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 17:14:12 -200.721847 23.1198 BFGS: 1 17:14:12 -222.618542 19.9609 BFGS: 2 17:14:12 -243.286749 17.0286 BFGS: 3 17:14:12 -261.229122 17.6003 BFGS: 4 17:14:12 -275.754274 14.9490 BFGS: 5 17:14:12 -287.901708 11.0842 BFGS: 6 17:14:12 -296.210232 11.2872 BFGS: 7 17:14:12 -303.224989 8.3075 BFGS: 8 17:14:12 -307.985252 7.4396 BFGS: 9 17:14:12 -311.856169 5.6594 BFGS: 10 17:14:12 -314.462857 5.2816 BFGS: 11 17:14:12 -316.466505 4.8316 BFGS: 12 17:14:12 -317.869244 4.2073 BFGS: 13 17:14:12 -318.835908 3.5154 BFGS: 14 17:14:12 -319.690918 3.9884 BFGS: 15 17:14:13 -320.519538 4.4196 BFGS: 16 17:14:13 -321.381935 4.7249 BFGS: 17 17:14:13 -322.282508 5.0280 BFGS: 18 17:14:13 -323.804542 4.9403 BFGS: 19 17:14:14 -325.281020 5.0372 BFGS: 20 17:14:14 -327.460180 5.1701 BFGS: 21 17:14:14 -329.878998 5.7909 BFGS: 22 17:14:14 -332.743829 7.1136 BFGS: 23 17:14:15 -335.789944 8.1105 BFGS: 24 17:14:15 -338.971733 7.4608 BFGS: 25 17:14:16 -342.280994 7.7132 BFGS: 26 17:14:16 -345.533556 13.8557 BFGS: 27 17:14:16 -348.676616 20.8521 BFGS: 28 17:14:16 -351.571405 25.2868 BFGS: 29 17:14:16 -353.845813 25.8112 BFGS: 30 17:14:16 -356.005369 25.6741 BFGS: 31 17:14:17 -358.088700 25.8722 BFGS: 32 17:14:17 -360.136115 25.3215 BFGS: 33 17:14:17 -362.143369 25.2188 BFGS: 34 17:14:18 -364.150911 24.8225 BFGS: 35 17:14:18 -366.156531 24.4464 BFGS: 36 17:14:18 -368.105550 24.1962 BFGS: 37 17:14:18 -369.977409 23.3291 BFGS: 38 17:14:19 -371.777134 22.8075 BFGS: 39 17:14:19 -373.605734 21.3640 BFGS: 40 17:14:20 -375.449539 20.0072 BFGS: 41 17:14:20 -377.289305 18.3294 BFGS: 42 17:14:20 -379.112894 16.6582 BFGS: 43 17:14:21 -380.927109 15.1187 BFGS: 44 17:14:21 -382.737939 13.6562 BFGS: 45 17:14:21 -384.558032 13.5336 BFGS: 46 17:14:22 -386.388752 14.6083 BFGS: 47 17:14:22 -388.261666 15.5036 BFGS: 48 17:14:22 -390.147909 16.8442 BFGS: 49 17:14:22 -392.082512 17.7666 BFGS: 50 17:14:23 -394.019183 18.7129 BFGS: 51 17:14:23 -395.993122 20.2021 BFGS: 52 17:14:23 -397.982802 20.8933 BFGS: 53 17:14:24 -400.015991 22.5032 BFGS: 54 17:14:24 -402.111671 22.8160 BFGS: 55 17:14:24 -404.347484 23.6776 BFGS: 56 17:14:24 -406.733238 24.1525 BFGS: 57 17:14:25 -409.140345 23.5744 BFGS: 58 17:14:25 -411.588532 24.9183 BFGS: 59 17:14:25 -414.103894 25.6371 BFGS: 60 17:14:26 -416.685347 26.3093 BFGS: 61 17:14:26 -419.330099 26.3611 BFGS: 62 17:14:26 -422.026194 26.2258 BFGS: 63 17:14:26 -424.723614 25.7920 BFGS: 64 17:14:27 -427.408532 25.0617 BFGS: 65 17:14:27 -430.070152 24.1554 BFGS: 66 17:14:27 -432.720169 23.2852 BFGS: 67 17:14:28 -435.354772 22.9901 BFGS: 68 17:14:28 -437.970188 22.7492 BFGS: 69 17:14:28 -440.561493 21.9684 BFGS: 70 17:14:28 -443.092763 21.6953 BFGS: 71 17:14:28 -445.588550 22.1282 BFGS: 72 17:14:28 -447.996927 23.4788 BFGS: 73 17:14:29 -450.457930 25.4915 BFGS: 74 17:14:29 -452.834594 26.0133 BFGS: 75 17:14:29 -455.282775 27.4285 BFGS: 76 17:14:29 -457.722141 28.4271 BFGS: 77 17:14:30 -460.163189 29.1741 BFGS: 78 17:14:30 -462.624531 30.1135 BFGS: 79 17:14:30 -465.085643 30.5613 BFGS: 80 17:14:31 -467.549295 31.0834 BFGS: 81 17:14:31 -470.014876 31.2744 BFGS: 82 17:14:31 -472.452323 32.0994 BFGS: 83 17:14:31 -474.911430 32.6329 BFGS: 84 17:14:31 -477.371915 33.3804 BFGS: 85 17:14:31 -479.871085 33.9561 BFGS: 86 17:14:32 -482.404576 34.2264 BFGS: 87 17:14:32 -484.972012 34.6749 BFGS: 88 17:14:32 -487.571939 34.4352 BFGS: 89 17:14:32 -490.164669 34.6695 BFGS: 90 17:14:33 -492.715814 34.2108 BFGS: 91 17:14:33 -495.128521 34.0791 BFGS: 92 17:14:33 -497.391568 33.9018 BFGS: 93 17:14:34 -499.668291 32.8806 BFGS: 94 17:14:34 -501.892586 32.6777 BFGS: 95 17:14:34 -504.182066 31.6143 BFGS: 96 17:14:34 -506.440985 31.1233 BFGS: 97 17:14:34 -508.629535 29.8377 BFGS: 98 17:14:34 -510.604613 28.7648 BFGS: 99 17:14:34 -512.721962 27.9759 BFGS: 100 17:14:34 -514.888672 27.5061 BFGS: 101 17:14:35 -516.940222 27.1332 BFGS: 102 17:14:35 -519.103764 26.1960 BFGS: 103 17:14:35 -521.251562 26.0214 BFGS: 104 17:14:35 -523.549954 25.2882 BFGS: 105 17:14:35 -525.929486 24.6881 BFGS: 106 17:14:35 -528.394924 23.8694 BFGS: 107 17:14:35 -530.897687 22.6173 BFGS: 108 17:14:35 -533.337167 21.5788 BFGS: 109 17:14:35 -535.669350 20.2356 BFGS: 110 17:14:35 -537.834243 19.0745 BFGS: 111 17:14:35 -539.872283 18.1547 BFGS: 112 17:14:35 -541.787595 17.2142 BFGS: 113 17:14:35 -543.642127 16.1859 BFGS: 114 17:14:35 -545.430970 15.4178 BFGS: 115 17:14:36 -547.185037 14.5195 BFGS: 116 17:14:36 -548.919817 13.7498 BFGS: 117 17:14:36 -550.631060 13.6403 BFGS: 118 17:14:37 -552.359900 13.6257 BFGS: 119 17:14:37 -554.071000 13.5390 BFGS: 120 17:14:37 -555.803723 13.5131 BFGS: 121 17:14:38 -557.536597 13.4732 BFGS: 122 17:14:38 -559.280773 13.4464 BFGS: 123 17:14:38 -561.030225 13.4172 BFGS: 124 17:14:38 -562.783402 13.6154 BFGS: 125 17:14:39 -564.540279 13.9081 BFGS: 126 17:14:39 -566.295002 14.2612 BFGS: 127 17:14:39 -568.050014 14.5400 BFGS: 128 17:14:39 -569.797828 14.8818 BFGS: 129 17:14:39 -571.541907 15.1502 BFGS: 130 17:14:39 -573.273192 15.4796 BFGS: 131 17:14:40 -574.996956 15.7443 BFGS: 132 17:14:40 -576.698998 16.0522 BFGS: 133 17:14:40 -578.378639 16.3040 BFGS: 134 17:14:40 -580.000572 16.5644 BFGS: 135 17:14:40 -581.563608 16.6864 BFGS: 136 17:14:40 -583.194048 16.9661 BFGS: 137 17:14:41 -584.776677 17.5314 BFGS: 138 17:14:41 -586.308987 18.0338 BFGS: 139 17:14:41 -587.795524 18.3726 BFGS: 140 17:14:41 -589.227322 18.6767 BFGS: 141 17:14:41 -590.618276 18.8545 BFGS: 142 17:14:42 -591.974710 19.0251 BFGS: 143 17:14:42 -593.303455 19.1609 BFGS: 144 17:14:43 -594.618588 19.2818 BFGS: 145 17:14:43 -595.903241 19.4065 BFGS: 146 17:14:43 -597.164884 19.5094 BFGS: 147 17:14:44 -598.615107 19.4593 BFGS: 148 17:14:44 -599.982310 19.4575 BFGS: 149 17:14:44 -601.350467 19.4501 BFGS: 150 17:14:44 -602.718298 19.4275 BFGS: 151 17:14:45 -604.084336 19.3827 BFGS: 152 17:14:45 -605.442118 19.3182 BFGS: 153 17:14:45 -606.793279 19.2287 BFGS: 154 17:14:45 -608.132499 19.1242 BFGS: 155 17:14:46 -609.460157 18.9922 BFGS: 156 17:14:46 -610.775617 18.8489 BFGS: 157 17:14:46 -612.077644 18.6944 BFGS: 158 17:14:46 -613.363361 18.5122 BFGS: 159 17:14:47 -614.638589 18.3373 BFGS: 160 17:14:47 -615.903149 18.1335 BFGS: 161 17:14:47 -617.160335 17.9366 BFGS: 162 17:14:47 -618.412243 17.8322 BFGS: 163 17:14:47 -619.662439 17.6803 BFGS: 164 17:14:48 -620.911517 17.5370 BFGS: 165 17:14:48 -622.160218 17.8788 BFGS: 166 17:14:48 -623.407445 18.2187 BFGS: 167 17:14:48 -624.655052 18.5684 BFGS: 168 17:14:48 -625.900898 18.9147 BFGS: 169 17:14:49 -627.147234 19.2683 BFGS: 170 17:14:49 -628.392698 19.6209 BFGS: 171 17:14:49 -629.637196 19.9765 BFGS: 172 17:14:49 -630.880520 20.3261 BFGS: 173 17:14:50 -632.124310 20.6874 BFGS: 174 17:14:50 -633.366825 21.0303 BFGS: 175 17:14:50 -634.608483 21.3903 BFGS: 176 17:14:50 -635.850072 21.7275 BFGS: 177 17:14:51 -637.087739 22.0839 BFGS: 178 17:14:51 -638.328588 22.4230 BFGS: 179 17:14:51 -639.560648 22.7509 BFGS: 180 17:14:51 -640.797014 23.1031 BFGS: 181 17:14:52 -642.019792 23.3967 BFGS: 182 17:14:52 -643.248148 23.7628 BFGS: 183 17:14:52 -644.460818 24.0341 BFGS: 184 17:14:52 -645.672077 24.3707 BFGS: 185 17:14:53 -646.871048 24.6559 BFGS: 186 17:14:53 -648.061262 24.9495 BFGS: 187 17:14:53 -649.241917 25.2377 BFGS: 188 17:14:53 -650.413821 25.5007 BFGS: 189 17:14:54 -651.580447 25.7754 BFGS: 190 17:14:54 -652.744786 26.0191 BFGS: 191 17:14:54 -653.909961 26.2717 BFGS: 192 17:14:55 -655.077130 26.4973 BFGS: 193 17:14:55 -656.244909 26.7136 BFGS: 194 17:14:55 -657.412772 26.9078 BFGS: 195 17:14:55 -658.577895 27.0922 BFGS: 196 17:14:56 -659.739038 27.2600 BFGS: 197 17:14:56 -660.893408 27.4171 BFGS: 198 17:14:56 -662.042272 27.5650 BFGS: 199 17:14:56 -663.184427 27.7018 BFGS: 200 17:14:57 -664.321523 27.8345 BFGS: 201 17:14:57 -665.452922 27.9500 BFGS: 202 17:14:57 -666.576048 28.0523 BFGS: 203 17:14:57 -667.703897 28.1654 BFGS: 204 17:14:58 -668.814767 28.2022 BFGS: 205 17:14:58 -669.936307 28.2952 BFGS: 206 17:14:58 -671.047101 28.3091 BFGS: 207 17:14:59 -672.159804 28.3497 BFGS: 208 17:14:59 -673.267634 28.3316 BFGS: 209 17:14:59 -674.371175 28.3366 BFGS: 210 17:15:00 -675.469461 28.2791 BFGS: 211 17:15:00 -676.554452 28.7782 BFGS: 212 17:15:01 -677.631897 29.5975 BFGS: 213 17:15:01 -678.690077 30.3778 BFGS: 214 17:15:01 -679.739969 31.0904 BFGS: 215 17:15:01 -680.774065 31.8909 BFGS: 216 17:15:02 -681.803108 32.4589 BFGS: 217 17:15:02 -682.826577 33.3048 BFGS: 218 17:15:02 -683.849472 33.8473 BFGS: 219 17:15:02 -684.871291 34.6219 BFGS: 220 17:15:02 -685.895511 35.2130 BFGS: 221 17:15:03 -686.918953 35.9155 BFGS: 222 17:15:03 -687.945666 36.5367 BFGS: 223 17:15:03 -688.971650 37.2125 BFGS: 224 17:15:03 -690.001423 37.8400 BFGS: 225 17:15:03 -691.030554 38.4827 BFGS: 226 17:15:04 -692.060227 39.1240 BFGS: 227 17:15:04 -693.091850 39.7231 BFGS: 228 17:15:04 -694.116867 40.3627 BFGS: 229 17:15:04 -695.147496 40.8993 BFGS: 230 17:15:05 -696.163173 41.5016 BFGS: 231 17:15:05 -697.185332 41.9957 BFGS: 232 17:15:05 -698.192528 42.4975 BFGS: 233 17:15:06 -699.200396 42.9583 BFGS: 234 17:15:06 -700.203653 43.3679 BFGS: 235 17:15:06 -701.203514 43.7486 BFGS: 236 17:15:07 -702.207168 44.1335 BFGS: 237 17:15:07 -703.206878 44.4082 BFGS: 238 17:15:07 -704.211668 44.7623 BFGS: 239 17:15:08 -705.215032 44.9966 BFGS: 240 17:15:08 -706.219926 45.2790 BFGS: 241 17:15:08 -707.224762 45.4812 BFGS: 242 17:15:08 -708.229174 45.7065 BFGS: 243 17:15:09 -709.232791 45.8667 BFGS: 244 17:15:09 -710.233947 46.0577 BFGS: 245 17:15:09 -711.234027 46.1636 BFGS: 246 17:15:10 -712.231220 46.3316 BFGS: 247 17:15:10 -713.228043 46.3940 BFGS: 248 17:15:10 -714.220969 46.5182 BFGS: 249 17:15:10 -715.213370 46.5815 BFGS: 250 17:15:11 -716.202774 46.6491 BFGS: 251 17:15:11 -717.190918 46.7199 BFGS: 252 17:15:11 -718.175361 46.7445 BFGS: 253 17:15:11 -719.178939 46.8465 BFGS: 254 17:15:11 -720.192633 46.8434 BFGS: 255 17:15:11 -721.196902 46.8891 BFGS: 256 17:15:12 -722.209632 46.9750 BFGS: 257 17:15:12 -723.223637 47.0203 BFGS: 258 17:15:12 -724.240215 47.0878 BFGS: 259 17:15:12 -725.258936 47.1764 BFGS: 260 17:15:13 -726.279833 47.2452 BFGS: 261 17:15:13 -727.300349 47.3781 BFGS: 262 17:15:13 -728.321302 47.4392 BFGS: 263 17:15:13 -729.338818 47.6091 BFGS: 264 17:15:13 -730.357292 47.6735 BFGS: 265 17:15:13 -731.371111 47.8522 BFGS: 266 17:15:14 -732.386625 47.9589 BFGS: 267 17:15:14 -733.397835 48.1091 BFGS: 268 17:15:14 -734.409812 48.2599 BFGS: 269 17:15:15 -735.419341 48.3967 BFGS: 270 17:15:15 -736.427752 48.5590 BFGS: 271 17:15:15 -737.436422 48.7046 BFGS: 272 17:15:15 -738.440083 48.8556 BFGS: 273 17:15:15 -739.449558 49.0411 BFGS: 274 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5.5361 BFGS: 908 17:21:10 -1458.083545 5.4188 BFGS: 909 17:21:10 -1458.214232 5.3344 BFGS: 910 17:21:11 -1458.345412 4.8898 BFGS: 911 17:21:11 -1458.479674 4.5220 BFGS: 912 17:21:11 -1458.622616 4.6513 BFGS: 913 17:21:12 -1458.793769 5.2980 BFGS: 914 17:21:13 -1458.977058 5.7680 BFGS: 915 17:21:13 -1459.189693 5.9603 BFGS: 916 17:21:14 -1459.405009 6.6643 BFGS: 917 17:21:15 -1459.672712 7.4353 BFGS: 918 17:21:16 -1459.943682 7.6158 BFGS: 919 17:21:16 -1460.209622 7.6277 BFGS: 920 17:21:17 -1460.571011 7.5004 BFGS: 921 17:21:17 -1460.940519 7.7066 BFGS: 922 17:21:18 -1461.343434 8.0614 BFGS: 923 17:21:19 -1461.778581 8.3300 BFGS: 924 17:21:20 -1462.214024 8.7440 BFGS: 925 17:21:20 -1462.698554 8.9077 BFGS: 926 17:21:21 -1463.125620 9.3187 BFGS: 927 17:21:21 -1463.589254 9.3517 BFGS: 928 17:21:22 -1464.022936 9.6549 BFGS: 929 17:21:23 -1464.551683 9.7578 BFGS: 930 17:21:24 -1465.047854 9.8605 BFGS: 931 17:21:24 -1465.534247 9.8429 BFGS: 932 17:21:24 -1466.051306 9.7561 BFGS: 933 17:21:25 -1466.545254 9.6068 BFGS: 934 17:21:26 -1467.050064 9.3999 BFGS: 935 17:21:26 -1467.492669 9.1875 BFGS: 936 17:21:27 -1468.008129 9.1056 BFGS: 937 17:21:28 -1468.446117 9.2210 BFGS: 938 17:21:28 -1468.927494 9.2244 BFGS: 939 17:21:29 -1469.347805 9.2782 BFGS: 940 17:21:30 -1469.799889 9.5045 BFGS: 941 17:21:30 -1470.206385 9.6914 BFGS: 942 17:21:31 -1470.633071 9.8912 BFGS: 943 17:21:31 -1471.028871 10.0636 BFGS: 944 17:21:31 -1471.428290 10.2301 BFGS: 945 17:21:32 -1471.812295 10.3798 BFGS: 946 17:21:32 -1472.184104 10.5032 BFGS: 947 17:21:32 -1472.552253 10.6216 BFGS: 948 17:21:33 -1472.875435 10.6824 BFGS: 949 17:21:33 -1473.231504 10.7786 BFGS: 950 17:21:34 -1473.513010 10.7748 BFGS: 951 17:21:35 -1473.842154 10.8234 BFGS: 952 17:21:35 -1474.117087 10.7875 BFGS: 953 17:21:35 -1474.405443 10.7737 BFGS: 954 17:21:36 -1474.679787 10.7074 BFGS: 955 17:21:36 -1474.949203 10.6554 BFGS: 956 17:21:37 -1475.223310 10.5551 BFGS: 957 17:21:37 -1475.482534 10.5023 BFGS: 958 17:21:38 -1475.756122 10.7643 BFGS: 959 17:21:39 -1476.011774 10.9045 BFGS: 960 17:21:39 -1476.280054 11.1205 BFGS: 961 17:21:40 -1476.539189 11.2265 BFGS: 962 17:21:41 -1476.800729 11.3870 BFGS: 963 17:21:41 -1477.066414 11.4533 BFGS: 964 17:21:42 -1477.320681 11.5648 BFGS: 965 17:21:43 -1477.592765 11.5874 BFGS: 966 17:21:44 -1477.842700 11.6507 BFGS: 967 17:21:44 -1478.116939 11.6313 BFGS: 968 17:21:45 -1478.367795 11.6426 BFGS: 969 17:21:45 -1478.637639 11.5869 BFGS: 970 17:21:46 -1478.892752 11.5380 BFGS: 971 17:21:46 -1479.159793 11.4424 BFGS: 972 17:21:47 -1479.418908 11.3349 BFGS: 973 17:21:47 -1479.680767 11.2079 BFGS: 974 17:21:47 -1479.946460 11.0234 BFGS: 975 17:21:48 -1480.198204 10.8934 BFGS: 976 17:21:48 -1480.468978 10.9533 BFGS: 977 17:21:49 -1480.709121 11.0384 BFGS: 978 17:21:50 -1480.977029 11.1264 BFGS: 979 17:21:50 -1481.210634 11.1811 BFGS: 980 17:21:51 -1481.461680 11.2166 BFGS: 981 17:21:51 -1481.685848 11.2374 BFGS: 982 17:21:52 -1481.920567 11.2187 BFGS: 983 17:21:53 -1482.137708 11.2013 BFGS: 984 17:21:53 -1482.364190 11.1334 BFGS: 985 17:21:54 -1482.578777 11.0747 BFGS: 986 17:21:55 -1482.801345 10.9573 BFGS: 987 17:21:56 -1483.018789 10.8512 BFGS: 988 17:21:57 -1483.246063 10.6791 BFGS: 989 17:21:58 -1483.474652 10.5238 BFGS: 990 17:21:58 -1483.717962 10.2857 BFGS: 991 17:21:59 -1483.966153 10.4468 BFGS: 992 17:21:59 -1484.228886 10.8019 BFGS: 993 17:22:00 -1484.502641 11.1897 BFGS: 994 17:22:01 -1484.782765 11.5508 BFGS: 995 17:22:01 -1485.080669 11.9501 BFGS: 996 17:22:02 -1485.392294 12.3051 BFGS: 997 17:22:02 -1485.723339 12.6878 BFGS: 998 17:22:03 -1486.081772 13.0231 BFGS: 999 17:22:03 -1486.456220 13.3483 BFGS: 1000 17:22:04 -1486.880950 13.6334 BFGS: 1001 17:22:04 -1487.304278 13.7999 BFGS: 1002 17:22:05 -1487.680287 13.7986 BFGS: 1003 17:22:06 -1487.954403 13.5441 BFGS: 1004 17:22:06 -1488.183491 13.1440 BFGS: 1005 17:22:07 -1488.404194 12.5918 BFGS: 1006 17:22:07 -1488.601691 11.8291 BFGS: 1007 17:22:08 -1488.793477 10.9042 BFGS: 1008 17:22:09 -1488.958168 9.4855 BFGS: 1009 17:22:09 -1489.104346 9.0124 BFGS: 1010 17:22:09 -1489.431449 9.5648 BFGS: 1011 17:22:10 -1489.673404 9.7494 BFGS: 1012 17:22:11 -1489.887423 9.7286 BFGS: 1013 17:22:12 -1490.085898 9.5639 BFGS: 1014 17:22:12 -1490.272251 9.2910 BFGS: 1015 17:22:13 -1490.446944 8.9279 BFGS: 1016 17:22:14 -1490.615671 8.4765 BFGS: 1017 17:22:15 -1490.776169 7.9659 BFGS: 1018 17:22:15 -1490.935835 7.5065 BFGS: 1019 17:22:16 -1491.089500 7.3575 BFGS: 1020 17:22:16 -1491.244341 7.1892 BFGS: 1021 17:22:17 -1491.393494 6.9448 BFGS: 1022 17:22:18 -1491.543952 6.6757 BFGS: 1023 17:22:18 -1491.684919 6.2835 BFGS: 1024 17:22:19 -1491.826748 5.8380 BFGS: 1025 17:22:19 -1491.944406 5.6183 BFGS: 1026 17:22:20 -1492.012696 5.3617 BFGS: 1027 17:22:21 -1492.105462 5.3361 BFGS: 1028 17:22:22 -1492.162583 5.4163 BFGS: 1029 17:22:23 -1492.210951 5.2931 BFGS: 1030 17:22:23 -1492.251201 5.2850 BFGS: 1031 17:22:24 -1492.310653 5.1260 BFGS: 1032 17:22:24 -1492.355404 5.2020 BFGS: 1033 17:22:25 -1492.391066 5.1563 BFGS: 1034 17:22:26 -1492.432928 5.0158 BFGS: 1035 17:22:27 -1492.508026 4.8353 BFGS: 1036 17:22:27 -1492.614606 4.6306 BFGS: 1037 17:22:27 -1492.689565 4.4346 BFGS: 1038 17:22:28 -1492.747374 4.4698 BFGS: 1039 17:22:28 -1492.803576 4.4110 BFGS: 1040 17:22:29 -1492.856681 4.4708 BFGS: 1041 17:22:30 -1492.910353 4.4738 BFGS: 1042 17:22:31 -1492.961813 4.5243 BFGS: 1043 17:22:32 -1493.011258 4.5903 BFGS: 1044 17:22:33 -1493.059218 4.7310 BFGS: 1045 17:22:33 -1493.107210 4.8159 BFGS: 1046 17:22:33 -1493.155228 4.8437 BFGS: 1047 17:22:33 -1493.203875 4.8169 BFGS: 1048 17:22:34 -1493.253214 4.7312 BFGS: 1049 17:22:35 -1493.303485 4.7304 BFGS: 1050 17:22:35 -1493.354795 4.7473 BFGS: 1051 17:22:36 -1493.407548 4.7570 BFGS: 1052 17:22:36 -1493.462342 4.7506 BFGS: 1053 17:22:36 -1493.520652 4.6975 BFGS: 1054 17:22:36 -1493.574144 4.5718 BFGS: 1055 17:22:37 -1493.622999 4.3569 BFGS: 1056 17:22:38 -1493.684070 4.0035 BFGS: 1057 17:22:38 -1493.728829 3.7517 BFGS: 1058 17:22:39 -1493.774892 3.5836 BFGS: 1059 17:22:40 -1493.828193 3.6334 BFGS: 1060 17:22:40 -1493.879432 3.8080 BFGS: 1061 17:22:40 -1493.925367 3.9114 BFGS: 1062 17:22:41 -1493.973861 4.0173 BFGS: 1063 17:22:41 -1494.027493 4.0776 BFGS: 1064 17:22:42 -1494.086596 4.1162 BFGS: 1065 17:22:42 -1494.135546 4.0470 BFGS: 1066 17:22:43 -1494.182471 3.9208 BFGS: 1067 17:22:44 -1494.225207 3.7816 BFGS: 1068 17:22:44 -1494.273199 3.6219 BFGS: 1069 17:22:45 -1494.328283 3.4988 BFGS: 1070 17:22:46 -1494.393321 3.3846 BFGS: 1071 17:22:47 -1494.466779 3.4142 BFGS: 1072 17:22:47 -1494.517972 3.4424 BFGS: 1073 17:22:48 -1494.568514 3.4990 BFGS: 1074 17:22:48 -1494.620253 3.5440 BFGS: 1075 17:22:49 -1494.676078 3.5871 BFGS: 1076 17:22:50 -1494.736580 3.6149 BFGS: 1077 17:22:51 -1494.802129 3.6266 BFGS: 1078 17:22:51 -1494.864373 3.6181 BFGS: 1079 17:22:52 -1494.920982 3.5888 BFGS: 1080 17:22:53 -1494.974355 3.5428 BFGS: 1081 17:22:53 -1495.025652 3.4787 BFGS: 1082 17:22:54 -1495.075678 3.3998 BFGS: 1083 17:22:55 -1495.124563 3.2996 BFGS: 1084 17:22:56 -1495.173069 3.1872 BFGS: 1085 17:22:57 -1495.221433 3.0537 BFGS: 1086 17:22:58 -1495.271707 3.0252 BFGS: 1087 17:22:58 -1495.330504 3.0180 BFGS: 1088 17:22:59 -1495.410306 2.8994 BFGS: 1089 17:23:00 -1495.511228 2.6534 BFGS: 1090 17:23:00 -1495.619463 2.3893 BFGS: 1091 17:23:01 -1495.684012 2.2771 BFGS: 1092 17:23:02 -1495.734484 2.2238 BFGS: 1093 17:23:03 -1495.775812 2.2071 BFGS: 1094 17:23:04 -1495.812554 2.2820 BFGS: 1095 17:23:04 -1495.840415 2.5534 BFGS: 1096 17:23:05 -1495.864329 2.7468 BFGS: 1097 17:23:05 -1495.888291 2.9125 BFGS: 1098 17:23:06 -1495.913302 3.0202 BFGS: 1099 17:23:07 -1495.938841 3.1026 BFGS: 1100 17:23:08 -1495.964433 3.1397 BFGS: 1101 17:23:09 -1495.989614 3.1534 BFGS: 1102 17:23:10 -1496.014417 3.1356 BFGS: 1103 17:23:11 -1496.038802 3.0980 BFGS: 1104 17:23:12 -1496.063112 3.0413 BFGS: 1105 17:23:12 -1496.087333 2.9728 BFGS: 1106 17:23:13 -1496.112149 2.8928 BFGS: 1107 17:23:13 -1496.137397 2.8085 BFGS: 1108 17:23:14 -1496.163751 2.7213 BFGS: 1109 17:23:15 -1496.191108 2.6306 BFGS: 1110 17:23:16 -1496.219338 2.5424 BFGS: 1111 17:23:16 -1496.248096 2.4530 BFGS: 1112 17:23:17 -1496.277059 2.3672 BFGS: 1113 17:23:18 -1496.304970 2.2822 BFGS: 1114 17:23:19 -1496.321434 2.2671 BFGS: 1115 17:23:20 -1496.343356 2.3058 BFGS: 1116 17:23:20 -1496.355886 2.3726 BFGS: 1117 17:23:21 -1496.367471 2.4581 BFGS: 1118 17:23:21 -1496.377545 2.5149 BFGS: 1119 17:23:22 -1496.387193 2.5494 BFGS: 1120 17:23:23 -1496.395091 2.5394 BFGS: 1121 17:23:23 -1496.404418 2.5126 BFGS: 1122 17:23:23 -1496.417191 2.4313 BFGS: 1123 17:23:24 -1496.430390 2.3379 BFGS: 1124 17:23:24 -1496.443736 2.2333 BFGS: 1125 17:23:25 -1496.455483 2.1412 BFGS: 1126 17:23:25 -1496.460507 2.1423 BFGS: 1127 17:23:26 -1496.465672 2.1587 BFGS: 1128 17:23:26 -1496.470369 2.1818 BFGS: 1129 17:23:27 -1496.476209 2.1875 BFGS: 1130 17:23:28 -1496.483926 2.1534 BFGS: 1131 17:23:28 -1496.496482 2.1498 BFGS: 1132 17:23:29 -1496.511174 2.1854 BFGS: 1133 17:23:29 -1496.526503 2.1831 BFGS: 1134 17:23:29 -1496.542834 2.1665 BFGS: 1135 17:23:30 -1496.559582 2.1205 BFGS: 1136 17:23:31 -1496.576237 2.0592 BFGS: 1137 17:23:31 -1496.592311 1.9733 BFGS: 1138 17:23:32 -1496.607273 1.8755 BFGS: 1139 17:23:33 -1496.620665 1.7606 BFGS: 1140 17:23:33 -1496.632241 1.6342 BFGS: 1141 17:23:34 -1496.641761 1.4910 BFGS: 1142 17:23:34 -1496.649204 1.3360 BFGS: 1143 17:23:35 -1496.653695 1.2343 BFGS: 1144 17:23:35 -1496.658970 1.2891 BFGS: 1145 17:23:35 -1496.662397 1.3053 BFGS: 1146 17:23:35 -1496.664070 1.2474 BFGS: 1147 17:23:36 -1496.665142 1.1999 BFGS: 1148 17:23:37 -1496.666191 1.2374 BFGS: 1149 17:23:37 -1496.667219 1.2427 BFGS: 1150 17:23:38 -1496.668257 1.2353 BFGS: 1151 17:23:39 -1496.669643 1.2098 BFGS: 1152 17:23:40 -1496.672147 1.1839 BFGS: 1153 17:23:40 -1496.676721 1.2279 BFGS: 1154 17:23:41 -1496.683543 1.2688 BFGS: 1155 17:23:42 -1496.691499 1.2522 BFGS: 1156 17:23:42 -1496.700552 1.2140 BFGS: 1157 17:23:43 -1496.710174 1.1488 BFGS: 1158 17:23:43 -1496.720116 1.0848 BFGS: 1159 17:23:44 -1496.730005 1.0498 BFGS: 1160 17:23:44 -1496.739708 1.0085 BFGS: 1161 17:23:45 -1496.748973 0.9595 BFGS: 1162 17:23:45 -1496.757633 0.9054 BFGS: 1163 17:23:46 -1496.765522 0.8457 BFGS: 1164 17:23:47 -1496.772496 0.7820 BFGS: 1165 17:23:48 -1496.778412 0.7143 BFGS: 1166 17:23:48 -1496.783138 0.6436 BFGS: 1167 17:23:48 -1496.786513 0.5695 BFGS: 1168 17:23:49 -1496.788467 0.4944 BFGS: 1169 17:23:50 -1496.788891 0.4487 BFGS: 1170 17:23:50 -1496.789029 0.4372 BFGS: 1171 17:23:51 -1496.789226 0.4186 BFGS: 1172 17:23:52 -1496.789312 0.4195 BFGS: 1173 17:23:53 -1496.789470 0.4191 BFGS: 1174 17:23:53 -1496.789775 0.4209 BFGS: 1175 17:23:54 -1496.790507 0.4152 BFGS: 1176 17:23:55 -1496.791989 0.3916 BFGS: 1177 17:23:56 -1496.794584 0.3374 BFGS: 1178 17:23:57 -1496.796964 0.2776 BFGS: 1179 17:23:58 -1496.799089 0.2295 BFGS: 1180 17:23:58 -1496.801042 0.1894 BFGS: 1181 17:23:59 -1496.802704 0.1554 BFGS: 1182 17:23:59 -1496.803832 0.1219 BFGS: 1183 17:24:00 -1496.804089 0.1235 BFGS: 1184 17:24:00 -1496.804233 0.1303 BFGS: 1185 17:24:01 -1496.804267 0.1387 BFGS: 1186 17:24:01 -1496.804278 0.1397 BFGS: 1187 17:24:02 -1496.804283 0.1419 BFGS: 1188 17:24:03 -1496.804286 0.1405 BFGS: 1189 17:24:03 -1496.804290 0.1397 BFGS: 1190 17:24:04 -1496.804298 0.1371 BFGS: 1191 17:24:05 -1496.804312 0.1333 BFGS: 1192 17:24:05 -1496.804344 0.1262 BFGS: 1193 17:24:06 -1496.804408 0.1165 BFGS: 1194 17:24:07 -1496.804529 0.1042 BFGS: 1195 17:24:08 -1496.804740 0.0971 BFGS: 1196 17:24:08 -1496.805057 0.1047 BFGS: 1197 17:24:09 -1496.805421 0.0849 BFGS: 1198 17:24:10 -1496.805675 0.0572 BFGS: 1199 17:24:10 -1496.805771 0.0321 BFGS: 1200 17:24:11 -1496.805797 0.0227 BFGS: 1201 17:24:11 -1496.805803 0.0208 BFGS: 1202 17:24:12 -1496.805805 0.0188 BFGS: 1203 17:24:13 -1496.805806 0.0183 BFGS: 1204 17:24:14 -1496.805807 0.0183 BFGS: 1205 17:24:14 -1496.805807 0.0185 BFGS: 1206 17:24:15 -1496.805807 0.0185 BFGS: 1207 17:24:15 -1496.805807 0.0184 BFGS: 1208 17:24:16 -1496.805807 0.0178 BFGS: 1209 17:24:17 -1496.805807 0.0169 BFGS: 1210 17:24:17 -1496.805808 0.0157 BFGS: 1211 17:24:18 -1496.805810 0.0170 BFGS: 1212 17:24:18 -1496.805813 0.0190 BFGS: 1213 17:24:19 -1496.805818 0.0190 BFGS: 1214 17:24:19 -1496.805825 0.0144 BFGS: 1215 17:24:20 -1496.805829 0.0066 BFGS: 1216 17:24:20 -1496.805831 0.0024 BFGS: 1217 17:24:21 -1496.805831 0.0013 BFGS: 1218 17:24:22 -1496.805831 0.0005 BFGS: 1219 17:24:23 -1496.805831 0.0001 BFGS: 1220 17:24:23 -1496.805831 0.0001 BFGS: 1221 17:24:24 -1496.805831 0.0001 BFGS: 1222 17:24:25 -1496.805831 0.0000 BFGS: 1223 17:24:26 -1496.805831 0.0000 BFGS: 1224 17:24:27 -1496.805831 0.0000 BFGS: 1225 17:24:27 -1496.805831 0.0000 BFGS: 1226 17:24:27 -1496.805831 0.0000 BFGS: 1227 17:24:27 -1496.805831 0.0000 BFGS: 1228 17:24:27 -1496.805831 0.0000 BFGS: 1229 17:24:28 -1496.805831 0.0000 BFGS: 1230 17:24:28 -1496.805831 0.0000 BFGS: 1231 17:24:28 -1496.805831 0.0000 BFGS: 1232 17:24:28 -1496.805831 0.0000 BFGS: 1233 17:24:28 -1496.805831 0.0000 BFGS: 1234 17:24:29 -1496.805831 0.0000 BFGS: 1235 17:24:30 -1496.805831 0.0000 Minimization converged after 1235 steps. Maximum force component: 1.3203596915790052e-08 eV/Angstrom Maximum stress component: 3.0025444056135444e-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 = [[1.74243547e-01 3.69938785e-01 5.36252016e-01] [8.25756453e-01 6.30061215e-01 4.63747984e-01] [3.52267999e-01 8.65028219e-01 8.92242225e-01] [6.47732001e-01 1.34971781e-01 1.07757775e-01] [4.97880119e-01 7.09146744e-01 9.54385110e-01] [5.02119881e-01 2.90853256e-01 4.56148903e-02] [7.38298616e-01 6.90640026e-01 1.49750375e-01] [2.61701384e-01 3.09359974e-01 8.50249625e-01] [3.73833904e-01 7.80801760e-01 1.40725456e-01] [6.26166096e-01 2.19198240e-01 8.59274544e-01] [4.99415089e-01 1.48162152e-01 5.35946555e-01] [5.00584911e-01 8.51837848e-01 4.64053445e-01] [6.98530974e-01 7.43179135e-01 6.33164876e-01] [3.01469026e-01 2.56820865e-01 3.66835124e-01] [2.22909986e-02 7.30941359e-01 5.58952981e-01] [9.77709001e-01 2.69058641e-01 4.41047019e-01] [5.95401590e-01 7.05191443e-01 2.94200970e-01] [4.04598410e-01 2.94808557e-01 7.05799030e-01] [6.36523974e-01 6.46974254e-01 7.88811446e-01] [3.63476026e-01 3.53025746e-01 2.11188554e-01] [5.18646788e-01 8.15854940e-01 7.58618096e-01] [4.81353212e-01 1.84145060e-01 2.41381904e-01] [8.87623767e-02 1.94771835e-01 7.15633500e-01] [9.11237623e-01 8.05228165e-01 2.84366500e-01] [2.36856371e-01 7.17421543e-01 8.03166350e-01] [7.63143629e-01 2.82578457e-01 1.96833650e-01] [1.91884130e-01 1.91357722e-01 5.08096341e-01] [8.08115870e-01 8.08642278e-01 4.91903659e-01] [2.58347997e-01 1.95450212e-01 3.25155799e-02] [7.41652003e-01 8.04549788e-01 9.67484420e-01] [4.87918239e-01 6.79000538e-01 4.74091254e-01] [5.12081761e-01 3.20999462e-01 5.25908746e-01] [3.54179435e-01 5.31900718e-01 5.71398770e-01] [6.45820565e-01 4.68099282e-01 4.28601230e-01] [9.99618077e-01 2.51079048e-01 6.91580510e-02] [3.81922753e-04 7.48920952e-01 9.30841949e-01] [2.27511263e-01 8.00074302e-01 4.43516764e-01] [7.72488737e-01 1.99925698e-01 5.56483236e-01] [7.17898499e-01 9.87234548e-01 7.66468822e-01] [2.82101501e-01 1.27654525e-02 2.33531178e-01] [4.13596827e-03 5.45040683e-01 2.43433188e-01] [9.95864032e-01 4.54959317e-01 7.56566812e-01] [3.37997367e-01 5.45963000e-01 4.58971091e-02] [6.62002633e-01 4.54037000e-01 9.54102891e-01] [6.12810303e-01 9.38314067e-01 2.21331027e-01] [3.87189697e-01 6.16859333e-02 7.78668973e-01] [9.54419278e-01 2.98403927e-02 2.64843665e-01] [4.55807216e-02 9.70159607e-01 7.35156335e-01]] cellpar = Cell([[5.501901740780903, 1.4030955123207474, -2.3341794207730326], [-0.04009426494344628, 7.097509500504837, 1.0716126997277293], [0.04337367164202935, -1.7389064988599696, 3.959628462472148]]) forces = [[-3.68595964e-09 1.97486086e-09 -3.03178100e-09] [ 3.68595964e-09 -1.97486086e-09 3.03178100e-09] [ 8.23177034e-09 5.15787506e-09 1.20856402e-09] [-8.23177034e-09 -5.15787506e-09 -1.20856402e-09] [-4.65821342e-09 3.09097428e-09 -4.89007182e-09] [ 4.65821342e-09 -3.09097428e-09 4.89007182e-09] [-2.14385678e-09 -1.73873628e-09 8.28569954e-09] [ 2.14385678e-09 1.73873628e-09 -8.28569954e-09] [-8.00474409e-10 -6.61630439e-09 3.87638441e-09] [ 8.00474409e-10 6.61630439e-09 -3.87638441e-09] [ 6.70611690e-09 -3.45045542e-09 -1.54722419e-09] [-6.70611690e-09 3.45045542e-09 1.54722419e-09] [ 4.42071289e-09 -4.56761326e-09 2.61079500e-09] [-4.42071289e-09 4.56761326e-09 -2.61079500e-09] [-5.48425555e-09 3.73115679e-09 -2.12031887e-09] [ 5.48425555e-09 -3.73115679e-09 2.12031887e-09] [-3.46238713e-09 -2.44177087e-09 -1.71768702e-09] [ 3.46238713e-09 2.44177087e-09 1.71768702e-09] [ 3.09950363e-10 9.62479982e-10 -1.60568339e-09] [-3.09950363e-10 -9.62479982e-10 1.60568339e-09] [-4.28797672e-09 4.27558044e-09 6.11016580e-09] [ 4.28797672e-09 -4.27558044e-09 -6.11016580e-09] [-6.34345389e-10 1.27676076e-09 -4.03401508e-09] [ 6.34345389e-10 -1.27676076e-09 4.03401508e-09] [ 6.65470700e-09 1.35962131e-09 -5.11107872e-10] [-6.65470700e-09 -1.35962131e-09 5.11107872e-10] [-1.29536480e-09 2.34922996e-10 -2.26080864e-09] [ 1.29536480e-09 -2.34922996e-10 2.26080864e-09] [ 1.65641317e-09 -5.10344401e-09 -1.01609682e-09] [-1.65641317e-09 5.10344401e-09 1.01609682e-09] [ 7.48021096e-09 -2.58029160e-09 -1.32035969e-08] [-7.48021096e-09 2.58029160e-09 1.32035969e-08] [ 1.41342795e-10 -1.54847204e-09 8.55073480e-09] [-1.41342795e-10 1.54847204e-09 -8.55073480e-09] [-4.46686516e-09 -1.28359168e-09 5.53529265e-09] [ 4.46686516e-09 1.28359168e-09 -5.53529265e-09] [-3.69768373e-09 -2.15866387e-09 -9.03988925e-09] [ 3.69768373e-09 2.15866387e-09 9.03988925e-09] [-6.15909856e-09 3.51156691e-09 -5.47465924e-09] [ 6.15909856e-09 -3.51156691e-09 5.47465924e-09] [-1.76670297e-09 3.00557938e-09 -1.21304557e-09] [ 1.76670297e-09 -3.00557938e-09 1.21304557e-09] [-4.52339613e-09 4.25916660e-10 -2.52488251e-09] [ 4.52339613e-09 -4.25916660e-10 2.52488251e-09] [-5.78049723e-09 6.76150782e-10 -3.55166286e-09] [ 5.78049723e-09 -6.76150782e-10 3.55166286e-09] [ 5.36115655e-09 -1.84351703e-09 6.49358890e-09] [-5.36115655e-09 1.84351703e-09 -6.49358890e-09]] stress = [-2.19463679e-10 3.00254441e-10 -1.28369567e-10 -7.42081938e-11 -8.30634005e-11 2.11126108e-10] energy per atom = -31.18345482137157 =============================================== ==== 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 17:24:36 -272.008139 26.3703 BFGS: 1 17:24:36 -298.417753 16.9598 BFGS: 2 17:24:36 -309.794168 30.8793 BFGS: 3 17:24:36 -322.353905 18.0898 BFGS: 4 17:24:36 -327.790227 13.2436 BFGS: 5 17:24:36 -332.976609 11.6157 BFGS: 6 17:24:37 -337.321587 8.3158 BFGS: 7 17:24:37 -340.944210 4.7433 BFGS: 8 17:24:37 -344.414950 4.1816 BFGS: 9 17:24:37 -348.050466 5.0772 BFGS: 10 17:24:37 -351.730512 5.9021 BFGS: 11 17:24:37 -355.425496 6.6653 BFGS: 12 17:24:37 -358.773370 7.3302 BFGS: 13 17:24:37 -361.910126 7.9257 BFGS: 14 17:24:37 -364.890479 8.4575 BFGS: 15 17:24:37 -367.856060 8.9572 BFGS: 16 17:24:37 -370.832534 9.4446 BFGS: 17 17:24:38 -373.832682 9.9467 BFGS: 18 17:24:38 -376.787187 11.3604 BFGS: 19 17:24:38 -379.734034 14.7358 BFGS: 20 17:24:38 -381.540928 22.2551 BFGS: 21 17:24:38 -383.724152 21.9899 BFGS: 22 17:24:38 -385.682806 21.7991 BFGS: 23 17:24:38 -388.378106 24.9029 BFGS: 24 17:24:38 -391.084251 28.5844 BFGS: 25 17:24:38 -393.752548 32.7522 BFGS: 26 17:24:39 -396.357179 36.4814 BFGS: 27 17:24:39 -398.785499 41.8121 BFGS: 28 17:24:39 -401.076581 50.4733 BFGS: 29 17:24:39 -403.127011 63.9813 BFGS: 30 17:24:39 -405.213628 78.2998 BFGS: 31 17:24:39 -407.400605 87.9024 BFGS: 32 17:24:39 -409.485897 94.2832 BFGS: 33 17:24:39 -411.297893 110.2460 BFGS: 34 17:24:39 -412.568328 96.6840 BFGS: 35 17:24:39 -414.160763 93.6760 BFGS: 36 17:24:39 -415.939147 94.6578 BFGS: 37 17:24:40 -417.729200 88.6255 BFGS: 38 17:24:40 -420.149588 88.9364 BFGS: 39 17:24:40 -425.199112 89.2389 BFGS: 40 17:24:40 -430.231606 84.8434 BFGS: 41 17:24:40 -436.012953 71.2573 BFGS: 42 17:24:40 -441.447904 70.1670 BFGS: 43 17:24:40 -446.607141 67.6142 BFGS: 44 17:24:40 -452.227356 59.2202 BFGS: 45 17:24:40 -462.147915 50.5426 BFGS: 46 17:24:40 -470.734463 45.4442 BFGS: 47 17:24:40 -478.339923 40.8510 BFGS: 48 17:24:40 -484.856992 39.3014 BFGS: 49 17:24:40 -491.374313 35.3955 BFGS: 50 17:24:41 -497.327858 32.4066 BFGS: 51 17:24:41 -502.089220 29.8550 BFGS: 52 17:24:41 -505.982519 26.7102 BFGS: 53 17:24:41 -509.771387 23.3795 BFGS: 54 17:24:41 -514.601147 27.3234 BFGS: 55 17:24:41 -519.577662 30.0787 BFGS: 56 17:24:41 -523.492599 32.0217 BFGS: 57 17:24:41 -527.456730 32.3588 BFGS: 58 17:24:41 -530.929296 28.3216 BFGS: 59 17:24:41 -533.958247 26.3892 BFGS: 60 17:24:41 -537.095404 21.4954 BFGS: 61 17:24:41 -540.279744 19.6849 BFGS: 62 17:24:41 -543.532830 17.5879 BFGS: 63 17:24:41 -546.800637 15.3883 BFGS: 64 17:24:41 -550.025369 15.5058 BFGS: 65 17:24:41 -553.062673 17.8299 BFGS: 66 17:24:41 -555.798427 19.9700 BFGS: 67 17:24:41 -558.388833 21.0203 BFGS: 68 17:24:41 -560.386496 22.8008 BFGS: 69 17:24:41 -562.273649 25.1259 BFGS: 70 17:24:41 -564.127332 29.2874 BFGS: 71 17:24:41 -565.958982 33.6612 BFGS: 72 17:24:41 -567.933519 37.1795 BFGS: 73 17:24:41 -570.706284 40.6778 BFGS: 74 17:24:41 -573.258561 40.6655 BFGS: 75 17:24:41 -575.674419 44.5178 BFGS: 76 17:24:42 -577.952265 43.9704 BFGS: 77 17:24:42 -580.221701 43.5552 BFGS: 78 17:24:42 -582.481140 42.3437 BFGS: 79 17:24:42 -584.758105 40.2218 BFGS: 80 17:24:42 -587.078143 37.2871 BFGS: 81 17:24:42 -589.461729 33.7115 BFGS: 82 17:24:42 -591.742800 29.2428 BFGS: 83 17:24:42 -593.800914 25.7934 BFGS: 84 17:24:42 -595.809842 25.7055 BFGS: 85 17:24:42 -597.744081 23.6689 BFGS: 86 17:24:42 -599.748034 23.4114 BFGS: 87 17:24:42 -601.658232 22.4383 BFGS: 88 17:24:42 -603.686203 21.9010 BFGS: 89 17:24:42 -605.705123 21.3016 BFGS: 90 17:24:42 -607.824801 20.4578 BFGS: 91 17:24:42 -610.004307 19.8997 BFGS: 92 17:24:42 -612.247818 19.4256 BFGS: 93 17:24:42 -614.532212 19.7651 BFGS: 94 17:24:42 -616.866681 19.7862 BFGS: 95 17:24:42 -619.225402 19.3881 BFGS: 96 17:24:42 -621.643229 18.1671 BFGS: 97 17:24:42 -624.084212 16.6820 BFGS: 98 17:24:42 -626.758249 17.7595 BFGS: 99 17:24:42 -629.265871 16.3361 BFGS: 100 17:24:42 -631.539470 15.6733 BFGS: 101 17:24:42 -633.780912 15.1594 BFGS: 102 17:24:42 -635.977760 14.1376 BFGS: 103 17:24:42 -638.353866 13.2663 BFGS: 104 17:24:42 -640.899676 15.5103 BFGS: 105 17:24:42 -643.494736 19.1461 BFGS: 106 17:24:42 -646.060637 20.1056 BFGS: 107 17:24:42 -648.702710 23.4772 BFGS: 108 17:24:42 -651.186810 24.2703 BFGS: 109 17:24:42 -653.489453 25.1817 BFGS: 110 17:24:42 -655.731213 26.5084 BFGS: 111 17:24:42 -657.857920 27.0786 BFGS: 112 17:24:42 -659.973534 27.9568 BFGS: 113 17:24:42 -662.054886 28.4331 BFGS: 114 17:24:42 -664.133194 28.5111 BFGS: 115 17:24:42 -666.185217 28.6320 BFGS: 116 17:24:42 -668.132187 28.0930 BFGS: 117 17:24:42 -670.129603 27.7002 BFGS: 118 17:24:42 -672.221420 27.2045 BFGS: 119 17:24:42 -674.481175 26.4573 BFGS: 120 17:24:42 -676.599799 26.1255 BFGS: 121 17:24:42 -678.895485 26.0622 BFGS: 122 17:24:42 -681.310681 25.1432 BFGS: 123 17:24:42 -683.748371 25.1692 BFGS: 124 17:24:42 -686.224804 23.4127 BFGS: 125 17:24:42 -688.556793 23.4982 BFGS: 126 17:24:42 -690.850128 21.8889 BFGS: 127 17:24:42 -693.107162 21.9434 BFGS: 128 17:24:42 -695.280927 21.6714 BFGS: 129 17:24:42 -697.279509 21.2571 BFGS: 130 17:24:42 -699.140388 21.5904 BFGS: 131 17:24:43 -700.913428 21.0760 BFGS: 132 17:24:43 -702.662920 21.4690 BFGS: 133 17:24:43 -704.389259 22.6226 BFGS: 134 17:24:43 -706.310439 22.5543 BFGS: 135 17:24:43 -708.564951 25.3379 BFGS: 136 17:24:43 -710.918828 21.7328 BFGS: 137 17:24:43 -713.030245 22.0939 BFGS: 138 17:24:43 -714.894030 21.0052 BFGS: 139 17:24:43 -716.708013 20.4699 BFGS: 140 17:24:43 -718.463072 20.0015 BFGS: 141 17:24:43 -720.216223 20.4081 BFGS: 142 17:24:43 -721.979835 20.9101 BFGS: 143 17:24:43 -723.749065 21.3216 BFGS: 144 17:24:43 -725.521983 21.7972 BFGS: 145 17:24:43 -727.299990 22.2365 BFGS: 146 17:24:43 -729.085954 22.7615 BFGS: 147 17:24:43 -730.865949 24.4283 BFGS: 148 17:24:43 -732.625341 25.8695 BFGS: 149 17:24:43 -734.314870 27.0062 BFGS: 150 17:24:43 -735.944077 27.6384 BFGS: 151 17:24:43 -737.458215 27.7649 BFGS: 152 17:24:43 -738.998548 27.6576 BFGS: 153 17:24:43 -740.461174 27.4430 BFGS: 154 17:24:43 -741.971637 27.3834 BFGS: 155 17:24:43 -743.392514 27.4152 BFGS: 156 17:24:43 -744.793745 27.4092 BFGS: 157 17:24:43 -746.165010 27.1714 BFGS: 158 17:24:43 -747.609164 26.2547 BFGS: 159 17:24:43 -749.382973 24.5668 BFGS: 160 17:24:43 -751.211822 23.2538 BFGS: 161 17:24:43 -753.061622 22.6990 BFGS: 162 17:24:43 -754.785854 21.8665 BFGS: 163 17:24:43 -756.407487 21.7756 BFGS: 164 17:24:43 -757.865396 21.1879 BFGS: 165 17:24:43 -759.295399 21.2886 BFGS: 166 17:24:43 -760.642254 20.6186 BFGS: 167 17:24:44 -762.053137 20.5127 BFGS: 168 17:24:44 -763.461283 20.0562 BFGS: 169 17:24:44 -764.934057 19.9671 BFGS: 170 17:24:44 -766.420772 20.1894 BFGS: 171 17:24:44 -767.935681 20.4995 BFGS: 172 17:24:44 -769.417834 20.7733 BFGS: 173 17:24:45 -770.861452 20.9460 BFGS: 174 17:24:45 -772.258493 21.2540 BFGS: 175 17:24:45 -773.617341 21.1094 BFGS: 176 17:24:45 -774.928633 21.4763 BFGS: 177 17:24:45 -776.184849 21.2096 BFGS: 178 17:24:45 -777.383935 21.5469 BFGS: 179 17:24:45 -778.537181 21.3251 BFGS: 180 17:24:45 -779.604394 21.5691 BFGS: 181 17:24:46 -780.650733 21.4788 BFGS: 182 17:24:46 -781.585099 21.4158 BFGS: 183 17:24:46 -782.499102 21.4569 BFGS: 184 17:24:46 -783.309654 21.1039 BFGS: 185 17:24:46 -784.101703 21.2025 BFGS: 186 17:24:46 -784.837180 20.8781 BFGS: 187 17:24:46 -785.547130 20.8779 BFGS: 188 17:24:47 -786.240745 20.7007 BFGS: 189 17:24:47 -786.914242 20.7701 BFGS: 190 17:24:47 -787.582190 20.6786 BFGS: 191 17:24:47 -788.236337 20.8496 BFGS: 192 17:24:47 -788.885921 20.8482 BFGS: 193 17:24:47 -789.525704 21.0649 BFGS: 194 17:24:48 -790.158710 21.1758 BFGS: 195 17:24:48 -790.784065 21.3767 BFGS: 196 17:24:48 -791.400235 21.5876 BFGS: 197 17:24:48 -792.009161 21.7627 BFGS: 198 17:24:48 -792.608437 22.0120 BFGS: 199 17:24:48 -793.199157 22.1854 BFGS: 200 17:24:48 -793.781030 22.4226 BFGS: 201 17:24:49 -794.352912 22.5954 BFGS: 202 17:24:49 -794.917405 22.7986 BFGS: 203 17:24:49 -795.471633 22.9681 BFGS: 204 17:24:49 -796.019614 23.1291 BFGS: 205 17:24:50 -796.558513 23.2889 BFGS: 206 17:24:50 -797.091714 23.4233 BFGS: 207 17:24:50 -797.618750 23.5592 BFGS: 208 17:24:50 -798.140401 23.6809 BFGS: 209 17:24:51 -798.658661 23.7889 BFGS: 210 17:24:51 -799.171687 23.9065 BFGS: 211 17:24:51 -799.683956 23.9884 BFGS: 212 17:24:51 -800.191559 24.0954 BFGS: 213 17:24:51 -800.699792 24.1697 BFGS: 214 17:24:51 -801.204889 24.2558 BFGS: 215 17:24:51 -801.710287 24.3257 BFGS: 216 17:24:51 -802.214644 24.3988 BFGS: 217 17:24:51 -802.719146 24.4611 BFGS: 218 17:24:51 -803.222594 24.5238 BFGS: 219 17:24:51 -803.725903 24.5756 BFGS: 220 17:24:51 -804.228638 24.6285 BFGS: 221 17:24:51 -804.730477 24.6723 BFGS: 222 17:24:51 -805.230470 24.7175 BFGS: 223 17:24:51 -805.729464 24.7518 BFGS: 224 17:24:51 -806.225373 24.7918 BFGS: 225 17:24:51 -806.720196 24.8147 BFGS: 226 17:24:51 -807.209465 24.8517 BFGS: 227 17:24:51 -807.697676 24.8648 BFGS: 228 17:24:51 -808.179347 24.8958 BFGS: 229 17:24:52 -808.659170 24.9075 BFGS: 230 17:24:52 -809.133562 24.9286 BFGS: 231 17:24:52 -809.605478 24.9386 BFGS: 232 17:24:52 -810.072681 24.9536 BFGS: 233 17:24:52 -810.537424 24.9576 BFGS: 234 17:24:52 -810.998468 24.9698 BFGS: 235 17:24:53 -811.457590 24.9640 BFGS: 236 17:24:53 -811.913142 24.9787 BFGS: 237 17:24:53 -812.367544 24.9681 BFGS: 238 17:24:53 -812.818718 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17:27:33 -1214.508517 11.1432 BFGS: 950 17:27:33 -1214.768561 11.3193 BFGS: 951 17:27:33 -1215.028464 11.4968 BFGS: 952 17:27:34 -1215.283851 11.6720 BFGS: 953 17:27:34 -1215.539583 11.8467 BFGS: 954 17:27:35 -1215.790467 12.0148 BFGS: 955 17:27:35 -1216.042167 12.1861 BFGS: 956 17:27:35 -1216.288918 12.3457 BFGS: 957 17:27:36 -1216.536579 12.5071 BFGS: 958 17:27:36 -1216.779671 12.6557 BFGS: 959 17:27:37 -1217.023695 12.8054 BFGS: 960 17:27:37 -1217.263717 12.9412 BFGS: 961 17:27:38 -1217.504134 13.0774 BFGS: 962 17:27:38 -1217.740952 13.1985 BFGS: 963 17:27:38 -1217.978251 13.3181 BFGS: 964 17:27:39 -1218.212635 13.4277 BFGS: 965 17:27:39 -1218.447357 13.6869 BFGS: 966 17:27:40 -1218.680126 13.9828 BFGS: 967 17:27:41 -1218.913400 14.2554 BFGS: 968 17:27:41 -1219.144746 14.5328 BFGS: 969 17:27:41 -1219.376444 14.7915 BFGS: 970 17:27:42 -1219.606903 15.0498 BFGS: 971 17:27:43 -1219.837571 15.2867 BFGS: 972 17:27:43 -1220.066940 15.5278 BFGS: 973 17:27:44 -1220.296916 15.7434 BFGS: 974 17:27:44 -1220.525905 15.9615 BFGS: 975 17:27:44 -1220.755618 16.1577 BFGS: 976 17:27:45 -1220.985001 16.3568 BFGS: 977 17:27:45 -1221.215044 16.5307 BFGS: 978 17:27:45 -1221.444318 16.7062 BFGS: 979 17:27:45 -1221.675001 16.8609 BFGS: 980 17:27:45 -1221.905375 17.0152 BFGS: 981 17:27:46 -1222.137346 17.1473 BFGS: 982 17:27:46 -1222.369193 17.2787 BFGS: 983 17:27:46 -1222.603073 17.3852 BFGS: 984 17:27:47 -1222.836494 17.4917 BFGS: 985 17:27:47 -1223.072466 17.5691 BFGS: 986 17:27:47 -1223.307889 17.6488 BFGS: 987 17:27:48 -1223.546268 17.6958 BFGS: 988 17:27:48 -1223.783693 17.7450 BFGS: 989 17:27:49 -1224.025373 17.7613 BFGS: 990 17:27:49 -1224.265364 17.7785 BFGS: 991 17:27:50 -1224.510543 17.7540 BFGS: 992 17:27:50 -1224.753494 17.7337 BFGS: 993 17:27:51 -1225.002230 17.6703 BFGS: 994 17:27:52 -1225.249237 17.6035 BFGS: 995 17:27:52 -1225.502441 17.4960 BFGS: 996 17:27:52 -1225.754256 17.3788 BFGS: 997 17:27:52 -1226.012648 17.2212 BFGS: 998 17:27:52 -1226.270659 17.0458 BFGS: 999 17:27:52 -1226.535449 16.8294 BFGS: 1000 17:27:52 -1226.800196 16.5913 BFGS: 1001 17:27:52 -1227.072062 16.3068 BFGS: 1002 17:27:53 -1227.344783 15.9977 BFGS: 1003 17:27:53 -1227.625100 15.6333 BFGS: 1004 17:27:54 -1227.905887 15.2487 BFGS: 1005 17:27:54 -1228.194724 14.7985 BFGS: 1006 17:27:55 -1228.483349 14.3349 BFGS: 1007 17:27:55 -1228.779226 13.7997 BFGS: 1008 17:27:55 -1229.073591 13.2640 BFGS: 1009 17:27:55 -1229.373943 12.6568 BFGS: 1010 17:27:56 -1229.670698 12.0637 BFGS: 1011 17:27:56 -1229.969320 11.4144 BFGS: 1012 17:27:57 -1230.262559 10.7857 BFGS: 1013 17:27:57 -1230.553883 10.1291 BFGS: 1014 17:27:57 -1230.839065 9.5012 BFGS: 1015 17:27:58 -1231.117768 9.2966 BFGS: 1016 17:27:59 -1231.389871 9.1639 BFGS: 1017 17:27:59 -1231.652037 8.9898 BFGS: 1018 17:27:59 -1231.907815 8.8536 BFGS: 1019 17:28:00 -1232.153581 8.7377 BFGS: 1020 17:28:00 -1232.391340 8.8738 BFGS: 1021 17:28:01 -1232.622640 8.9902 BFGS: 1022 17:28:02 -1232.840505 9.0802 BFGS: 1023 17:28:02 -1233.057888 9.1416 BFGS: 1024 17:28:03 -1233.260633 9.1975 BFGS: 1025 17:28:03 -1233.464690 9.2194 BFGS: 1026 17:28:04 -1233.657645 9.2450 BFGS: 1027 17:28:05 -1233.851228 9.2436 BFGS: 1028 17:28:05 -1234.036693 9.2530 BFGS: 1029 17:28:06 -1234.221829 9.2427 BFGS: 1030 17:28:06 -1234.399565 9.2459 BFGS: 1031 17:28:07 -1234.576121 9.2357 BFGS: 1032 17:28:07 -1234.747773 9.2438 BFGS: 1033 17:28:08 -1234.918648 9.2453 BFGS: 1034 17:28:08 -1235.085247 9.2639 BFGS: 1035 17:28:09 -1235.250224 9.2752 BFGS: 1036 17:28:09 -1235.412344 9.3041 BFGS: 1037 17:28:10 -1235.573565 9.3261 BFGS: 1038 17:28:10 -1235.732005 9.3631 BFGS: 1039 17:28:11 -1235.889914 9.3915 BFGS: 1040 17:28:11 -1236.045669 9.4327 BFGS: 1041 17:28:12 -1236.200977 9.4622 BFGS: 1042 17:28:12 -1236.355731 9.5049 BFGS: 1043 17:28:12 -1236.510771 9.5378 BFGS: 1044 17:28:13 -1236.665715 9.5796 BFGS: 1045 17:28:13 -1236.821042 9.6115 BFGS: 1046 17:28:13 -1236.976616 9.6481 BFGS: 1047 17:28:13 -1237.133545 9.6748 BFGS: 1048 17:28:14 -1237.290408 9.7065 BFGS: 1049 17:28:14 -1237.449125 9.7250 BFGS: 1050 17:28:15 -1237.609295 9.7511 BFGS: 1051 17:28:15 -1237.771510 9.7627 BFGS: 1052 17:28:15 -1237.934985 9.7792 BFGS: 1053 17:28:15 -1238.100763 9.7800 BFGS: 1054 17:28:15 -1238.268015 9.7850 BFGS: 1055 17:28:15 -1238.437529 9.7747 BFGS: 1056 17:28:15 -1238.608034 9.7655 BFGS: 1057 17:28:15 -1238.780496 9.7397 BFGS: 1058 17:28:15 -1238.953290 9.7135 BFGS: 1059 17:28:15 -1239.127706 9.6701 BFGS: 1060 17:28:15 -1239.301162 9.6239 BFGS: 1061 17:28:16 -1239.475455 9.5618 BFGS: 1062 17:28:16 -1239.647541 9.4987 BFGS: 1063 17:28:16 -1239.819219 9.4176 BFGS: 1064 17:28:16 -1239.987663 9.3377 BFGS: 1065 17:28:16 -1240.156020 9.2437 BFGS: 1066 17:28:16 -1240.318591 9.1502 BFGS: 1067 17:28:16 -1240.480345 9.0482 BFGS: 1068 17:28:16 -1240.636023 8.9538 BFGS: 1069 17:28:16 -1240.790804 8.8544 BFGS: 1070 17:28:16 -1240.938402 8.7651 BFGS: 1071 17:28:16 -1241.084940 8.6766 BFGS: 1072 17:28:17 -1241.224833 8.6007 BFGS: 1073 17:28:17 -1241.363843 8.5337 BFGS: 1074 17:28:17 -1241.498054 8.4843 BFGS: 1075 17:28:18 -1241.631672 8.4454 BFGS: 1076 17:28:19 -1241.762216 8.4815 BFGS: 1077 17:28:19 -1241.892582 8.6428 BFGS: 1078 17:28:19 -1242.021222 8.8156 BFGS: 1079 17:28:19 -1242.150470 8.9844 BFGS: 1080 17:28:20 -1242.279470 9.1625 BFGS: 1081 17:28:20 -1242.409779 9.3350 BFGS: 1082 17:28:21 -1242.540628 9.5150 BFGS: 1083 17:28:21 -1242.673301 9.6903 BFGS: 1084 17:28:22 -1242.806837 9.8728 BFGS: 1085 17:28:22 -1242.942199 10.0480 BFGS: 1086 17:28:22 -1243.079147 10.2302 BFGS: 1087 17:28:23 -1243.218489 10.4065 BFGS: 1088 17:28:23 -1243.359873 10.5889 BFGS: 1089 17:28:23 -1243.503914 10.7649 BFGS: 1090 17:28:23 -1243.649469 10.9451 BFGS: 1091 17:28:24 -1243.798655 11.1228 BFGS: 1092 17:28:24 -1243.948861 11.3013 BFGS: 1093 17:28:25 -1244.103096 11.4748 BFGS: 1094 17:28:25 -1244.260016 11.6539 BFGS: 1095 17:28:25 -1244.421095 11.8262 BFGS: 1096 17:28:26 -1244.584267 12.0002 BFGS: 1097 17:28:26 -1244.752600 12.1673 BFGS: 1098 17:28:27 -1244.924273 12.3365 BFGS: 1099 17:28:27 -1245.101358 12.4981 BFGS: 1100 17:28:27 -1245.282884 12.6600 BFGS: 1101 17:28:28 -1245.470959 12.8125 BFGS: 1102 17:28:28 -1245.664358 12.9605 BFGS: 1103 17:28:29 -1245.865610 13.0982 BFGS: 1104 17:28:29 -1246.072055 13.2294 BFGS: 1105 17:28:30 -1246.289619 13.3477 BFGS: 1106 17:28:30 -1246.514001 13.4503 BFGS: 1107 17:28:31 -1246.752964 13.5379 BFGS: 1108 17:28:31 -1247.004038 13.6065 BFGS: 1109 17:28:32 -1247.275095 13.6492 BFGS: 1110 17:28:33 -1247.557032 13.6629 BFGS: 1111 17:28:33 -1247.870301 13.6350 BFGS: 1112 17:28:34 -1248.197179 13.5536 BFGS: 1113 17:28:34 -1248.564799 13.4134 BFGS: 1114 17:28:35 -1248.942810 13.1709 BFGS: 1115 17:28:36 -1249.374073 12.8336 BFGS: 1116 17:28:36 -1249.792668 12.2920 BFGS: 1117 17:28:36 -1250.172854 11.7950 BFGS: 1118 17:28:37 -1250.580778 10.9453 BFGS: 1119 17:28:38 -1250.923420 10.5691 BFGS: 1120 17:28:39 -1251.334025 9.8570 BFGS: 1121 17:28:39 -1251.694750 9.7407 BFGS: 1122 17:28:40 -1252.050704 9.3898 BFGS: 1123 17:28:40 -1252.393275 9.4138 BFGS: 1124 17:28:41 -1252.721784 9.2593 BFGS: 1125 17:28:41 -1253.045257 9.3818 BFGS: 1126 17:28:42 -1253.323823 9.6048 BFGS: 1127 17:28:42 -1253.579527 9.6888 BFGS: 1128 17:28:43 -1253.821077 9.6559 BFGS: 1129 17:28:43 -1254.058762 9.5344 BFGS: 1130 17:28:44 -1254.288265 9.4263 BFGS: 1131 17:28:44 -1254.512227 9.3191 BFGS: 1132 17:28:45 -1254.728146 9.2189 BFGS: 1133 17:28:46 -1254.936784 9.0853 BFGS: 1134 17:28:46 -1255.138345 8.9528 BFGS: 1135 17:28:46 -1255.332850 8.7979 BFGS: 1136 17:28:47 -1255.521145 8.6404 BFGS: 1137 17:28:48 -1255.703285 8.4692 BFGS: 1138 17:28:48 -1255.880462 8.2934 BFGS: 1139 17:28:48 -1256.052308 8.1049 BFGS: 1140 17:28:49 -1256.219849 7.9174 BFGS: 1141 17:28:49 -1256.382921 7.7179 BFGS: 1142 17:28:50 -1256.542994 7.5223 BFGS: 1143 17:28:50 -1256.699432 7.3201 BFGS: 1144 17:28:50 -1256.853295 7.1210 BFGS: 1145 17:28:50 -1257.004358 6.9174 BFGS: 1146 17:28:50 -1257.153563 6.7230 BFGS: 1147 17:28:50 -1257.300353 6.8309 BFGS: 1148 17:28:50 -1257.445939 7.0723 BFGS: 1149 17:28:50 -1257.589729 7.3020 BFGS: 1150 17:28:50 -1257.732770 7.5239 BFGS: 1151 17:28:50 -1257.874511 7.7379 BFGS: 1152 17:28:50 -1258.016065 7.9471 BFGS: 1153 17:28:50 -1258.156965 8.1470 BFGS: 1154 17:28:50 -1258.297583 8.3411 BFGS: 1155 17:28:50 -1258.438076 8.5283 BFGS: 1156 17:28:50 -1258.578547 8.7105 BFGS: 1157 17:28:50 -1258.718833 8.8863 BFGS: 1158 17:28:51 -1258.859580 9.0566 BFGS: 1159 17:28:51 -1259.000075 9.2197 BFGS: 1160 17:28:51 -1259.141341 9.3796 BFGS: 1161 17:28:52 -1259.282773 9.5316 BFGS: 1162 17:28:53 -1259.424983 9.6807 BFGS: 1163 17:28:53 -1259.567581 9.8220 BFGS: 1164 17:28:53 -1259.711268 9.9621 BFGS: 1165 17:28:54 -1259.855092 10.0896 BFGS: 1166 17:28:54 -1260.000600 10.2146 BFGS: 1167 17:28:54 -1260.145949 10.3289 BFGS: 1168 17:28:54 -1260.292862 10.4407 BFGS: 1169 17:28:54 -1260.439697 10.5405 BFGS: 1170 17:28:54 -1260.588818 10.6368 BFGS: 1171 17:28:55 -1260.737765 10.7197 BFGS: 1172 17:28:55 -1260.889176 10.7995 BFGS: 1173 17:28:55 -1261.040237 10.8620 BFGS: 1174 17:28:56 -1261.194463 10.9232 BFGS: 1175 17:28:56 -1261.347867 10.9667 BFGS: 1176 17:28:57 -1261.505240 11.0058 BFGS: 1177 17:28:57 -1261.661013 11.0277 BFGS: 1178 17:28:58 -1261.822087 11.0436 BFGS: 1179 17:28:58 -1261.980175 11.0429 BFGS: 1180 17:28:59 -1262.145942 11.0340 BFGS: 1181 17:28:59 -1262.307546 11.0051 BFGS: 1182 17:29:00 -1262.478663 10.9688 BFGS: 1183 17:29:00 -1262.644800 10.9113 BFGS: 1184 17:29:01 -1262.821712 10.8452 BFGS: 1185 17:29:01 -1262.993396 10.7584 BFGS: 1186 17:29:02 -1263.176271 10.6589 BFGS: 1187 17:29:02 -1263.354909 10.5426 BFGS: 1188 17:29:02 -1263.545740 10.4080 BFGS: 1189 17:29:02 -1263.733755 10.2629 BFGS: 1190 17:29:02 -1263.934734 10.0881 BFGS: 1191 17:29:03 -1264.134010 9.9129 BFGS: 1192 17:29:03 -1264.347008 9.6994 BFGS: 1193 17:29:03 -1264.560512 9.6441 BFGS: 1194 17:29:04 -1264.788453 9.6959 BFGS: 1195 17:29:04 -1265.019172 9.7194 BFGS: 1196 17:29:05 -1265.265796 9.7737 BFGS: 1197 17:29:05 -1265.516864 9.8014 BFGS: 1198 17:29:05 -1265.785109 9.9258 BFGS: 1199 17:29:06 -1266.058941 10.0312 BFGS: 1200 17:29:07 -1266.351645 10.1472 BFGS: 1201 17:29:08 -1266.652738 10.2390 BFGS: 1202 17:29:08 -1266.973027 10.3427 BFGS: 1203 17:29:09 -1267.300279 10.4137 BFGS: 1204 17:29:09 -1267.647065 10.4941 BFGS: 1205 17:29:10 -1268.000937 10.5376 BFGS: 1206 17:29:11 -1268.372654 10.5822 BFGS: 1207 17:29:12 -1268.750350 10.5856 BFGS: 1208 17:29:12 -1269.143983 10.5812 BFGS: 1209 17:29:12 -1269.542960 10.5304 BFGS: 1210 17:29:12 -1269.949697 10.4635 BFGS: 1211 17:29:12 -1270.363318 10.3507 BFGS: 1212 17:29:13 -1270.777307 10.2168 BFGS: 1213 17:29:13 -1271.181822 10.0440 BFGS: 1214 17:29:13 -1271.575776 9.8540 BFGS: 1215 17:29:14 -1271.964126 9.6331 BFGS: 1216 17:29:15 -1272.345429 9.3992 BFGS: 1217 17:29:15 -1272.724576 9.1403 BFGS: 1218 17:29:16 -1273.099462 8.9902 BFGS: 1219 17:29:16 -1273.474055 8.8455 BFGS: 1220 17:29:16 -1273.848897 8.8587 BFGS: 1221 17:29:17 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17:44:13 -1491.441989 1.3596 BFGS: 2634 17:44:13 -1491.443461 1.3554 BFGS: 2635 17:44:14 -1491.444915 1.3510 BFGS: 2636 17:44:15 -1491.446342 1.3473 BFGS: 2637 17:44:15 -1491.447748 1.3434 BFGS: 2638 17:44:16 -1491.449131 1.3401 BFGS: 2639 17:44:17 -1491.450491 1.3367 BFGS: 2640 17:44:17 -1491.451830 1.3345 BFGS: 2641 17:44:18 -1491.453145 1.3322 BFGS: 2642 17:44:18 -1491.454440 1.3304 BFGS: 2643 17:44:19 -1491.455710 1.3281 BFGS: 2644 17:44:20 -1491.456964 1.3261 BFGS: 2645 17:44:20 -1491.458188 1.3238 BFGS: 2646 17:44:21 -1491.459402 1.3216 BFGS: 2647 17:44:22 -1491.460577 1.3194 BFGS: 2648 17:44:23 -1491.461757 1.3169 BFGS: 2649 17:44:24 -1491.462874 1.3151 BFGS: 2650 17:44:25 -1491.464022 1.3146 BFGS: 2651 17:44:26 -1491.465088 1.3129 BFGS: 2652 17:44:26 -1491.466195 1.3127 BFGS: 2653 17:44:28 -1491.467214 1.3116 BFGS: 2654 17:44:29 -1491.468266 1.3115 BFGS: 2655 17:44:30 -1491.469253 1.3107 BFGS: 2656 17:44:30 -1491.470252 1.3108 BFGS: 2657 17:44:31 -1491.471204 1.3104 BFGS: 2658 17:44:32 -1491.472155 1.3107 BFGS: 2659 17:44:32 -1491.473069 1.3106 BFGS: 2660 17:44:33 -1491.473978 1.3111 BFGS: 2661 17:44:33 -1491.474858 1.3108 BFGS: 2662 17:44:34 -1491.475718 1.3117 BFGS: 2663 17:44:35 -1491.476558 1.3119 BFGS: 2664 17:44:35 -1491.477374 1.3130 BFGS: 2665 17:44:36 -1491.478173 1.3133 BFGS: 2666 17:44:36 -1491.478946 1.3146 BFGS: 2667 17:44:37 -1491.479705 1.3151 BFGS: 2668 17:44:37 -1491.480434 1.3164 BFGS: 2669 17:44:38 -1491.481155 1.3172 BFGS: 2670 17:44:38 -1491.481833 1.3185 BFGS: 2671 17:44:38 -1491.482525 1.3196 BFGS: 2672 17:44:39 -1491.483141 1.3205 BFGS: 2673 17:44:40 -1491.483796 1.3222 BFGS: 2674 17:44:40 -1491.484372 1.3229 BFGS: 2675 17:44:41 -1491.484967 1.3246 BFGS: 2676 17:44:41 -1491.485518 1.3253 BFGS: 2677 17:44:42 -1491.486064 1.3269 BFGS: 2678 17:44:43 -1491.486581 1.3277 BFGS: 2679 17:44:44 -1491.487086 1.3291 BFGS: 2680 17:44:45 -1491.487567 1.3299 BFGS: 2681 17:44:46 -1491.488035 1.3311 BFGS: 2682 17:44:46 -1491.488479 1.3319 BFGS: 2683 17:44:48 -1491.488910 1.3330 BFGS: 2684 17:44:48 -1491.489317 1.3336 BFGS: 2685 17:44:49 -1491.489713 1.3345 BFGS: 2686 17:44:49 -1491.490082 1.3349 BFGS: 2687 17:44:50 -1491.490448 1.3356 BFGS: 2688 17:44:51 -1491.490781 1.3359 BFGS: 2689 17:44:51 -1491.491112 1.3364 BFGS: 2690 17:44:52 -1491.491404 1.3363 BFGS: 2691 17:44:52 -1491.491707 1.3363 BFGS: 2692 17:44:53 -1491.491955 1.3359 BFGS: 2693 17:44:54 -1491.492221 1.3355 BFGS: 2694 17:44:55 -1491.492447 1.3347 BFGS: 2695 17:44:55 -1491.492672 1.3334 BFGS: 2696 17:44:57 -1491.492875 1.3323 BFGS: 2697 17:44:57 -1491.493071 1.3306 BFGS: 2698 17:44:58 -1491.493250 1.3286 BFGS: 2699 17:44:58 -1491.493420 1.3262 BFGS: 2700 17:44:59 -1491.493574 1.3229 BFGS: 2701 17:45:01 -1491.493722 1.3192 BFGS: 2702 17:45:01 -1491.493855 1.3138 BFGS: 2703 17:45:02 -1491.493992 1.3081 BFGS: 2704 17:45:03 -1491.494091 1.2990 BFGS: 2705 17:45:04 -1491.494215 1.2873 BFGS: 2706 17:45:05 -1491.494348 1.2830 BFGS: 2707 17:45:06 -1491.494581 1.2723 BFGS: 2708 17:45:06 -1491.494704 1.2690 BFGS: 2709 17:45:07 -1491.494781 1.2647 BFGS: 2710 17:45:08 -1491.494825 1.2618 BFGS: 2711 17:45:09 -1491.494844 1.2601 BFGS: 2712 17:45:10 -1491.494855 1.2599 BFGS: 2713 17:45:10 -1491.494858 1.2601 BFGS: 2714 17:45:11 -1491.494859 1.2606 BFGS: 2715 17:45:12 -1491.494861 1.2611 BFGS: 2716 17:45:12 -1491.494862 1.2612 BFGS: 2717 17:45:13 -1491.494863 1.2610 BFGS: 2718 17:45:14 -1491.494863 1.2605 BFGS: 2719 17:45:15 -1491.494864 1.2601 BFGS: 2720 17:45:16 -1491.494864 1.2601 BFGS: 2721 17:45:17 -1491.494865 1.2602 BFGS: 2722 17:45:18 -1491.494865 1.2607 BFGS: 2723 17:45:19 -1491.494865 1.2612 BFGS: 2724 17:45:20 -1491.494865 1.2615 BFGS: 2725 17:45:21 -1491.494865 1.2617 BFGS: 2726 17:45:21 -1491.494865 1.2617 BFGS: 2727 17:45:22 -1491.494865 1.2617 BFGS: 2728 17:45:22 -1491.494865 1.2616 BFGS: 2729 17:45:23 -1491.494865 1.2616 BFGS: 2730 17:45:23 -1491.494865 1.2617 BFGS: 2731 17:45:24 -1491.494865 1.2618 BFGS: 2732 17:45:25 -1491.494865 1.2619 BFGS: 2733 17:45:26 -1491.494865 1.2620 BFGS: 2734 17:45:27 -1491.494865 1.2621 BFGS: 2735 17:45:27 -1491.494865 1.2621 BFGS: 2736 17:45:28 -1491.494865 1.2621 BFGS: 2737 17:45:29 -1491.494865 1.2621 BFGS: 2738 17:45:29 -1491.494865 1.2621 BFGS: 2739 17:45:30 -1491.494865 1.2621 BFGS: 2740 17:45:30 -1491.494865 1.2620 BFGS: 2741 17:45:31 -1491.494865 1.2620 BFGS: 2742 17:45:32 -1491.494865 1.2621 BFGS: 2743 17:45:32 -1491.494865 1.2621 BFGS: 2744 17:45:33 -1491.494865 1.2621 BFGS: 2745 17:45:34 -1491.494865 1.2621 BFGS: 2746 17:45:35 -1491.494865 1.2621 BFGS: 2747 17:45:36 -1491.494865 1.2621 BFGS: 2748 17:45:36 -1491.494865 1.2621 BFGS: 2749 17:45:37 -1491.494865 1.2621 BFGS: 2750 17:45:38 -1491.494865 1.2621 BFGS: 2751 17:45:38 -1491.494865 1.2621 BFGS: 2752 17:45:39 -1491.494865 1.2621 BFGS: 2753 17:45:40 -1491.494865 1.2621 BFGS: 2754 17:45:40 -1491.494865 1.2621 BFGS: 2755 17:45:41 -1491.494865 1.2621 BFGS: 2756 17:45:41 -1491.494865 1.2621 BFGS: 2757 17:45:42 -1491.494865 1.2621 BFGS: 2758 17:45:43 -1491.494865 1.2621 BFGS: 2759 17:45:43 -1491.494865 1.2621 BFGS: 2760 17:45:44 -1491.494865 1.2621 BFGS: 2761 17:45:45 -1491.494865 1.2621 BFGS: 2762 17:45:45 -1491.494865 1.2621 BFGS: 2763 17:45:46 -1491.494865 1.2621 BFGS: 2764 17:45:47 -1491.494866 1.2621 BFGS: 2765 17:45:47 -1491.494866 1.2621 BFGS: 2766 17:45:48 -1491.494866 1.2621 BFGS: 2767 17:45:49 -1491.494868 1.2621 BFGS: 2768 17:45:49 -1491.494871 1.2623 BFGS: 2769 17:45:50 -1491.494880 1.2627 BFGS: 2770 17:45:51 -1491.494904 1.2635 BFGS: 2771 17:45:52 -1491.494964 1.2650 BFGS: 2772 17:45:53 -1491.495118 1.2680 BFGS: 2773 17:45:53 -1491.495515 1.2731 BFGS: 2774 17:45:54 -1491.496535 1.2817 BFGS: 2775 17:45:55 -1491.499110 1.2949 BFGS: 2776 17:45:56 -1491.505800 1.3134 BFGS: 2777 17:45:57 -1491.522328 1.3295 BFGS: 2778 17:45:58 -1491.547666 1.3198 BFGS: 2779 17:45:59 -1491.577632 1.2856 BFGS: 2780 17:46:00 -1491.612520 1.2319 BFGS: 2781 17:46:00 -1491.656158 1.1981 BFGS: 2782 17:46:01 -1491.711062 1.1653 BFGS: 2783 17:46:03 -1491.782928 1.0606 BFGS: 2784 17:46:03 -1491.876601 0.7378 BFGS: 2785 17:46:04 -1491.892510 0.5468 BFGS: 2786 17:46:06 -1491.898442 0.4246 BFGS: 2787 17:46:07 -1491.898931 0.4297 BFGS: 2788 17:46:08 -1491.899931 0.4697 BFGS: 2789 17:46:09 -1491.900165 0.4394 BFGS: 2790 17:46:10 -1491.900173 0.4369 BFGS: 2791 17:46:10 -1491.900178 0.4365 BFGS: 2792 17:46:11 -1491.900180 0.4369 BFGS: 2793 17:46:12 -1491.900182 0.4380 BFGS: 2794 17:46:12 -1491.900182 0.4383 BFGS: 2795 17:46:13 -1491.900183 0.4387 BFGS: 2796 17:46:15 -1491.900183 0.4386 BFGS: 2797 17:46:15 -1491.900183 0.4383 BFGS: 2798 17:46:17 -1491.900183 0.4382 BFGS: 2799 17:46:17 -1491.900183 0.4381 BFGS: 2800 17:46:18 -1491.900183 0.4381 BFGS: 2801 17:46:19 -1491.900183 0.4381 BFGS: 2802 17:46:19 -1491.900183 0.4381 BFGS: 2803 17:46:20 -1491.900183 0.4382 BFGS: 2804 17:46:20 -1491.900183 0.4382 BFGS: 2805 17:46:21 -1491.900183 0.4382 BFGS: 2806 17:46:22 -1491.900183 0.4382 BFGS: 2807 17:46:22 -1491.900183 0.4383 BFGS: 2808 17:46:23 -1491.900183 0.4383 BFGS: 2809 17:46:23 -1491.900183 0.4384 BFGS: 2810 17:46:24 -1491.900183 0.4385 BFGS: 2811 17:46:25 -1491.900184 0.4387 BFGS: 2812 17:46:25 -1491.900186 0.4390 BFGS: 2813 17:46:26 -1491.900192 0.4394 BFGS: 2814 17:46:26 -1491.900206 0.4400 BFGS: 2815 17:46:27 -1491.900243 0.4408 BFGS: 2816 17:46:28 -1491.900340 0.4414 BFGS: 2817 17:46:29 -1491.900590 0.4409 BFGS: 2818 17:46:29 -1491.901232 0.4368 BFGS: 2819 17:46:31 -1491.902834 0.4216 BFGS: 2820 17:46:32 -1491.906553 0.3788 BFGS: 2821 17:46:32 -1491.913787 0.3457 BFGS: 2822 17:46:33 -1491.921665 0.3263 BFGS: 2823 17:46:33 -1491.926449 0.2539 BFGS: 2824 17:46:35 -1491.929476 0.1758 BFGS: 2825 17:46:36 -1491.931187 0.0999 BFGS: 2826 17:46:37 -1491.931866 0.0287 BFGS: 2827 17:46:39 -1491.931922 0.0112 BFGS: 2828 17:46:40 -1491.931926 0.0059 BFGS: 2829 17:46:41 -1491.931927 0.0011 BFGS: 2830 17:46:41 -1491.931927 0.0005 BFGS: 2831 17:46:42 -1491.931927 0.0002 BFGS: 2832 17:46:43 -1491.931927 0.0001 BFGS: 2833 17:46:43 -1491.931927 0.0000 BFGS: 2834 17:46:44 -1491.931927 0.0000 BFGS: 2835 17:46:45 -1491.931927 0.0000 BFGS: 2836 17:46:46 -1491.931927 0.0000 BFGS: 2837 17:46:47 -1491.931927 0.0000 BFGS: 2838 17:46:48 -1491.931927 0.0000 BFGS: 2839 17:46:49 -1491.931927 0.0000 BFGS: 2840 17:46:50 -1491.931927 0.0000 BFGS: 2841 17:46:51 -1491.931927 0.0000 BFGS: 2842 17:46:51 -1491.931927 0.0000 BFGS: 2843 17:46:51 -1491.931927 0.0000 BFGS: 2844 17:46:52 -1491.931927 0.0000 BFGS: 2845 17:46:53 -1491.931927 0.0000 Minimization converged after 2845 steps. Maximum force component: 1.1719543415041581e-08 eV/Angstrom Maximum stress component: 2.71668425525639e-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 = [[0.59511256 0.47585387 0.99751853] [0.40488744 0.52414613 0.00248147] [0.41168789 0.67760218 0.68297478] [0.58831211 0.32239782 0.31702522] [0.57465758 0.72466358 0.50492891] [0.42534242 0.27533642 0.49507109] [0.40209466 0.50665221 0.24503217] [0.59790534 0.49334779 0.75496783] [0.04788402 0.3128648 0.22949373] [0.95211598 0.6871352 0.77050627] [0.79648637 0.36656664 0.67090378] [0.20351363 0.63343336 0.32909622] [0.62728965 0.51009726 0.49498704] [0.37271035 0.48990274 0.50501296] [0.06109261 0.52735064 0.3987847 ] [0.93890739 0.47264936 0.6012153 ] [0.52265814 0.96572162 0.58543734] [0.47734186 0.03427838 0.41456266] [0.15773709 0.32275935 0.3764282 ] [0.84226291 0.67724065 0.6235718 ] [0.93243253 0.03847791 0.35478409] [0.06756747 0.96152209 0.64521591] [0.12188987 0.13037621 0.85377675] [0.87811013 0.86962379 0.14622325] [0.55826654 0.51245379 0.30088674] [0.44173346 0.48754621 0.69911326] [0.01938424 0.207153 0.39252103] [0.98061576 0.792847 0.60747897] [0.77789472 0.50455224 0.57211997] [0.22210528 0.49544776 0.42788003] [0.94504437 0.37076216 0.74937078] [0.05495563 0.62923784 0.25062922] [0.88781975 0.4746058 0.17607641] [0.11218025 0.5253942 0.82392359] [0.86709411 0.1926322 0.20618635] [0.13290589 0.8073678 0.79381365] [0.72322467 0.6881101 0.08379661] [0.27677533 0.3118899 0.91620339] [0.80756515 0.20602938 0.84547425] [0.19243485 0.79397062 0.15452575] [0.78298232 0.86982607 0.51961428] [0.21701768 0.13017393 0.48038572] [0.28662928 0.01355516 0.94915132] [0.71337072 0.98644484 0.05084868] [0.37811579 0.80248957 0.3907035 ] [0.62188421 0.19751043 0.6092965 ] [0.53202261 0.80288738 0.92360982] [0.46797739 0.19711262 0.07639018]] cellpar = Cell([[7.185879173090882, -0.5383142077776345, -0.7837115065956729], [1.2358814769114337, 6.373612138189593, -1.9147130486220372], [2.514961786501052, -2.1696288309195433, 3.8071859278493316]]) forces = [[ 9.09812526e-10 -2.24917186e-09 6.71705010e-10] [-9.09812526e-10 2.24917186e-09 -6.71705010e-10] [ 1.17027955e-08 2.74544412e-09 -7.89169652e-09] [-1.17027955e-08 -2.74544412e-09 7.89169652e-09] [-3.14825512e-09 -5.26273048e-09 1.17195434e-08] [ 3.14825512e-09 5.26273048e-09 -1.17195434e-08] [-4.63939513e-09 2.13663850e-09 -1.92339549e-09] [ 4.63939513e-09 -2.13663850e-09 1.92339549e-09] [ 1.89861999e-09 -8.26309100e-09 -4.49336109e-09] [-1.89861999e-09 8.26309100e-09 4.49336109e-09] [-1.81286774e-09 1.14545353e-09 -1.76413251e-09] [ 1.81286774e-09 -1.14545353e-09 1.76413251e-09] [ 2.01139188e-09 8.68011340e-09 -3.18303402e-09] [-2.01139188e-09 -8.68011340e-09 3.18303402e-09] [-1.12899485e-09 8.08971143e-10 -1.99729231e-09] [ 1.12899485e-09 -8.08971143e-10 1.99729231e-09] [-6.72184991e-09 6.51498095e-09 -2.72605402e-09] [ 6.72184991e-09 -6.51498095e-09 2.72605402e-09] [-3.64554463e-10 3.15186036e-09 1.92099498e-09] [ 3.64554463e-10 -3.15186036e-09 -1.92099498e-09] [-1.24242933e-09 -7.83721948e-10 6.68138550e-09] [ 1.24242933e-09 7.83721948e-10 -6.68138550e-09] [ 1.45587394e-09 -4.22653319e-10 1.24387444e-09] [-1.45587394e-09 4.22653319e-10 -1.24387444e-09] [ 6.03325347e-09 -6.65081393e-10 -6.26828841e-09] [-6.03325347e-09 6.65081393e-10 6.26828841e-09] [-9.10743843e-09 8.44832628e-09 4.95876477e-09] [ 9.10743843e-09 -8.44832628e-09 -4.95876477e-09] [ 4.83460277e-09 -1.27954247e-09 4.12487943e-09] [-4.83460277e-09 1.27954247e-09 -4.12487943e-09] [ 5.09354259e-09 -6.10237982e-10 -9.26347298e-09] [-5.09354259e-09 6.10237982e-10 9.26347298e-09] [-8.76369173e-09 3.45364202e-09 1.07052875e-09] [ 8.76369173e-09 -3.45364202e-09 -1.07052875e-09] [-3.90221196e-09 -6.29954372e-09 -8.41896810e-09] [ 3.90221196e-09 6.29954372e-09 8.41896810e-09] [-2.26040576e-09 9.20088286e-10 2.74534037e-09] [ 2.26040576e-09 -9.20088286e-10 -2.74534037e-09] [-4.07046936e-09 -2.17254035e-09 9.88510180e-09] [ 4.07046936e-09 2.17254035e-09 -9.88510180e-09] [-7.18909109e-10 -3.90774809e-09 2.62972787e-09] [ 7.18909109e-10 3.90774809e-09 -2.62972787e-09] [-4.68739769e-09 -4.96833398e-10 -3.51356365e-09] [ 4.68739769e-09 4.96833398e-10 3.51356365e-09] [-3.65331685e-09 -7.13628919e-09 1.92070191e-09] [ 3.65331685e-09 7.13628919e-09 -1.92070191e-09] [-4.47117544e-09 2.61660650e-09 1.16723908e-09] [ 4.47117544e-09 -2.61660650e-09 -1.16723908e-09]] stress = [ 1.76692618e-10 4.43678788e-11 2.71668426e-10 1.32641756e-10 9.30621897e-11 -5.15283590e-11] energy per atom = -31.081915148559805 =============================================== ==== 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 17:47:00 -204.418110 24.0104 BFGS: 1 17:47:00 -227.040430 19.3926 BFGS: 2 17:47:00 -248.521503 15.6706 BFGS: 3 17:47:01 -265.533701 17.1912 BFGS: 4 17:47:01 -279.924827 14.6000 BFGS: 5 17:47:01 -291.784337 10.3324 BFGS: 6 17:47:01 -299.964896 9.2067 BFGS: 7 17:47:02 -306.748646 6.7206 BFGS: 8 17:47:02 -311.014193 6.8498 BFGS: 9 17:47:03 -314.093949 4.0701 BFGS: 10 17:47:03 -315.800325 3.4895 BFGS: 11 17:47:04 -316.506237 3.7199 BFGS: 12 17:47:04 -317.186570 3.6119 BFGS: 13 17:47:04 -318.052172 3.5275 BFGS: 14 17:47:05 -318.880247 3.5827 BFGS: 15 17:47:06 -319.710721 3.6490 BFGS: 16 17:47:06 -320.511305 3.8992 BFGS: 17 17:47:07 -321.199901 4.4752 BFGS: 18 17:47:07 -323.246770 3.7668 BFGS: 19 17:47:08 -324.333303 3.8080 BFGS: 20 17:47:09 -325.382283 3.8669 BFGS: 21 17:47:10 -326.424071 3.9319 BFGS: 22 17:47:10 -327.457430 3.9948 BFGS: 23 17:47:11 -328.482441 4.0593 BFGS: 24 17:47:11 -329.491342 4.1182 BFGS: 25 17:47:12 -330.495888 4.1849 BFGS: 26 17:47:12 -331.487231 4.2436 BFGS: 27 17:47:13 -332.476451 4.6654 BFGS: 28 17:47:13 -333.464371 5.3438 BFGS: 29 17:47:14 -334.454713 6.1244 BFGS: 30 17:47:14 -335.450631 6.9451 BFGS: 31 17:47:14 -336.449108 7.8987 BFGS: 32 17:47:15 -337.448238 8.9931 BFGS: 33 17:47:15 -338.447903 10.2350 BFGS: 34 17:47:15 -339.446885 11.6279 BFGS: 35 17:47:16 -340.444070 13.1613 BFGS: 36 17:47:16 -341.437399 14.8456 BFGS: 37 17:47:17 -342.426729 16.6701 BFGS: 38 17:47:18 -343.405484 18.6539 BFGS: 39 17:47:18 -344.381187 20.7217 BFGS: 40 17:47:18 -345.335309 22.9217 BFGS: 41 17:47:18 -346.279119 25.1340 BFGS: 42 17:47:19 -347.201437 27.4173 BFGS: 43 17:47:19 -348.108493 29.5434 BFGS: 44 17:47:20 -349.014512 31.7560 BFGS: 45 17:47:21 -349.917774 33.7682 BFGS: 46 17:47:22 -350.826361 35.8572 BFGS: 47 17:47:22 -351.733200 38.0227 BFGS: 48 17:47:23 -352.634647 40.0943 BFGS: 49 17:47:23 -353.524399 42.1027 BFGS: 50 17:47:24 -354.400960 43.8732 BFGS: 51 17:47:25 -355.262432 45.5952 BFGS: 52 17:47:26 -356.115512 47.0195 BFGS: 53 17:47:26 -356.960954 48.4466 BFGS: 54 17:47:27 -357.808383 49.6666 BFGS: 55 17:47:27 -358.655348 50.8456 BFGS: 56 17:47:28 -359.505980 51.9149 BFGS: 57 17:47:28 -360.356450 52.8904 BFGS: 58 17:47:30 -361.209757 53.7594 BFGS: 59 17:47:30 -362.060338 54.4565 BFGS: 60 17:47:30 -362.912572 55.1058 BFGS: 61 17:47:31 -363.760950 55.4828 BFGS: 62 17:47:31 -364.609377 55.9152 BFGS: 63 17:47:32 -365.459284 56.0230 BFGS: 64 17:47:32 -366.306727 56.2647 BFGS: 65 17:47:32 -367.158837 56.1538 BFGS: 66 17:47:33 -368.007634 56.1946 BFGS: 67 17:47:33 -368.860257 55.9158 BFGS: 68 17:47:34 -369.710152 55.7468 BFGS: 69 17:47:35 -370.561573 55.2586 BFGS: 70 17:47:36 -371.410855 54.9468 BFGS: 71 17:47:36 -372.260126 54.3158 BFGS: 72 17:47:37 -373.111090 53.7981 BFGS: 73 17:47:37 -373.963063 53.5147 BFGS: 74 17:47:38 -374.817943 53.4260 BFGS: 75 17:47:39 -375.671064 53.3067 BFGS: 76 17:47:39 -376.544977 53.2451 BFGS: 77 17:47:39 -377.559375 53.3612 BFGS: 78 17:47:40 -378.533667 53.2712 BFGS: 79 17:47:41 -380.192860 53.2743 BFGS: 80 17:47:41 -381.873275 52.2146 BFGS: 81 17:47:42 -383.109623 52.0024 BFGS: 82 17:47:42 -386.108093 50.9782 BFGS: 83 17:47:43 -390.001965 52.7757 BFGS: 84 17:47:43 -392.775849 56.8017 BFGS: 85 17:47:44 -396.039457 50.1051 BFGS: 86 17:47:44 -398.460997 46.9491 BFGS: 87 17:47:44 -400.881457 44.0248 BFGS: 88 17:47:45 -403.298632 41.1413 BFGS: 89 17:47:45 -405.687671 38.0934 BFGS: 90 17:47:46 -408.029299 35.2035 BFGS: 91 17:47:47 -410.316454 32.3873 BFGS: 92 17:47:47 -412.554857 33.2881 BFGS: 93 17:47:48 -414.761513 35.3621 BFGS: 94 17:47:49 -416.942512 37.2996 BFGS: 95 17:47:49 -419.129844 39.2418 BFGS: 96 17:47:50 -421.325786 41.0695 BFGS: 97 17:47:50 -423.521472 42.8519 BFGS: 98 17:47:51 -425.710602 44.4646 BFGS: 99 17:47:51 -427.877482 45.9678 BFGS: 100 17:47:51 -430.021145 47.1584 BFGS: 101 17:47:52 -432.129424 48.4260 BFGS: 102 17:47:52 -434.225438 48.9469 BFGS: 103 17:47:53 -436.273942 50.1143 BFGS: 104 17:47:54 -438.322647 50.1459 BFGS: 105 17:47:55 -440.331381 50.5224 BFGS: 106 17:47:55 -442.323577 50.3838 BFGS: 107 17:47:55 -444.292452 50.0545 BFGS: 108 17:47:55 -446.240408 49.5684 BFGS: 109 17:47:55 -448.172688 48.8341 BFGS: 110 17:47:56 -450.087771 47.8763 BFGS: 111 17:47:56 -451.987480 46.9698 BFGS: 112 17:47:56 -453.886121 45.6110 BFGS: 113 17:47:56 -455.774189 44.3741 BFGS: 114 17:47:56 -457.672055 42.7826 BFGS: 115 17:47:56 -459.566431 41.0758 BFGS: 116 17:47:56 -461.464232 39.4710 BFGS: 117 17:47:57 -463.353805 41.4546 BFGS: 118 17:47:57 -465.241927 43.1957 BFGS: 119 17:47:58 -467.114180 44.9664 BFGS: 120 17:47:58 -468.984606 46.4714 BFGS: 121 17:47:59 -470.835172 48.0543 BFGS: 122 17:47:59 -472.687225 49.3225 BFGS: 123 17:47:59 -474.523207 50.6745 BFGS: 124 17:47:59 -476.357165 51.6986 BFGS: 125 17:47:59 -478.193087 52.7120 BFGS: 126 17:48:00 -480.018533 53.3609 BFGS: 127 17:48:00 -481.856051 54.0536 BFGS: 128 17:48:01 -483.690496 54.2801 BFGS: 129 17:48:01 -485.532228 54.7587 BFGS: 130 17:48:02 -487.375011 54.4462 BFGS: 131 17:48:02 -489.223851 54.7907 BFGS: 132 17:48:03 -491.074217 54.2430 BFGS: 133 17:48:03 -492.934373 54.0797 BFGS: 134 17:48:04 -494.802366 53.3218 BFGS: 135 17:48:04 -496.684335 52.7417 BFGS: 136 17:48:04 -498.572964 51.6464 BFGS: 137 17:48:05 -500.471496 50.6617 BFGS: 138 17:48:05 -502.369221 49.3464 BFGS: 139 17:48:05 -504.268261 47.9721 BFGS: 140 17:48:06 -506.162238 46.5139 BFGS: 141 17:48:07 -508.046704 44.9190 BFGS: 142 17:48:07 -509.927007 43.3006 BFGS: 143 17:48:08 -511.791395 41.6348 BFGS: 144 17:48:08 -513.651139 39.9084 BFGS: 145 17:48:09 -515.489044 38.2422 BFGS: 146 17:48:09 -517.322248 36.4606 BFGS: 147 17:48:09 -519.125470 36.5904 BFGS: 148 17:48:10 -520.922080 38.2375 BFGS: 149 17:48:11 -522.694183 39.5313 BFGS: 150 17:48:11 -524.454027 40.9059 BFGS: 151 17:48:12 -526.204215 41.9391 BFGS: 152 17:48:12 -527.934876 42.9335 BFGS: 153 17:48:12 -529.660124 43.8526 BFGS: 154 17:48:13 -531.362096 44.5672 BFGS: 155 17:48:13 -533.048970 45.1448 BFGS: 156 17:48:14 -534.722597 46.0418 BFGS: 157 17:48:14 -536.372675 46.0632 BFGS: 158 17:48:15 -538.018048 46.8481 BFGS: 159 17:48:15 -539.646307 47.0452 BFGS: 160 17:48:15 -541.274709 47.3119 BFGS: 161 17:48:16 -542.891331 47.6341 BFGS: 162 17:48:16 -544.514887 47.6261 BFGS: 163 17:48:17 -546.129092 47.8101 BFGS: 164 17:48:18 -547.746214 47.8192 BFGS: 165 17:48:18 -549.361564 47.7022 BFGS: 166 17:48:18 -550.972645 47.8721 BFGS: 167 17:48:18 -552.589399 47.5285 BFGS: 168 17:48:19 -554.201760 47.5875 BFGS: 169 17:48:19 -555.816980 47.3876 BFGS: 170 17:48:20 -557.435321 47.1965 BFGS: 171 17:48:20 -559.054301 46.9994 BFGS: 172 17:48:20 -560.677160 46.7086 BFGS: 173 17:48:21 -562.299122 46.3993 BFGS: 174 17:48:21 -563.925043 46.0273 BFGS: 175 17:48:22 -565.549829 47.5927 BFGS: 176 17:48:22 -567.179694 49.8367 BFGS: 177 17:48:23 -568.808547 52.2809 BFGS: 178 17:48:23 -570.438611 54.8928 BFGS: 179 17:48:24 -572.065775 57.6372 BFGS: 180 17:48:24 -573.692755 60.5152 BFGS: 181 17:48:25 -575.314224 63.5125 BFGS: 182 17:48:25 -576.939153 66.5607 BFGS: 183 17:48:25 -578.554879 69.8102 BFGS: 184 17:48:26 -580.172629 73.0120 BFGS: 185 17:48:26 -581.791337 76.4286 BFGS: 186 17:48:26 -583.408928 79.7565 BFGS: 187 17:48:27 -585.029430 83.3273 BFGS: 188 17:48:27 -586.646736 86.7143 BFGS: 189 17:48:28 -588.265980 90.2906 BFGS: 190 17:48:28 -589.879884 93.4841 BFGS: 191 17:48:29 -591.492287 96.6552 BFGS: 192 17:48:29 -593.105196 99.4260 BFGS: 193 17:48:30 -594.722366 101.7876 BFGS: 194 17:48:30 -596.351128 104.1233 BFGS: 195 17:48:30 -597.986365 105.9932 BFGS: 196 17:48:31 -599.627080 107.7915 BFGS: 197 17:48:31 -601.267351 109.1599 BFGS: 198 17:48:31 -602.901761 110.4328 BFGS: 199 17:48:32 -604.528128 111.2988 BFGS: 200 17:48:32 -606.138585 111.9976 BFGS: 201 17:48:32 -607.737748 112.5529 BFGS: 202 17:48:33 -609.322991 112.8543 BFGS: 203 17:48:33 -610.902809 113.1941 BFGS: 204 17:48:34 -612.478120 113.3363 BFGS: 205 17:48:34 -614.055107 113.4609 BFGS: 206 17:48:34 -615.633447 113.4742 BFGS: 207 17:48:34 -617.216308 113.3772 BFGS: 208 17:48:34 -618.802976 113.1995 BFGS: 209 17:48:35 -620.396499 112.8514 BFGS: 210 17:48:35 -621.993062 112.4508 BFGS: 211 17:48:36 -623.600165 111.8808 BFGS: 212 17:48:36 -625.209626 111.1537 BFGS: 213 17:48:37 -626.832427 110.4429 BFGS: 214 17:48:37 -628.461123 109.3388 BFGS: 215 17:48:38 -630.100580 108.5226 BFGS: 216 17:48:38 -631.746814 107.1292 BFGS: 217 17:48:39 -633.401706 106.0725 BFGS: 218 17:48:39 -635.063394 104.5901 BFGS: 219 17:48:40 -636.732520 103.2621 BFGS: 220 17:48:41 -638.405919 101.6751 BFGS: 221 17:48:41 -640.088181 100.1705 BFGS: 222 17:48:42 -641.767477 98.4207 BFGS: 223 17:48:42 -643.458653 96.7875 BFGS: 224 17:48:43 -645.141624 94.9193 BFGS: 225 17:48:43 -646.838407 93.1136 BFGS: 226 17:48:44 -648.530831 91.1909 BFGS: 227 17:48:45 -650.234024 89.2810 BFGS: 228 17:48:45 -651.938105 87.3053 BFGS: 229 17:48:45 -653.650942 85.3545 BFGS: 230 17:48:46 -655.367698 84.3731 BFGS: 231 17:48:46 -657.087553 83.4565 BFGS: 232 17:48:47 -658.816105 82.5674 BFGS: 233 17:48:48 -660.548475 81.6411 BFGS: 234 17:48:48 -662.296004 80.7021 BFGS: 235 17:48:49 -664.053178 79.7320 BFGS: 236 17:48:49 -665.822780 78.7652 BFGS: 237 17:48:50 -667.605876 77.7617 BFGS: 238 17:48:50 -669.396599 76.8463 BFGS: 239 17:48:51 -671.196921 75.8629 BFGS: 240 17:48:52 -672.998880 75.0244 BFGS: 241 17:48:53 -674.808304 74.1229 BFGS: 242 17:48:53 -676.619466 73.3686 BFGS: 243 17:48:53 -678.434927 72.5781 BFGS: 244 17:48:53 -680.252619 71.9217 BFGS: 245 17:48:54 -682.073815 71.2569 BFGS: 246 17:48:54 -683.894555 70.6727 BFGS: 247 17:48:54 -685.714980 70.1014 BFGS: 248 17:48:54 -687.533345 69.5780 BFGS: 249 17:48:55 -689.351920 69.0658 BFGS: 250 17:48:55 -691.164052 68.5586 BFGS: 251 17:48:56 -692.975768 68.0793 BFGS: 252 17:48:57 -694.775417 67.5465 BFGS: 253 17:48:57 -696.579278 67.0725 BFGS: 254 17:48:58 -698.364195 66.4805 BFGS: 255 17:48:59 -700.157891 65.9944 BFGS: 256 17:49:00 -701.939135 65.3955 BFGS: 257 17:49:00 -703.726059 64.8510 BFGS: 258 17:49:01 -705.511496 64.2357 BFGS: 259 17:49:01 -707.299981 63.6489 BFGS: 260 17:49:02 -709.093468 62.9565 BFGS: 261 17:49:02 -710.889923 62.3500 BFGS: 262 17:49:03 -712.693599 61.5091 BFGS: 263 17:49:03 -714.500751 60.9256 BFGS: 264 17:49:04 -716.315168 59.9155 BFGS: 265 17:49:05 -718.126347 59.2473 BFGS: 266 17:49:05 -719.924704 58.2884 BFGS: 267 17:49:06 -721.708803 57.3710 BFGS: 268 17:49:07 -723.481682 56.6482 BFGS: 269 17:49:08 -725.239982 56.4152 BFGS: 270 17:49:08 -727.000701 56.4676 BFGS: 271 17:49:09 -728.747303 56.1376 BFGS: 272 17:49:09 -730.507291 56.0804 BFGS: 273 17:49:09 -732.261395 55.7714 BFGS: 274 17:49:09 -734.022091 55.5027 BFGS: 275 17:49:09 -735.788565 55.2435 BFGS: 276 17:49:10 -737.553987 54.8167 BFGS: 277 17:49:10 -739.325652 54.5173 BFGS: 278 17:49:11 -741.096971 54.0151 BFGS: 279 17:49:11 -742.864582 53.6062 BFGS: 280 17:49:12 -744.635905 53.0497 BFGS: 281 17:49:13 -746.398227 52.5222 BFGS: 282 17:49:13 -748.158130 51.8973 BFGS: 283 17:49:14 -749.911362 51.2684 BFGS: 284 17:49:14 -751.657354 50.5599 BFGS: 285 17:49:15 -753.400602 49.8479 BFGS: 286 17:49:15 -755.130206 49.0514 BFGS: 287 17:49:16 -756.860403 48.2513 BFGS: 288 17:49:16 -758.573154 47.3814 BFGS: 289 17:49:17 -760.287403 46.4926 BFGS: 290 17:49:17 -761.984528 45.5555 BFGS: 291 17:49:18 -763.681896 44.5944 BFGS: 292 17:49:18 -765.360697 43.5818 BFGS: 293 17:49:19 -767.038999 42.5729 BFGS: 294 17:49:19 -768.706255 41.4821 BFGS: 295 17:49:20 -770.368311 40.4169 BFGS: 296 17:49:21 -772.028307 39.2755 BFGS: 297 17:49:21 -773.681514 38.3894 BFGS: 298 17:49:22 -775.338629 38.5187 BFGS: 299 17:49:22 -776.995814 38.6105 BFGS: 300 17:49:22 -778.660285 38.7276 BFGS: 301 17:49:22 -780.333418 38.9952 BFGS: 302 17:49:23 -782.017343 39.6237 BFGS: 303 17:49:23 -783.715499 40.0412 BFGS: 304 17:49:24 -785.425209 40.6252 BFGS: 305 17:49:24 -787.146989 40.9488 BFGS: 306 17:49:24 -788.881073 41.4208 BFGS: 307 17:49:25 -790.622378 41.6693 BFGS: 308 17:49:25 -792.371620 42.0014 BFGS: 309 17:49:26 -794.122461 42.1726 BFGS: 310 17:49:26 -795.877084 42.3666 BFGS: 311 17:49:27 -797.628552 42.4519 BFGS: 312 17:49:28 -799.379975 42.5133 BFGS: 313 17:49:28 -801.121954 42.5108 BFGS: 314 17:49:29 -802.857043 42.4631 BFGS: 315 17:49:30 -804.579009 42.3955 BFGS: 316 17:49:30 -806.291770 42.2662 BFGS: 317 17:49:31 -807.988219 42.1515 BFGS: 318 17:49:31 -809.672688 41.9752 BFGS: 319 17:49:32 -811.343670 41.8403 BFGS: 320 17:49:32 -813.003592 41.6386 BFGS: 321 17:49:33 -814.653903 41.5054 BFGS: 322 17:49:33 -816.292792 41.2873 BFGS: 323 17:49:34 -817.928040 41.1821 BFGS: 324 17:49:35 -819.552906 40.9375 BFGS: 325 17:49:36 -821.179639 40.8833 BFGS: 326 17:49:36 -822.804454 40.6367 BFGS: 327 17:49:36 -824.444013 40.5927 BFGS: 328 17:49:37 -826.095547 40.3657 BFGS: 329 17:49:38 -827.776030 40.2908 BFGS: 330 17:49:39 -829.482767 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18:02:09 -1520.014559 0.0035 BFGS: 1582 18:02:10 -1520.014559 0.0023 BFGS: 1583 18:02:11 -1520.014559 0.0017 BFGS: 1584 18:02:12 -1520.014560 0.0009 BFGS: 1585 18:02:12 -1520.014560 0.0005 BFGS: 1586 18:02:13 -1520.014560 0.0003 BFGS: 1587 18:02:14 -1520.014560 0.0002 BFGS: 1588 18:02:14 -1520.014560 0.0001 BFGS: 1589 18:02:15 -1520.014560 0.0001 BFGS: 1590 18:02:16 -1520.014560 0.0000 BFGS: 1591 18:02:16 -1520.014560 0.0000 BFGS: 1592 18:02:17 -1520.014560 0.0000 BFGS: 1593 18:02:18 -1520.014560 0.0000 BFGS: 1594 18:02:19 -1520.014560 0.0000 BFGS: 1595 18:02:19 -1520.014560 0.0000 BFGS: 1596 18:02:20 -1520.014560 0.0000 BFGS: 1597 18:02:20 -1520.014560 0.0000 BFGS: 1598 18:02:21 -1520.014560 0.0000 BFGS: 1599 18:02:22 -1520.014560 0.0000 BFGS: 1600 18:02:23 -1520.014560 0.0000 BFGS: 1601 18:02:24 -1520.014560 0.0000 BFGS: 1602 18:02:24 -1520.014560 0.0000 BFGS: 1603 18:02:24 -1520.014560 0.0000 BFGS: 1604 18:02:24 -1520.014560 0.0000 BFGS: 1605 18:02:25 -1520.014560 0.0000 BFGS: 1606 18:02:25 -1520.014560 0.0000 BFGS: 1607 18:02:26 -1520.014560 0.0000 BFGS: 1608 18:02:26 -1520.014560 0.0000 BFGS: 1609 18:02:27 -1520.014560 0.0000 BFGS: 1610 18:02:27 -1520.014560 0.0000 BFGS: 1611 18:02:28 -1520.014560 0.0000 BFGS: 1612 18:02:29 -1520.014560 0.0000 BFGS: 1613 18:02:30 -1520.014560 0.0000 Minimization converged after 1613 steps. Maximum force component: 1.5626859055676772e-08 eV/Angstrom Maximum stress component: 5.076656544563198e-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([[5.327749257280293, 4.173254890381292, -1.4299659569363048], [-1.2516559642635794, 2.5921771077975966, 1.468037527415472], [1.2921036440195401, -1.7344378929202258, 7.296647625383054]]) forces = [[ 3.99072586e-09 3.05869051e-09 -5.35092090e-09] [-3.99072586e-09 -3.05869051e-09 5.35092090e-09] [-6.36676118e-09 -2.38365244e-09 -1.11939656e-09] [ 6.36676118e-09 2.38365244e-09 1.11939656e-09] [-1.47894610e-09 1.26574595e-09 -2.18288804e-09] [ 1.47894610e-09 -1.26574595e-09 2.18288804e-09] [-6.32111862e-09 1.11984141e-09 -6.62272567e-10] [ 6.32111862e-09 -1.11984141e-09 6.62272567e-10] [ 1.32708226e-09 -1.21561237e-09 -2.03313024e-09] [-1.32708226e-09 1.21561237e-09 2.03313024e-09] [-1.36004548e-08 -5.09911830e-09 -3.94526475e-09] [ 1.36004548e-08 5.09911830e-09 3.94526475e-09] [ 5.14913258e-09 1.18498389e-08 1.81734491e-09] [-5.14913258e-09 -1.18498389e-08 -1.81734491e-09] [-5.09861959e-09 -5.20384374e-09 4.02038809e-09] [ 5.09861959e-09 5.20384374e-09 -4.02038809e-09] [ 5.05266261e-09 5.59458508e-09 4.78437994e-09] [-5.05266261e-09 -5.59458508e-09 -4.78437994e-09] [ 8.19668319e-09 1.37185893e-09 -1.10622364e-08] [-8.19668319e-09 -1.37185893e-09 1.10622364e-08] [ 3.03016532e-09 -1.78126000e-09 3.18199347e-09] [-3.03016532e-09 1.78126000e-09 -3.18199347e-09] [-1.60660118e-09 -4.06814444e-10 9.35884001e-10] [ 1.60660118e-09 4.06814444e-10 -9.35884001e-10] [-1.20543114e-08 -5.31874183e-09 7.40494405e-09] [ 1.20543114e-08 5.31874183e-09 -7.40494405e-09] [ 5.54187212e-09 8.78609738e-09 1.13681063e-09] [-5.54187212e-09 -8.78609738e-09 -1.13681063e-09] [ 1.35023369e-08 -2.98804801e-09 -4.84763568e-09] [-1.35023369e-08 2.98804801e-09 4.84763568e-09] [-1.56268591e-08 -8.65761192e-09 -2.42378546e-09] [ 1.56268591e-08 8.65761192e-09 2.42378546e-09] [ 5.62927240e-09 -2.07053306e-09 8.05683104e-09] [-5.62927240e-09 2.07053306e-09 -8.05683104e-09] [-3.33461982e-09 -5.84331510e-09 -3.42965838e-09] [ 3.33461982e-09 5.84331510e-09 3.42965838e-09] [-6.59313585e-09 -5.61249134e-09 1.21221287e-08] [ 6.59313585e-09 5.61249134e-09 -1.21221287e-08] [ 4.04508476e-09 2.46940320e-09 -5.50518000e-09] [-4.04508476e-09 -2.46940320e-09 5.50518000e-09] [ 8.67872627e-09 -2.20973511e-09 4.31392296e-10] [-8.67872627e-09 2.20973511e-09 -4.31392296e-10] [ 1.92885332e-09 3.52537868e-09 4.05076080e-11] [-1.92885332e-09 -3.52537868e-09 -4.05076080e-11] [ 5.86896311e-09 4.45285976e-09 7.66214216e-09] [-5.86896311e-09 -4.45285976e-09 -7.66214216e-09] [ 2.99424404e-09 3.69831853e-09 -1.69011479e-09] [-2.99424404e-09 -3.69831853e-09 1.69011479e-09]] stress = [ 1.82708237e-10 9.57974307e-11 -5.07665654e-10 1.05482294e-10 1.91079727e-10 1.36317528e-10] energy per atom = -31.66696999183159 =============================================== 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