.451248 24.752547 BFGS: 256 05:39:11 -820.899878 24.726714 BFGS: 257 05:39:13 -821.347794 24.694530 BFGS: 258 05:39:14 -821.794473 24.662746 BFGS: 259 05:39:15 -822.240346 24.624432 BFGS: 260 05:39:15 -822.684440 24.587763 BFGS: 261 05:39:15 -823.127615 24.540696 BFGS: 262 05:39:15 -823.568907 24.500049 BFGS: 263 05:39:16 -824.009369 24.443491 BFGS: 264 05:39:16 -824.448041 24.397950 BFGS: 265 05:39:18 -824.885655 24.331442 BFGS: 266 05:39:18 -825.321913 24.282502 BFGS: 267 05:39:19 -825.756816 24.208265 BFGS: 268 05:39:19 -826.191080 24.157972 BFGS: 269 05:39:19 -826.623541 24.074232 BFGS: 270 05:39:20 -827.056179 24.015141 BFGS: 271 05:39:22 -827.487036 23.924557 BFGS: 272 05:39:23 -827.918232 23.855968 BFGS: 273 05:39:26 -828.347769 23.764646 BFGS: 274 05:39:28 -828.777582 23.679882 BFGS: 275 05:39:28 -829.206209 23.588229 BFGS: 276 05:39:29 -829.635216 23.490006 BFGS: 277 05:39:31 -830.063067 23.396161 BFGS: 278 05:39:32 -830.491586 23.285986 BFGS: 279 05:39:32 -830.918588 23.187664 BFGS: 280 05:39:34 -831.346890 23.068694 BFGS: 281 05:39:35 -831.773447 22.959967 BFGS: 282 05:39:36 -832.200945 22.840754 BFGS: 283 05:39:36 -832.627102 22.718924 BFGS: 284 05:39:37 -833.054359 22.597098 BFGS: 285 05:39:38 -833.480263 22.464037 BFGS: 286 05:39:38 -833.907223 22.338921 BFGS: 287 05:39:39 -834.333062 22.195941 BFGS: 288 05:39:39 -834.759529 22.065927 BFGS: 289 05:39:39 -835.185505 21.920056 BFGS: 290 05:39:40 -835.611533 21.780986 BFGS: 291 05:39:40 -836.036792 21.627484 BFGS: 292 05:39:40 -836.461854 21.477488 BFGS: 293 05:39:40 -836.886369 21.320998 BFGS: 294 05:39:41 -837.310578 21.163007 BFGS: 295 05:39:42 -837.734025 21.003281 BFGS: 296 05:39:43 -838.156939 20.836662 BFGS: 297 05:39:44 -838.578866 20.675480 BFGS: 298 05:39:44 -839.000015 20.505633 BFGS: 299 05:39:45 -839.419975 20.340494 BFGS: 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7.997541 BFGS: 1738 05:52:19 -1235.065898 8.093871 BFGS: 1739 05:52:19 -1235.113737 8.177908 BFGS: 1740 05:52:19 -1235.159153 8.264729 BFGS: 1741 05:52:19 -1235.208109 8.356524 BFGS: 1742 05:52:19 -1235.254694 8.464175 BFGS: 1743 05:52:19 -1235.316237 8.527124 BFGS: 1744 05:52:19 -1235.370683 8.609906 BFGS: 1745 05:52:19 -1235.427176 8.696020 BFGS: 1746 05:52:19 -1235.486162 8.794228 BFGS: 1747 05:52:19 -1235.547038 8.906242 BFGS: 1748 05:52:20 -1235.616041 9.041795 BFGS: 1749 05:52:20 -1235.704599 9.075509 BFGS: 1750 05:52:20 -1235.781913 9.161387 BFGS: 1751 05:52:20 -1235.864775 9.246731 BFGS: 1752 05:52:20 -1235.950415 9.346407 BFGS: 1753 05:52:20 -1236.032380 9.428619 BFGS: 1754 05:52:21 -1236.133209 9.451266 BFGS: 1755 05:52:21 -1236.239721 9.464179 BFGS: 1756 05:52:22 -1236.378863 9.324744 BFGS: 1757 05:52:22 -1236.567562 9.129245 BFGS: 1758 05:52:22 -1236.744809 9.010565 BFGS: 1759 05:52:22 -1236.921887 8.874792 BFGS: 1760 05:52:22 -1237.092200 8.395174 BFGS: 1761 05:52:22 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-1260.829808 12.521239 BFGS: 1879 05:53:29 -1261.017861 12.582606 BFGS: 1880 05:53:29 -1261.206779 12.655662 BFGS: 1881 05:53:30 -1261.394923 12.727480 BFGS: 1882 05:53:31 -1261.585177 12.811018 BFGS: 1883 05:53:31 -1261.775626 12.878653 BFGS: 1884 05:53:32 -1261.974160 13.024456 BFGS: 1885 05:53:32 -1262.175533 13.405487 BFGS: 1886 05:53:33 -1262.388523 13.492475 BFGS: 1887 05:53:33 -1262.601714 13.652454 BFGS: 1888 05:53:34 -1262.828922 13.679779 BFGS: 1889 05:53:35 -1263.058519 13.672290 BFGS: 1890 05:53:36 -1263.287047 13.682061 BFGS: 1891 05:53:36 -1263.516211 13.698984 BFGS: 1892 05:53:37 -1263.745460 13.784973 BFGS: 1893 05:53:37 -1263.978081 13.972724 BFGS: 1894 05:53:37 -1264.209563 14.147969 BFGS: 1895 05:53:38 -1264.447811 14.400166 BFGS: 1896 05:53:39 -1264.683588 14.601314 BFGS: 1897 05:53:39 -1264.920312 14.796413 BFGS: 1898 05:53:40 -1265.157103 14.991338 BFGS: 1899 05:53:41 -1265.394186 15.184183 BFGS: 1900 05:53:42 -1265.632290 15.375956 BFGS: 1901 05:53:42 -1265.872880 15.562852 BFGS: 1902 05:53:43 -1266.113655 15.747340 BFGS: 1903 05:53:43 -1266.356840 15.932595 BFGS: 1904 05:53:44 -1266.601508 16.112278 BFGS: 1905 05:53:44 -1266.843794 16.286646 BFGS: 1906 05:53:45 -1267.084011 16.452580 BFGS: 1907 05:53:46 -1267.318289 16.609870 BFGS: 1908 05:53:46 -1267.553763 16.767526 BFGS: 1909 05:53:47 -1267.781170 16.920028 BFGS: 1910 05:53:48 -1268.009888 17.063807 BFGS: 1911 05:53:48 -1268.235439 17.202972 BFGS: 1912 05:53:49 -1268.461344 17.337621 BFGS: 1913 05:53:49 -1268.686650 17.471206 BFGS: 1914 05:53:50 -1268.912163 17.598774 BFGS: 1915 05:53:51 -1269.139086 17.724522 BFGS: 1916 05:53:52 -1269.364955 17.849160 BFGS: 1917 05:53:53 -1269.590798 17.969644 BFGS: 1918 05:53:53 -1269.818607 18.086905 BFGS: 1919 05:53:54 -1270.049677 18.208645 BFGS: 1920 05:53:55 -1270.280766 18.324912 BFGS: 1921 05:53:56 -1270.516085 18.438383 BFGS: 1922 05:53:57 -1270.751286 18.554724 BFGS: 1923 05:53:58 -1270.989540 18.667692 BFGS: 1924 05:53:59 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-1278.598253 21.565590 BFGS: 1948 05:54:14 -1278.999932 21.682967 BFGS: 1949 05:54:15 -1279.402175 21.802246 BFGS: 1950 05:54:16 -1279.809842 21.922691 BFGS: 1951 05:54:16 -1280.220681 22.030122 BFGS: 1952 05:54:17 -1280.634326 22.158341 BFGS: 1953 05:54:18 -1281.054441 22.245088 BFGS: 1954 05:54:18 -1281.472930 22.367753 BFGS: 1955 05:54:19 -1281.898728 22.448374 BFGS: 1956 05:54:19 -1282.324448 22.565220 BFGS: 1957 05:54:20 -1282.757377 22.637338 BFGS: 1958 05:54:20 -1283.188488 22.740381 BFGS: 1959 05:54:20 -1283.626518 22.803412 BFGS: 1960 05:54:21 -1284.061195 22.900097 BFGS: 1961 05:54:22 -1284.512143 22.939780 BFGS: 1962 05:54:23 -1284.947790 23.027420 BFGS: 1963 05:54:24 -1285.413277 23.048062 BFGS: 1964 05:54:25 -1285.846265 23.119286 BFGS: 1965 05:54:25 -1286.268598 23.141074 BFGS: 1966 05:54:25 -1286.716747 23.167488 BFGS: 1967 05:54:26 -1287.124896 23.193519 BFGS: 1968 05:54:26 -1287.521094 23.199641 BFGS: 1969 05:54:26 -1287.908405 23.216485 BFGS: 1970 05:54:27 -1288.270577 23.214212 BFGS: 1971 05:54:27 -1288.640877 23.210767 BFGS: 1972 05:54:28 -1288.984238 23.204272 BFGS: 1973 05:54:28 -1289.342833 23.177469 BFGS: 1974 05:54:28 -1289.679722 23.183693 BFGS: 1975 05:54:29 -1290.034338 23.126343 BFGS: 1976 05:54:30 -1290.374381 23.138481 BFGS: 1977 05:54:30 -1290.738743 23.058201 BFGS: 1978 05:54:31 -1291.089867 23.081251 BFGS: 1979 05:54:31 -1291.469282 22.982827 BFGS: 1980 05:54:32 -1291.838069 23.009437 BFGS: 1981 05:54:32 -1292.226349 22.913013 BFGS: 1982 05:54:33 -1292.615890 22.942820 BFGS: 1983 05:54:34 -1293.016477 22.860771 BFGS: 1984 05:54:35 -1293.428394 22.886029 BFGS: 1985 05:54:35 -1293.839301 22.831023 BFGS: 1986 05:54:36 -1294.269174 22.827429 BFGS: 1987 05:54:37 -1294.689627 22.812941 BFGS: 1988 05:54:37 -1295.131086 22.783685 BFGS: 1989 05:54:39 -1295.567845 22.788019 BFGS: 1990 05:54:40 -1296.019931 22.751596 BFGS: 1991 05:54:41 -1296.476530 22.759635 BFGS: 1992 05:54:42 -1296.936544 22.723336 BFGS: 1993 05:54:43 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3.009144 BFGS: 9802 08:24:11 -1471.533563 3.009144 BFGS: 9803 08:24:12 -1471.533563 3.009144 BFGS: 9804 08:24:12 -1471.533563 3.009144 BFGS: 9805 08:24:13 -1471.533563 3.009144 BFGS: 9806 08:24:13 -1471.533563 3.009144 BFGS: 9807 08:24:13 -1471.533563 3.009144 BFGS: 9808 08:24:14 -1471.533563 3.009144 BFGS: 9809 08:24:17 -1471.533563 3.009144 BFGS: 9810 08:24:19 -1471.533563 3.009144 BFGS: 9811 08:24:20 -1471.533563 3.009144 BFGS: 9812 08:24:21 -1471.533563 3.009144 BFGS: 9813 08:24:23 -1471.533563 3.009144 BFGS: 9814 08:24:24 -1471.533563 3.009144 BFGS: 9815 08:24:25 -1471.533563 3.009144 BFGS: 9816 08:24:26 -1471.533563 3.009144 BFGS: 9817 08:24:26 -1471.533563 3.009144 BFGS: 9818 08:24:28 -1471.533563 3.009144 BFGS: 9819 08:24:29 -1471.533563 3.009144 BFGS: 9820 08:24:32 -1471.533563 3.009144 BFGS: 9821 08:24:34 -1471.533563 3.009144 BFGS: 9822 08:24:34 -1471.533563 3.009144 BFGS: 9823 08:24:35 -1471.533563 3.009144 BFGS: 9824 08:24:35 -1471.533563 3.009144 BFGS: 9825 08:24:36 -1471.533563 3.009144 BFGS: 9826 08:24:37 -1471.533563 3.009144 BFGS: 9827 08:24:37 -1471.533563 3.009144 BFGS: 9828 08:24:39 -1471.533563 3.009144 BFGS: 9829 08:24:40 -1471.533563 3.009144 BFGS: 9830 08:24:41 -1471.533563 3.009144 BFGS: 9831 08:24:41 -1471.533563 3.009144 BFGS: 9832 08:24:42 -1471.533563 3.009144 BFGS: 9833 08:24:44 -1471.533563 3.009144 BFGS: 9834 08:24:47 -1471.533563 3.009144 BFGS: 9835 08:24:49 -1471.533563 3.009144 BFGS: 9836 08:24:50 -1471.533563 3.009144 BFGS: 9837 08:24:52 -1471.533563 3.009144 BFGS: 9838 08:24:53 -1471.533563 3.009144 BFGS: 9839 08:24:55 -1471.533563 3.009144 BFGS: 9840 08:24:55 -1471.533563 3.009144 BFGS: 9841 08:24:56 -1471.533563 3.009144 BFGS: 9842 08:24:57 -1471.533563 3.009144 BFGS: 9843 08:25:00 -1471.533563 3.009144 BFGS: 9844 08:25:01 -1471.533563 3.009144 BFGS: 9845 08:25:03 -1471.533563 3.009144 BFGS: 9846 08:25:04 -1471.533563 3.009144 BFGS: 9847 08:25:05 -1471.533563 3.009144 BFGS: 9848 08:25:07 -1471.533563 3.009144 BFGS: 9849 08:25:07 -1471.533563 3.009144 BFGS: 9850 08:25:09 -1471.533563 3.009144 BFGS: 9851 08:25:10 -1471.533563 3.009144 BFGS: 9852 08:25:11 -1471.533563 3.009144 BFGS: 9853 08:25:12 -1471.533563 3.009144 BFGS: 9854 08:25:12 -1471.533563 3.009144 BFGS: 9855 08:25:14 -1471.533563 3.009144 BFGS: 9856 08:25:17 -1471.533563 3.009144 BFGS: 9857 08:25:18 -1471.533563 3.009144 BFGS: 9858 08:25:19 -1471.533563 3.009144 BFGS: 9859 08:25:20 -1471.533563 3.009144 BFGS: 9860 08:25:27 -1471.533563 3.009144 BFGS: 9861 08:25:29 -1471.533563 3.009144 BFGS: 9862 08:25:30 -1471.533563 3.009144 BFGS: 9863 08:25:34 -1471.533563 3.009144 BFGS: 9864 08:25:35 -1471.533563 3.009144 BFGS: 9865 08:25:37 -1471.533563 3.009144 BFGS: 9866 08:25:38 -1471.533563 3.009144 BFGS: 9867 08:25:43 -1471.533563 3.009144 BFGS: 9868 08:25:45 -1471.533563 3.009144 BFGS: 9869 08:25:47 -1471.533563 3.009144 BFGS: 9870 08:25:48 -1471.533563 3.009144 BFGS: 9871 08:25:51 -1471.533563 3.009144 BFGS: 9872 08:25:52 -1471.533563 3.009144 BFGS: 9873 08:25:53 -1471.533563 3.009144 BFGS: 9874 08:25:54 -1471.533563 3.009144 BFGS: 9875 08:25:54 -1471.533563 3.009144 BFGS: 9876 08:25:56 -1471.533563 3.009144 BFGS: 9877 08:26:01 -1471.533563 3.009144 BFGS: 9878 08:26:04 -1471.533563 3.009144 BFGS: 9879 08:26:08 -1471.533563 3.009144 BFGS: 9880 08:26:08 -1471.533563 3.009144 BFGS: 9881 08:26:09 -1471.533563 3.009144 BFGS: 9882 08:26:09 -1471.533563 3.009144 BFGS: 9883 08:26:10 -1471.533563 3.009144 BFGS: 9884 08:26:10 -1471.533563 3.009144 BFGS: 9885 08:26:11 -1471.533563 3.009144 BFGS: 9886 08:26:11 -1471.533563 3.009144 BFGS: 9887 08:26:12 -1471.533563 3.009144 BFGS: 9888 08:26:12 -1471.533563 3.009144 BFGS: 9889 08:26:14 -1471.533563 3.009144 BFGS: 9890 08:26:14 -1471.533563 3.009144 BFGS: 9891 08:26:16 -1471.533563 3.009144 BFGS: 9892 08:26:16 -1471.533563 3.009144 BFGS: 9893 08:26:17 -1471.533563 3.009144 BFGS: 9894 08:26:17 -1471.533563 3.009144 BFGS: 9895 08:26:17 -1471.533563 3.009144 BFGS: 9896 08:26:17 -1471.533563 3.009144 BFGS: 9897 08:26:18 -1471.533563 3.009144 BFGS: 9898 08:26:18 -1471.533563 3.009144 BFGS: 9899 08:26:19 -1471.533563 3.009144 BFGS: 9900 08:26:19 -1471.533563 3.009144 BFGS: 9901 08:26:20 -1471.533563 3.009144 BFGS: 9902 08:26:22 -1471.533563 3.009144 BFGS: 9903 08:26:24 -1471.533563 3.009144 BFGS: 9904 08:26:27 -1471.533563 3.009144 BFGS: 9905 08:26:29 -1471.533563 3.009144 BFGS: 9906 08:26:30 -1471.533563 3.009144 BFGS: 9907 08:26:30 -1471.533563 3.009144 BFGS: 9908 08:26:31 -1471.533563 3.009144 BFGS: 9909 08:26:33 -1471.533563 3.009144 BFGS: 9910 08:26:34 -1471.533563 3.009144 BFGS: 9911 08:26:35 -1471.533563 3.009144 BFGS: 9912 08:26:36 -1471.533563 3.009144 BFGS: 9913 08:26:38 -1471.533563 3.009144 BFGS: 9914 08:26:41 -1471.533563 3.009144 BFGS: 9915 08:26:41 -1471.533563 3.009144 BFGS: 9916 08:26:42 -1471.533563 3.009144 BFGS: 9917 08:26:42 -1471.533563 3.009144 BFGS: 9918 08:26:43 -1471.533563 3.009144 BFGS: 9919 08:26:44 -1471.533563 3.009144 BFGS: 9920 08:26:47 -1471.533563 3.009144 BFGS: 9921 08:26:50 -1471.533563 3.009144 BFGS: 9922 08:26:50 -1471.533563 3.009144 BFGS: 9923 08:26:51 -1471.533563 3.009144 BFGS: 9924 08:26:51 -1471.533563 3.009144 BFGS: 9925 08:26:52 -1471.533563 3.009144 BFGS: 9926 08:26:53 -1471.533563 3.009144 BFGS: 9927 08:26:54 -1471.533563 3.009144 BFGS: 9928 08:26:55 -1471.533563 3.009144 BFGS: 9929 08:26:56 -1471.533563 3.009144 BFGS: 9930 08:26:57 -1471.533563 3.009144 BFGS: 9931 08:26:57 -1471.533563 3.009144 BFGS: 9932 08:26:59 -1471.533563 3.009144 BFGS: 9933 08:27:00 -1471.533563 3.009144 BFGS: 9934 08:27:01 -1471.533563 3.009144 BFGS: 9935 08:27:01 -1471.533563 3.009144 BFGS: 9936 08:27:01 -1471.533563 3.009144 BFGS: 9937 08:27:02 -1471.533563 3.009144 BFGS: 9938 08:27:03 -1471.533563 3.009144 BFGS: 9939 08:27:04 -1471.533563 3.009144 BFGS: 9940 08:27:05 -1471.533563 3.009144 BFGS: 9941 08:27:05 -1471.533563 3.009144 BFGS: 9942 08:27:06 -1471.533563 3.009144 BFGS: 9943 08:27:07 -1471.533563 3.009144 BFGS: 9944 08:27:08 -1471.533563 3.009144 BFGS: 9945 08:27:09 -1471.533563 3.009144 BFGS: 9946 08:27:09 -1471.533563 3.009144 BFGS: 9947 08:27:10 -1471.533563 3.009144 BFGS: 9948 08:27:10 -1471.533563 3.009144 BFGS: 9949 08:27:11 -1471.533563 3.009144 BFGS: 9950 08:27:12 -1471.533563 3.009144 BFGS: 9951 08:27:12 -1471.533563 3.009144 BFGS: 9952 08:27:13 -1471.533563 3.009144 BFGS: 9953 08:27:14 -1471.533563 3.009144 BFGS: 9954 08:27:15 -1471.533563 3.009144 BFGS: 9955 08:27:17 -1471.533563 3.009144 BFGS: 9956 08:27:17 -1471.533563 3.009144 BFGS: 9957 08:27:18 -1471.533563 3.009144 BFGS: 9958 08:27:18 -1471.533563 3.009144 BFGS: 9959 08:27:19 -1471.533563 3.009144 BFGS: 9960 08:27:20 -1471.533563 3.009144 BFGS: 9961 08:27:20 -1471.533563 3.009144 BFGS: 9962 08:27:21 -1471.533563 3.009144 BFGS: 9963 08:27:22 -1471.533563 3.009144 BFGS: 9964 08:27:23 -1471.533563 3.009144 BFGS: 9965 08:27:23 -1471.533563 3.009144 BFGS: 9966 08:27:25 -1471.533563 3.009144 BFGS: 9967 08:27:26 -1471.533563 3.009144 BFGS: 9968 08:27:28 -1471.533563 3.009144 BFGS: 9969 08:27:29 -1471.533563 3.009144 BFGS: 9970 08:27:30 -1471.533563 3.009144 BFGS: 9971 08:27:32 -1471.533563 3.009144 BFGS: 9972 08:27:32 -1471.533563 3.009144 BFGS: 9973 08:27:32 -1471.533563 3.009144 BFGS: 9974 08:27:33 -1471.533563 3.009144 BFGS: 9975 08:27:36 -1471.533563 3.009144 BFGS: 9976 08:27:41 -1471.533563 3.009144 BFGS: 9977 08:27:42 -1471.533563 3.009144 BFGS: 9978 08:27:45 -1471.533563 3.009144 BFGS: 9979 08:27:48 -1471.533563 3.009144 BFGS: 9980 08:27:52 -1471.533563 3.009144 BFGS: 9981 08:27:54 -1471.533563 3.009144 BFGS: 9982 08:27:55 -1471.533563 3.009144 BFGS: 9983 08:27:56 -1471.533563 3.009144 BFGS: 9984 08:27:59 -1471.533563 3.009144 BFGS: 9985 08:28:01 -1471.533563 3.009144 BFGS: 9986 08:28:03 -1471.533563 3.009144 BFGS: 9987 08:28:05 -1471.533563 3.009144 BFGS: 9988 08:28:07 -1471.533563 3.009144 BFGS: 9989 08:28:08 -1471.533563 3.009144 BFGS: 9990 08:28:08 -1471.533563 3.009144 BFGS: 9991 08:28:09 -1471.533563 3.009144 BFGS: 9992 08:28:10 -1471.533563 3.009144 BFGS: 9993 08:28:11 -1471.533563 3.009144 BFGS: 9994 08:28:12 -1471.533563 3.009144 BFGS: 9995 08:28:12 -1471.533563 3.009144 BFGS: 9996 08:28:13 -1471.533563 3.009144 BFGS: 9997 08:28:13 -1471.533563 3.009144 BFGS: 9998 08:28:15 -1471.533563 3.009144 BFGS: 9999 08:28:16 -1471.533563 3.009144 BFGS: 10000 08:28:16 -1471.533563 3.009144 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 8.788565787646057 eV/Angstrom Maximum stress component: 0.12064494222636328 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', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.46979491 0.4071506 0.96629374] [0.53020509 0.5928494 0.03370626] [0.60241294 0.63079067 0.28792369] [0.39758706 0.36920933 0.71207631] [0.82888731 0.71115385 0.2184959 ] [0.17111269 0.28884615 0.7815041 ] [0.41687329 0.60982783 0.26670529] [0.58312671 0.39017217 0.73329471] [0.07302792 0.66408857 0.08517222] [0.92697208 0.33591143 0.91482778] [0.78687045 0.44260193 0.75106086] [0.21312955 0.55739807 0.24893914] [0.5806114 0.46183431 0.43630426] [0.4193886 0.53816569 0.56369574] [0.30219904 0.76789618 0.0862819 ] [0.69780096 0.23210382 0.9137181 ] [0.93872305 0.02600683 0.48064704] [0.06127695 0.97399317 0.51935296] [0.68499451 0.17434882 0.64807399] [0.31500549 0.82565118 0.35192601] [0.54401334 0.19455058 0.78642873] [0.45598666 0.80544942 0.21357127] [0.41556383 0.99452759 0.05687797] [0.58443617 0.00547241 0.94312203] [0.62924438 0.5301514 0.12310516] [0.37075562 0.4698486 0.87689484] [0.91260297 0.40000854 0.63998605] [0.08739703 0.59999146 0.36001395] [0.06185688 0.62999825 0.64186295] [0.93814312 0.37000175 0.35813705] [0.89261187 0.45891048 0.97197446] [0.10738813 0.54108952 0.02802554] [0.75761814 0.41622733 0.38519511] [0.24238186 0.58377267 0.61480489] [0.30757901 0.11492687 0.66765535] [0.69242099 0.88507313 0.33234465] [0.93891309 0.70320884 0.86166721] [0.06108691 0.29679116 0.13833279] [0.50369029 0.24096318 0.14111451] [0.49630971 0.75903682 0.85888549] [0.09198921 0.81684461 0.33222632] [0.90801079 0.18315539 0.66777368] [0.65904633 0.11039605 0.28428128] [0.34095367 0.88960395 0.71571872] [0.86390198 0.90511596 0.89523848] [0.13609802 0.09488404 0.10476152] [0.72082263 0.68724975 0.61125632] [0.27917737 0.31275025 0.38874368]] cellpar = Cell([[-0.05960799787656059, -7.809443566244431, 0.6055713402162315], [2.904833246762889, 6.3984624265902985, 4.142360520076245], [-2.4411753312349824, -0.39927337413035036, 3.6406470420732644]]) forces = [[ 1.76714468 -0.44388284 2.85797824] [-1.76714468 0.44388284 -2.85797824] [ 4.88018931 1.79039411 2.99049535] [-4.88018931 -1.79039411 -2.99049535] [-1.53588806 0.84823641 0.3011202 ] [ 1.53588806 -0.84823641 -0.3011202 ] [ 1.25464637 -0.02649751 2.30756019] [-1.25464637 0.02649751 -2.30756019] [ 1.01153652 -0.65449295 0.17804934] [-1.01153652 0.65449295 -0.17804934] [ 3.33657486 -0.57600874 0.57287742] [-3.33657486 0.57600874 -0.57287742] [-3.3929355 1.26701371 -0.1404947 ] [ 3.3929355 -1.26701371 0.1404947 ] [ 1.64841227 -1.02587402 1.32986838] [-1.64841227 1.02587402 -1.32986838] [ 0.25117789 0.20248746 0.13101863] [-0.25117789 -0.20248746 -0.13101863] [-0.04435133 0.08898335 -1.13848143] [ 0.04435133 -0.08898335 1.13848143] [-1.25378008 -0.06843068 -0.25897297] [ 1.25378008 0.06843068 0.25897297] [ 0.06142544 -0.21980952 -0.40231457] [-0.06142544 0.21980952 0.40231457] [-2.81083006 1.00902535 -2.1970516 ] [ 2.81083006 -1.00902535 2.1970516 ] [-0.58918777 1.8472768 -0.60431628] [ 0.58918777 -1.8472768 0.60431628] [-4.19050896 0.32567166 -0.20111794] [ 4.19050896 -0.32567166 0.20111794] [ 1.58860666 -0.54810802 1.45529221] [-1.58860666 0.54810802 -1.45529221] [ 0.30327843 0.89464192 2.84436752] [-0.30327843 -0.89464192 -2.84436752] [ 0.68109586 0.03981169 0.83281823] [-0.68109586 -0.03981169 -0.83281823] [-0.69825143 -1.0951884 -4.6604482 ] [ 0.69825143 1.0951884 4.6604482 ] [-8.78856579 0.57136032 -0.65058506] [ 8.78856579 -0.57136032 0.65058506] [-0.47671491 0.34225417 0.96322774] [ 0.47671491 -0.34225417 -0.96322774] [ 1.88192685 -0.1125218 -0.10321263] [-1.88192685 0.1125218 0.10321263] [ 2.68885207 -0.81572199 1.03332822] [-2.68885207 0.81572199 -1.03332822] [ 6.09099428 0.52006224 -1.1071029 ] [-6.09099428 -0.52006224 1.1071029 ]] stress = [-0.01606259 0.0699464 0.12064494 0.03469061 0.0176984 -0.03665407] energy per atom = -30.656949220291423 =============================================== ==== 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 = [[0.12459215 0.58806375 0.68974659] [0.57074937 0.39214051 0.10965987] [0.47432287 0.08657828 0.87989478] [0.38170847 0.29657047 0.01258354] [0.37103748 0.30885928 0.51659739] [0.31865919 0.33846826 0.67750503] [0.26840064 0.34944242 0.83960805] [0.41719356 0.3096901 0.19368011] [0.46315745 0.92912483 0.64640428] [0.48668258 0.59405763 0.33572171] [0.33085951 0.32421062 0.33549624] [0.82215924 0.44317548 0.58360276] [0.23132806 0.03254335 0.42048888] [0.13630899 0.88211141 0.5456306 ] [0.82560333 0.93674006 0.28756637] [0.97472742 0.01482167 0.62885935] [0.10201402 0.88791397 0.64333348] [0.44333928 0.32266171 0.3052051 ] [0.221456 0.33481939 0.7292072 ] [0.27756903 0.30654768 0.42286871] [0.41639431 0.24609723 0.62664956] [0.38840641 0.33295316 0.90575088] [0.47360698 0.23036269 0.10928035] [0.14238948 0.86589346 0.43862098]] spacegroup = 2 cell = [[12.9514, 0, 0], [0.95510506111564, 5.0356230480678, 0], [-3.4656562268258, 0.79722466092738, 14.546109789475]] ========================================= Step Time Energy fmax BFGS: 0 08:28:22 -204.418110 24.010382 BFGS: 1 08:28:25 -227.040430 19.392558 BFGS: 2 08:28:36 -248.521503 15.670591 BFGS: 3 08:28:42 -265.533701 17.191181 BFGS: 4 08:28:46 -279.924827 14.599950 BFGS: 5 08:28:54 -291.784337 10.332370 BFGS: 6 08:28:59 -299.964896 9.206693 BFGS: 7 08:29:06 -306.748646 6.720606 BFGS: 8 08:29:13 -311.014193 6.849832 BFGS: 9 08:29:16 -314.093949 4.070094 BFGS: 10 08:29:22 -315.800325 3.489517 BFGS: 11 08:29:28 -316.506237 3.719939 BFGS: 12 08:29:30 -317.186570 3.611935 BFGS: 13 08:29:34 -318.052172 3.527529 BFGS: 14 08:29:39 -318.880247 3.582664 BFGS: 15 08:29:47 -319.710721 3.649015 BFGS: 16 08:29:49 -320.511305 3.899192 BFGS: 17 08:29:49 -321.199901 4.475152 BFGS: 18 08:29:50 -323.246770 3.766805 BFGS: 19 08:29:51 -324.333303 3.807981 BFGS: 20 08:29:54 -325.382283 3.866903 BFGS: 21 08:29:56 -326.424071 3.931931 BFGS: 22 08:29:59 -327.457430 3.994807 BFGS: 23 08:30:03 -328.482441 4.059259 BFGS: 24 08:30:05 -329.491342 4.118228 BFGS: 25 08:30:08 -330.495888 4.184857 BFGS: 26 08:30:12 -331.487231 4.243641 BFGS: 27 08:30:12 -332.476451 4.665398 BFGS: 28 08:30:13 -333.464371 5.343849 BFGS: 29 08:30:13 -334.454713 6.124369 BFGS: 30 08:30:15 -335.450631 6.945101 BFGS: 31 08:30:16 -336.449108 7.898677 BFGS: 32 08:30:20 -337.448238 8.993139 BFGS: 33 08:30:26 -338.447903 10.234996 BFGS: 34 08:30:31 -339.446885 11.627925 BFGS: 35 08:30:32 -340.444070 13.161275 BFGS: 36 08:30:38 -341.437399 14.845573 BFGS: 37 08:30:41 -342.426729 16.670124 BFGS: 38 08:30:42 -343.405484 18.653949 BFGS: 39 08:30:46 -344.381187 20.721728 BFGS: 40 08:30:49 -345.335309 22.921687 BFGS: 41 08:30:51 -346.279119 25.134015 BFGS: 42 08:30:52 -347.201437 27.417333 BFGS: 43 08:30:54 -348.108493 29.543445 BFGS: 44 08:30:56 -349.014512 31.756042 BFGS: 45 08:30:58 -349.917774 33.768226 BFGS: 46 08:30:58 -350.826361 35.857204 BFGS: 47 08:30:58 -351.733200 38.022726 BFGS: 48 08:30:59 -352.634647 40.094326 BFGS: 49 08:31:03 -353.524399 42.102717 BFGS: 50 08:31:08 -354.400960 43.873234 BFGS: 51 08:31:09 -355.262432 45.595211 BFGS: 52 08:31:10 -356.115512 47.019450 BFGS: 53 08:31:11 -356.960954 48.446570 BFGS: 54 08:31:14 -357.808383 49.666577 BFGS: 55 08:31:16 -358.655348 50.845588 BFGS: 56 08:31:18 -359.505980 51.914942 BFGS: 57 08:31:20 -360.356450 52.890396 BFGS: 58 08:31:24 -361.209757 53.759425 BFGS: 59 08:31:26 -362.060338 54.456515 BFGS: 60 08:31:27 -362.912572 55.105774 BFGS: 61 08:31:29 -363.760950 55.482750 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BFGS: 1424 08:51:23 -1519.706198 0.884523 BFGS: 1425 08:51:24 -1519.709172 0.885922 BFGS: 1426 08:51:24 -1519.712161 0.886177 BFGS: 1427 08:51:25 -1519.714955 0.887432 BFGS: 1428 08:51:25 -1519.717770 0.887427 BFGS: 1429 08:51:26 -1519.720422 0.888718 BFGS: 1430 08:51:27 -1519.723084 0.888702 BFGS: 1431 08:51:30 -1519.725617 0.889380 BFGS: 1432 08:51:30 -1519.728159 0.893338 BFGS: 1433 08:51:32 -1519.730594 0.904216 BFGS: 1434 08:51:35 -1519.733031 0.914999 BFGS: 1435 08:51:36 -1519.735380 0.924328 BFGS: 1436 08:51:36 -1519.737746 0.934548 BFGS: 1437 08:51:36 -1519.740017 0.941442 BFGS: 1438 08:51:37 -1519.742314 0.950169 BFGS: 1439 08:51:38 -1519.744530 0.956383 BFGS: 1440 08:51:38 -1519.746771 0.963715 BFGS: 1441 08:51:39 -1519.748943 0.969099 BFGS: 1442 08:51:39 -1519.751139 0.975230 BFGS: 1443 08:51:40 -1519.753277 0.979774 BFGS: 1444 08:51:40 -1519.755455 0.984987 BFGS: 1445 08:51:40 -1519.757552 0.988444 BFGS: 1446 08:51:41 -1519.759688 0.992848 BFGS: 1447 08:51:41 -1519.761766 0.995730 BFGS: 1448 08:51:43 -1519.763867 0.999297 BFGS: 1449 08:51:43 -1519.765926 1.001742 BFGS: 1450 08:51:45 -1519.767997 1.004608 BFGS: 1451 08:51:46 -1519.770035 1.006648 BFGS: 1452 08:51:47 -1519.772078 1.008984 BFGS: 1453 08:51:47 -1519.774093 1.010678 BFGS: 1454 08:51:49 -1519.776109 1.012638 BFGS: 1455 08:51:49 -1519.778096 1.014366 BFGS: 1456 08:51:50 -1519.780091 1.015936 BFGS: 1457 08:51:50 -1519.782062 1.017562 BFGS: 1458 08:51:51 -1519.784024 1.017938 BFGS: 1459 08:51:51 -1519.785963 1.019359 BFGS: 1460 08:51:51 -1519.787896 1.020145 BFGS: 1461 08:51:52 -1519.789821 1.021896 BFGS: 1462 08:51:52 -1519.791731 1.023044 BFGS: 1463 08:51:53 -1519.793625 1.023652 BFGS: 1464 08:51:54 -1519.795494 1.025687 BFGS: 1465 08:51:54 -1519.797351 1.026370 BFGS: 1466 08:51:55 -1519.799167 1.028599 BFGS: 1467 08:51:56 -1519.800990 1.029973 BFGS: 1468 08:51:57 -1519.802736 1.031946 BFGS: 1469 08:51:58 -1519.804537 1.034993 BFGS: 1470 08:51:59 -1519.806211 1.037337 BFGS: 1471 08:52:00 -1519.807960 1.041385 BFGS: 1472 08:52:00 -1519.809598 1.042146 BFGS: 1473 08:52:01 -1519.811271 1.045848 BFGS: 1474 08:52:02 -1519.812873 1.047851 BFGS: 1475 08:52:03 -1519.814487 1.052070 BFGS: 1476 08:52:03 -1519.816038 1.054827 BFGS: 1477 08:52:03 -1519.817597 1.059903 BFGS: 1478 08:52:04 -1519.819101 1.062696 BFGS: 1479 08:52:06 -1519.820605 1.067085 BFGS: 1480 08:52:07 -1519.822070 1.071461 BFGS: 1481 08:52:07 -1519.823516 1.075908 BFGS: 1482 08:52:07 -1519.824961 1.081333 BFGS: 1483 08:52:08 -1519.826352 1.085259 BFGS: 1484 08:52:09 -1519.827738 1.091383 BFGS: 1485 08:52:10 -1519.829065 1.095488 BFGS: 1486 08:52:10 -1519.830389 1.102368 BFGS: 1487 08:52:12 -1519.831651 1.106541 BFGS: 1488 08:52:12 -1519.832899 1.114537 BFGS: 1489 08:52:13 -1519.834087 1.118363 BFGS: 1490 08:52:13 -1519.835251 1.126914 BFGS: 1491 08:52:14 -1519.836359 1.132194 BFGS: 1492 08:52:14 -1519.837450 1.142113 BFGS: 1493 08:52:14 -1519.838490 1.156721 BFGS: 1494 08:52:15 -1519.839499 1.171435 BFGS: 1495 08:52:17 -1519.840462 1.185067 BFGS: 1496 08:52:18 -1519.841404 1.199146 BFGS: 1497 08:52:19 -1519.842286 1.212905 BFGS: 1498 08:52:20 -1519.843170 1.225433 BFGS: 1499 08:52:21 -1519.843961 1.240226 BFGS: 1500 08:52:21 -1519.844793 1.252713 BFGS: 1501 08:52:22 -1519.845513 1.267086 BFGS: 1502 08:52:23 -1519.846261 1.280538 BFGS: 1503 08:52:24 -1519.846943 1.292728 BFGS: 1504 08:52:24 -1519.847620 1.306203 BFGS: 1505 08:52:25 -1519.848252 1.318897 BFGS: 1506 08:52:25 -1519.848875 1.332745 BFGS: 1507 08:52:25 -1519.849463 1.344541 BFGS: 1508 08:52:26 -1519.850033 1.359933 BFGS: 1509 08:52:26 -1519.850577 1.371135 BFGS: 1510 08:52:27 -1519.851104 1.385666 BFGS: 1511 08:52:28 -1519.851613 1.397007 BFGS: 1512 08:52:28 -1519.852101 1.412073 BFGS: 1513 08:52:29 -1519.852586 1.423658 BFGS: 1514 08:52:30 -1519.853048 1.439045 BFGS: 1515 08:52:30 -1519.853526 1.451129 BFGS: 1516 08:52:30 -1519.853973 1.467009 BFGS: 1517 08:52:31 -1519.854460 1.480135 BFGS: 1518 08:52:32 -1519.854900 1.495618 BFGS: 1519 08:52:33 -1519.855410 1.510983 BFGS: 1520 08:52:33 -1519.855882 1.526102 BFGS: 1521 08:52:34 -1519.856413 1.543128 BFGS: 1522 08:52:34 -1519.856951 1.560239 BFGS: 1523 08:52:35 -1519.857544 1.579184 BFGS: 1524 08:52:35 -1519.858185 1.596810 BFGS: 1525 08:52:35 -1519.858894 1.615876 BFGS: 1526 08:52:36 -1519.859682 1.635234 BFGS: 1527 08:52:37 -1519.860538 1.654558 BFGS: 1528 08:52:37 -1519.861502 1.676560 BFGS: 1529 08:52:38 -1519.862555 1.698209 BFGS: 1530 08:52:39 -1519.863752 1.721430 BFGS: 1531 08:52:39 -1519.865046 1.745481 BFGS: 1532 08:52:40 -1519.866557 1.769640 BFGS: 1533 08:52:41 -1519.868104 1.795755 BFGS: 1534 08:52:41 -1519.870167 1.821325 BFGS: 1535 08:52:42 -1519.871790 1.847169 BFGS: 1536 08:52:42 -1519.874388 1.875680 BFGS: 1537 08:52:43 -1519.876561 1.898980 BFGS: 1538 08:52:44 -1519.879556 1.928475 BFGS: 1539 08:52:45 -1519.882796 1.948312 BFGS: 1540 08:52:46 -1519.886675 1.971073 BFGS: 1541 08:52:46 -1519.891234 1.977106 BFGS: 1542 08:52:47 -1519.896792 1.981943 BFGS: 1543 08:52:47 -1519.903734 1.951355 BFGS: 1544 08:52:48 -1519.909846 1.923228 BFGS: 1545 08:52:48 -1519.915736 1.864858 BFGS: 1546 08:52:49 -1519.921208 1.817648 BFGS: 1547 08:52:50 -1519.926355 1.753200 BFGS: 1548 08:52:50 -1519.931326 1.695867 BFGS: 1549 08:52:51 -1519.935782 1.635348 BFGS: 1550 08:52:51 -1519.940062 1.580064 BFGS: 1551 08:52:52 -1519.944041 1.521543 BFGS: 1552 08:52:52 -1519.947884 1.466803 BFGS: 1553 08:52:52 -1519.951541 1.408437 BFGS: 1554 08:52:53 -1519.955127 1.353225 BFGS: 1555 08:52:53 -1519.958615 1.293004 BFGS: 1556 08:52:54 -1519.962078 1.234243 BFGS: 1557 08:52:54 -1519.965507 1.169752 BFGS: 1558 08:52:55 -1519.968961 1.105875 BFGS: 1559 08:52:55 -1519.972483 1.033114 BFGS: 1560 08:52:56 -1519.976054 0.955864 BFGS: 1561 08:52:56 -1519.979734 0.868646 BFGS: 1562 08:52:57 -1519.983543 0.774687 BFGS: 1563 08:52:58 -1519.987575 0.655275 BFGS: 1564 08:52:58 -1519.991805 0.513483 BFGS: 1565 08:52:59 -1519.996176 0.302850 BFGS: 1566 08:53:00 -1519.997939 0.264609 BFGS: 1567 08:53:01 -1519.998370 0.266672 BFGS: 1568 08:53:01 -1519.998753 0.260276 BFGS: 1569 08:53:01 -1519.999038 0.249626 BFGS: 1570 08:53:01 -1519.999229 0.236751 BFGS: 1571 08:53:02 -1519.999320 0.222708 BFGS: 1572 08:53:03 -1519.999347 0.220190 BFGS: 1573 08:53:04 -1519.999385 0.223181 BFGS: 1574 08:53:04 -1519.999427 0.225001 BFGS: 1575 08:53:05 -1519.999456 0.224544 BFGS: 1576 08:53:05 -1519.999478 0.221648 BFGS: 1577 08:53:06 -1519.999504 0.223632 BFGS: 1578 08:53:06 -1519.999556 0.226361 BFGS: 1579 08:53:07 -1519.999641 0.233328 BFGS: 1580 08:53:08 -1519.999771 0.232259 BFGS: 1581 08:53:09 -1519.999967 0.233679 BFGS: 1582 08:53:10 -1520.000278 0.222351 BFGS: 1583 08:53:10 -1520.000769 0.225226 BFGS: 1584 08:53:10 -1520.001512 0.236204 BFGS: 1585 08:53:11 -1520.002559 0.244848 BFGS: 1586 08:53:12 -1520.003472 0.256909 BFGS: 1587 08:53:13 -1520.004508 0.259041 BFGS: 1588 08:53:14 -1520.005791 0.264900 BFGS: 1589 08:53:14 -1520.007319 0.246575 BFGS: 1590 08:53:15 -1520.008761 0.223947 BFGS: 1591 08:53:15 -1520.010118 0.188997 BFGS: 1592 08:53:16 -1520.011417 0.152063 BFGS: 1593 08:53:16 -1520.012553 0.129479 BFGS: 1594 08:53:16 -1520.013460 0.093595 BFGS: 1595 08:53:17 -1520.014077 0.059740 BFGS: 1596 08:53:18 -1520.014358 0.041722 BFGS: 1597 08:53:18 -1520.014463 0.030188 BFGS: 1598 08:53:21 -1520.014531 0.022372 BFGS: 1599 08:53:24 -1520.014549 0.018638 BFGS: 1600 08:53:25 -1520.014556 0.012377 BFGS: 1601 08:53:26 -1520.014558 0.005695 BFGS: 1602 08:53:27 -1520.014559 0.003562 BFGS: 1603 08:53:29 -1520.014559 0.001615 BFGS: 1604 08:53:29 -1520.014560 0.000977 BFGS: 1605 08:53:30 -1520.014560 0.000662 BFGS: 1606 08:53:30 -1520.014560 0.000306 BFGS: 1607 08:53:31 -1520.014560 0.000181 BFGS: 1608 08:53:33 -1520.014560 0.000130 BFGS: 1609 08:53:33 -1520.014560 0.000130 BFGS: 1610 08:53:34 -1520.014560 0.000105 BFGS: 1611 08:53:34 -1520.014560 0.000080 BFGS: 1612 08:53:34 -1520.014560 0.000052 BFGS: 1613 08:53:35 -1520.014560 0.000035 BFGS: 1614 08:53:35 -1520.014560 0.000020 BFGS: 1615 08:53:36 -1520.014560 0.000014 BFGS: 1616 08:53:37 -1520.014560 0.000010 BFGS: 1617 08:53:37 -1520.014560 0.000006 BFGS: 1618 08:53:38 -1520.014560 0.000003 BFGS: 1619 08:53:39 -1520.014560 0.000001 BFGS: 1620 08:53:39 -1520.014560 0.000001 BFGS: 1621 08:53:40 -1520.014560 0.000001 BFGS: 1622 08:53:41 -1520.014560 0.000000 BFGS: 1623 08:53:42 -1520.014560 0.000000 BFGS: 1624 08:53:42 -1520.014560 0.000000 BFGS: 1625 08:53:43 -1520.014560 0.000000 BFGS: 1626 08:53:44 -1520.014560 0.000000 BFGS: 1627 08:53:45 -1520.014560 0.000000 BFGS: 1628 08:53:45 -1520.014560 0.000000 BFGS: 1629 08:53:46 -1520.014560 0.000000 BFGS: 1630 08:53:47 -1520.014560 0.000000 BFGS: 1631 08:53:48 -1520.014560 0.000000 BFGS: 1632 08:53:49 -1520.014560 0.000000 BFGS: 1633 08:53:50 -1520.014560 0.000000 BFGS: 1634 08:53:51 -1520.014560 0.000000 BFGS: 1635 08:53:54 -1520.014560 0.000000 BFGS: 1636 08:53:58 -1520.014560 0.000000 BFGS: 1637 08:53:58 -1520.014560 0.000000 BFGS: 1638 08:54:00 -1520.014560 0.000000 BFGS: 1639 08:54:00 -1520.014560 0.000000 BFGS: 1640 08:54:01 -1520.014560 0.000000 BFGS: 1641 08:54:01 -1520.014560 0.000000 BFGS: 1642 08:54:01 -1520.014560 0.000000 BFGS: 1643 08:54:03 -1520.014560 0.000000 Minimization converged after 1643 steps. Maximum force component: 1.6579823141791744e-08 eV/Angstrom Maximum stress component: 1.333137337255091e-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', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00146699 0.16236759 0.56616949] [0.99853301 0.83763241 0.43383051] [0.4450407 0.86421986 0.04541808] [0.5549593 0.13578014 0.95458192] [0.54586358 0.64697471 0.96172467] [0.45413642 0.35302529 0.03827533] [0.36620923 0.17077366 0.90216677] [0.63379077 0.82922634 0.09783323] [0.5543952 0.33615967 0.5583216 ] [0.4456048 0.66384033 0.4416784 ] [0.45043525 0.47741464 0.83126618] [0.54956475 0.52258536 0.16873382] [0.82484063 0.76315473 0.16709067] [0.17515937 0.23684527 0.83290933] [0.70642713 0.62349399 0.26479196] [0.29357287 0.37650601 0.73520804] [0.2827987 0.76065336 0.66825463] [0.7172013 0.23934664 0.33174537] [0.56149189 0.44675179 0.35948116] [0.43850811 0.55324821 0.64051884] [0.64306492 0.08838294 0.46727575] [0.35693508 0.91161706 0.53272425] [0.03136818 0.08472194 0.74020379] [0.96863182 0.91527806 0.25979621] [0.44744338 0.1731464 0.43722592] [0.55255662 0.8268536 0.56277408] [0.18664016 0.10483029 0.67901937] [0.81335984 0.89516971 0.32098063] [0.99715205 0.80296644 0.86350117] [0.00284795 0.19703356 0.13649883] [0.15312384 0.96403075 0.52763333] [0.84687616 0.03596925 0.47236667] [0.04331914 0.61511688 0.65879814] [0.95668086 0.38488312 0.34120186] [0.3341048 0.5445778 0.22983741] [0.6658952 0.4554222 0.77016259] [0.25472928 0.71216496 0.88986406] [0.74527072 0.28783504 0.11013594] [0.24239011 0.44105469 0.50005664] [0.75760989 0.55894531 0.49994336] [0.4765901 0.00520467 0.74028877] [0.5234099 0.99479533 0.25971123] [0.95382243 0.30374745 0.9027887 ] [0.04617757 0.69625255 0.0972113 ] [0.23506827 0.15072367 0.06284068] [0.76493173 0.84927633 0.93715932] [0.20703655 0.01968883 0.32335357] [0.79296345 0.98031117 0.67664643]] cellpar = Cell([[5.3172002071044355, 4.237120883213605, -1.2727763920856126], [-1.3370304205973933, 2.583992567769127, 1.4058773265057003], [1.060778424387657, -1.6698017103281981, 7.34883559367825]]) forces = [[ 4.19774901e-09 -2.09339133e-09 2.73190730e-09] [-4.19774901e-09 2.09339133e-09 -2.73190730e-09] [ 3.28944880e-09 -9.18743999e-10 -2.34084818e-09] [-3.28944880e-09 9.18743999e-10 2.34084818e-09] [ 1.58846203e-09 -2.88030873e-09 4.88799900e-09] [-1.58846203e-09 2.88030873e-09 -4.88799900e-09] [ 3.19725640e-11 1.90192585e-09 2.00825830e-10] [-3.19725640e-11 -1.90192585e-09 -2.00825830e-10] [-1.52198372e-10 -6.02861869e-09 -1.19496817e-08] [ 1.52198372e-10 6.02861869e-09 1.19496817e-08] [ 2.24597660e-09 5.81535330e-09 3.20795360e-09] [-2.24597660e-09 -5.81535330e-09 -3.20795360e-09] [ 9.10601837e-10 -2.44701929e-10 1.39366138e-09] [-9.10601837e-10 2.44701929e-10 -1.39366138e-09] [ 1.16350666e-08 1.34986221e-09 5.30049026e-09] [-1.16350666e-08 -1.34986221e-09 -5.30049026e-09] [ 6.03134942e-09 -5.96357247e-09 -9.07163742e-09] [-6.03134942e-09 5.96357247e-09 9.07163742e-09] [ 3.82886073e-09 1.38401333e-08 -1.24443409e-08] [-3.82886073e-09 -1.38401333e-08 1.24443409e-08] [ 2.97757746e-09 -1.75172457e-09 5.56742606e-09] [-2.97757746e-09 1.75172457e-09 -5.56742606e-09] [-2.36526183e-09 6.52089872e-10 -2.65605997e-09] [ 2.36526183e-09 -6.52089872e-10 2.65605997e-09] [ 1.65798231e-08 -4.49336207e-09 4.80441960e-09] [-1.65798231e-08 4.49336207e-09 -4.80441960e-09] [-3.18587504e-09 -4.67535416e-09 2.75086031e-09] [ 3.18587504e-09 4.67535416e-09 -2.75086031e-09] [-2.88257048e-09 2.04955527e-09 1.19885492e-09] [ 2.88257048e-09 -2.04955527e-09 -1.19885492e-09] [ 3.47507533e-09 -2.87109454e-10 -3.12371320e-10] [-3.47507533e-09 2.87109454e-10 3.12371320e-10] [ 1.11377129e-08 1.58252200e-09 -1.76422901e-09] [-1.11377129e-08 -1.58252200e-09 1.76422901e-09] [ 3.26163058e-09 4.21324496e-10 4.78457524e-09] [-3.26163058e-09 -4.21324496e-10 -4.78457524e-09] [ 1.31446778e-09 8.16568475e-09 -3.55128137e-09] [-1.31446778e-09 -8.16568475e-09 3.55128137e-09] [-5.81756520e-10 -2.72199077e-09 9.66656640e-09] [ 5.81756520e-10 2.72199077e-09 -9.66656640e-09] [-6.78002993e-09 4.47870881e-09 -3.49723137e-09] [ 6.78002993e-09 -4.47870881e-09 3.49723137e-09] [ 1.90403499e-09 2.45923446e-09 -4.64647473e-09] [-1.90403499e-09 -2.45923446e-09 4.64647473e-09] [-1.46114476e-09 6.27414658e-10 7.19708974e-09] [ 1.46114476e-09 -6.27414658e-10 -7.19708974e-09] [ 2.45482682e-10 1.14675696e-09 6.24960482e-10] [-2.45482682e-10 -1.14675696e-09 -6.24960482e-10]] stress = [-1.78708090e-12 5.33750281e-11 1.33313734e-10 -4.46337770e-11 -4.12814468e-11 -4.34464471e-11] energy per atom = -31.666969991831724 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0 Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 1 Parameter sets [2] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 2