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 15:26:59 -200.721847 23.119769 BFGS: 1 15:26:59 -222.618542 19.960869 BFGS: 2 15:27:00 -243.286749 17.028609 BFGS: 3 15:27:00 -261.229122 17.600286 BFGS: 4 15:27:00 -275.754274 14.949031 BFGS: 5 15:27:00 -287.901708 11.084153 BFGS: 6 15:27:00 -296.210232 11.287200 BFGS: 7 15:27:00 -303.224989 8.307487 BFGS: 8 15:27:01 -307.985252 7.439605 BFGS: 9 15:27:01 -311.856169 5.659373 BFGS: 10 15:27:01 -314.462857 5.281648 BFGS: 11 15:27:01 -316.466505 4.831647 BFGS: 12 15:27:01 -317.869244 4.207321 BFGS: 13 15:27:02 -318.835908 3.515361 BFGS: 14 15:27:02 -319.690918 3.988411 BFGS: 15 15:27:03 -320.519538 4.419564 BFGS: 16 15:27:03 -321.381935 4.724867 BFGS: 17 15:27:03 -322.282508 5.027980 BFGS: 18 15:27:04 -323.804542 4.940290 BFGS: 19 15:27:04 -325.281020 5.037231 BFGS: 20 15:27:04 -327.460180 5.170143 BFGS: 21 15:27:04 -329.878998 5.790931 BFGS: 22 15:27:04 -332.743829 7.113609 BFGS: 23 15:27:04 -335.789944 8.110506 BFGS: 24 15:27:04 -338.971733 7.460804 BFGS: 25 15:27:04 -342.280994 7.713171 BFGS: 26 15:27:04 -345.533556 13.855743 BFGS: 27 15:27:05 -348.676616 20.852085 BFGS: 28 15:27:05 -351.571405 25.286753 BFGS: 29 15:27:05 -353.845813 25.811163 BFGS: 30 15:27:05 -356.005369 25.674082 BFGS: 31 15:27:05 -358.088700 25.872238 BFGS: 32 15:27:05 -360.136115 25.321516 BFGS: 33 15:27:05 -362.143369 25.218829 BFGS: 34 15:27:05 -364.150911 24.822539 BFGS: 35 15:27:05 -366.156531 24.446435 BFGS: 36 15:27:06 -368.105550 24.196157 BFGS: 37 15:27:06 -369.977409 23.329088 BFGS: 38 15:27:06 -371.777134 22.807509 BFGS: 39 15:27:06 -373.605734 21.363952 BFGS: 40 15:27:06 -375.449539 20.007241 BFGS: 41 15:27:06 -377.289305 18.329407 BFGS: 42 15:27:06 -379.112894 16.658168 BFGS: 43 15:27:06 -380.927109 15.118722 BFGS: 44 15:27:06 -382.737939 13.656226 BFGS: 45 15:27:06 -384.558032 13.533564 BFGS: 46 15:27:06 -386.388752 14.608332 BFGS: 47 15:27:06 -388.261666 15.503555 BFGS: 48 15:27:06 -390.147909 16.844199 BFGS: 49 15:27:07 -392.082512 17.766552 BFGS: 50 15:27:07 -394.019183 18.712891 BFGS: 51 15:27:07 -395.993122 20.202052 BFGS: 52 15:27:07 -397.982802 20.893298 BFGS: 53 15:27:07 -400.015991 22.503238 BFGS: 54 15:27:07 -402.111671 22.816005 BFGS: 55 15:27:07 -404.347484 23.677627 BFGS: 56 15:27:07 -406.733238 24.152542 BFGS: 57 15:27:07 -409.140345 23.574401 BFGS: 58 15:27:07 -411.588532 24.918295 BFGS: 59 15:27:07 -414.103894 25.637067 BFGS: 60 15:27:07 -416.685347 26.309343 BFGS: 61 15:27:07 -419.330099 26.361080 BFGS: 62 15:27:08 -422.026194 26.225835 BFGS: 63 15:27:08 -424.723614 25.791965 BFGS: 64 15:27:08 -427.408532 25.061725 BFGS: 65 15:27:08 -430.070152 24.155416 BFGS: 66 15:27:08 -432.720169 23.285214 BFGS: 67 15:27:08 -435.354772 22.990124 BFGS: 68 15:27:08 -437.970188 22.749163 BFGS: 69 15:27:08 -440.561493 21.968448 BFGS: 70 15:27:08 -443.092763 21.695258 BFGS: 71 15:27:08 -445.588550 22.128198 BFGS: 72 15:27:08 -447.996927 23.478807 BFGS: 73 15:27:08 -450.457930 25.491489 BFGS: 74 15:27:08 -452.834594 26.013290 BFGS: 75 15:27:08 -455.282775 27.428548 BFGS: 76 15:27:08 -457.722141 28.427073 BFGS: 77 15:27:08 -460.163189 29.174079 BFGS: 78 15:27:08 -462.624531 30.113504 BFGS: 79 15:27:08 -465.085643 30.561310 BFGS: 80 15:27:08 -467.549295 31.083376 BFGS: 81 15:27:08 -470.014876 31.274388 BFGS: 82 15:27:08 -472.452323 32.099389 BFGS: 83 15:27:08 -474.911430 32.632868 BFGS: 84 15:27:08 -477.371915 33.380432 BFGS: 85 15:27:08 -479.871085 33.956060 BFGS: 86 15:27:08 -482.404576 34.226449 BFGS: 87 15:27:09 -484.972012 34.674851 BFGS: 88 15:27:09 -487.571939 34.435150 BFGS: 89 15:27:09 -490.164669 34.669524 BFGS: 90 15:27:09 -492.715814 34.210846 BFGS: 91 15:27:09 -495.128521 34.079135 BFGS: 92 15:27:09 -497.391568 33.901839 BFGS: 93 15:27:09 -499.668291 32.880569 BFGS: 94 15:27:09 -501.892586 32.677684 BFGS: 95 15:27:09 -504.182066 31.614302 BFGS: 96 15:27:09 -506.440985 31.123295 BFGS: 97 15:27:09 -508.629535 29.837731 BFGS: 98 15:27:09 -510.604613 28.764817 BFGS: 99 15:27:09 -512.721962 27.975927 BFGS: 100 15:27:09 -514.888672 27.506120 BFGS: 101 15:27:09 -516.940222 27.133167 BFGS: 102 15:27:09 -519.103764 26.196008 BFGS: 103 15:27:09 -521.251562 26.021367 BFGS: 104 15:27:10 -523.549954 25.288223 BFGS: 105 15:27:10 -525.929486 24.688095 BFGS: 106 15:27:10 -528.394924 23.869424 BFGS: 107 15:27:10 -530.897687 22.617304 BFGS: 108 15:27:10 -533.337167 21.578828 BFGS: 109 15:27:10 -535.669350 20.235588 BFGS: 110 15:27:10 -537.834243 19.074514 BFGS: 111 15:27:10 -539.872283 18.154740 BFGS: 112 15:27:10 -541.787595 17.214206 BFGS: 113 15:27:10 -543.642127 16.185892 BFGS: 114 15:27:10 -545.430970 15.417787 BFGS: 115 15:27:10 -547.185037 14.519494 BFGS: 116 15:27:10 -548.919817 13.749842 BFGS: 117 15:27:10 -550.631060 13.640327 BFGS: 118 15:27:11 -552.359900 13.625663 BFGS: 119 15:27:11 -554.071000 13.538992 BFGS: 120 15:27:11 -555.803723 13.513090 BFGS: 121 15:27:11 -557.536597 13.473205 BFGS: 122 15:27:11 -559.280773 13.446419 BFGS: 123 15:27:11 -561.030225 13.417173 BFGS: 124 15:27:11 -562.783402 13.615388 BFGS: 125 15:27:11 -564.540279 13.908069 BFGS: 126 15:27:11 -566.295002 14.261231 BFGS: 127 15:27:12 -568.050014 14.539962 BFGS: 128 15:27:12 -569.797828 14.881760 BFGS: 129 15:27:12 -571.541907 15.150169 BFGS: 130 15:27:12 -573.273192 15.479646 BFGS: 131 15:27:12 -574.996956 15.744330 BFGS: 132 15:27:12 -576.698998 16.052227 BFGS: 133 15:27:12 -578.378639 16.304025 BFGS: 134 15:27:12 -580.000572 16.564352 BFGS: 135 15:27:12 -581.563608 16.686441 BFGS: 136 15:27:12 -583.194048 16.966067 BFGS: 137 15:27:12 -584.776677 17.531382 BFGS: 138 15:27:13 -586.308987 18.033760 BFGS: 139 15:27:13 -587.795524 18.372594 BFGS: 140 15:27:13 -589.227322 18.676726 BFGS: 141 15:27:13 -590.618276 18.854502 BFGS: 142 15:27:13 -591.974710 19.025142 BFGS: 143 15:27:13 -593.303455 19.160871 BFGS: 144 15:27:13 -594.618588 19.281817 BFGS: 145 15:27:13 -595.903241 19.406451 BFGS: 146 15:27:13 -597.164884 19.509432 BFGS: 147 15:27:13 -598.615107 19.459311 BFGS: 148 15:27:13 -599.982310 19.457472 BFGS: 149 15:27:14 -601.350467 19.450062 BFGS: 150 15:27:14 -602.718298 19.427465 BFGS: 151 15:27:14 -604.084336 19.382671 BFGS: 152 15:27:14 -605.442118 19.318215 BFGS: 153 15:27:14 -606.793279 19.228745 BFGS: 154 15:27:14 -608.132499 19.124193 BFGS: 155 15:27:14 -609.460157 18.992204 BFGS: 156 15:27:14 -610.775617 18.848941 BFGS: 157 15:27:15 -612.077644 18.694399 BFGS: 158 15:27:15 -613.363361 18.512182 BFGS: 159 15:27:15 -614.638589 18.337343 BFGS: 160 15:27:15 -615.903149 18.133491 BFGS: 161 15:27:15 -617.160335 17.936623 BFGS: 162 15:27:15 -618.412243 17.832198 BFGS: 163 15:27:15 -619.662439 17.680302 BFGS: 164 15:27:15 -620.911517 17.537040 BFGS: 165 15:27:15 -622.160218 17.878778 BFGS: 166 15:27:15 -623.407445 18.218702 BFGS: 167 15:27:16 -624.655052 18.568365 BFGS: 168 15:27:16 -625.900898 18.914687 BFGS: 169 15:27:16 -627.147234 19.268319 BFGS: 170 15:27:16 -628.392698 19.620869 BFGS: 171 15:27:16 -629.637196 19.976507 BFGS: 172 15:27:16 -630.880520 20.326137 BFGS: 173 15:27:16 -632.124310 20.687415 BFGS: 174 15:27:16 -633.366825 21.030340 BFGS: 175 15:27:17 -634.608483 21.390277 BFGS: 176 15:27:17 -635.850072 21.727461 BFGS: 177 15:27:17 -637.087739 22.083896 BFGS: 178 15:27:17 -638.328588 22.423027 BFGS: 179 15:27:17 -639.560648 22.750863 BFGS: 180 15:27:17 -640.797014 23.103130 BFGS: 181 15:27:17 -642.019792 23.396702 BFGS: 182 15:27:17 -643.248148 23.762833 BFGS: 183 15:27:17 -644.460818 24.034051 BFGS: 184 15:27:17 -645.672077 24.370720 BFGS: 185 15:27:17 -646.871048 24.655946 BFGS: 186 15:27:18 -648.061262 24.949522 BFGS: 187 15:27:18 -649.241917 25.237651 BFGS: 188 15:27:18 -650.413821 25.500687 BFGS: 189 15:27:18 -651.580447 25.775448 BFGS: 190 15:27:18 -652.744786 26.019122 BFGS: 191 15:27:18 -653.909961 26.271654 BFGS: 192 15:27:18 -655.077130 26.497326 BFGS: 193 15:27:18 -656.244909 26.713564 BFGS: 194 15:27:18 -657.412772 26.907845 BFGS: 195 15:27:18 -658.577895 27.092196 BFGS: 196 15:27:18 -659.739038 27.259976 BFGS: 197 15:27:18 -660.893408 27.417053 BFGS: 198 15:27:19 -662.042272 27.564951 BFGS: 199 15:27:19 -663.184427 27.701774 BFGS: 200 15:27:19 -664.321523 27.834474 BFGS: 201 15:27:19 -665.452922 27.950040 BFGS: 202 15:27:19 -666.576048 28.052340 BFGS: 203 15:27:19 -667.703897 28.165379 BFGS: 204 15:27:19 -668.814767 28.202196 BFGS: 205 15:27:19 -669.936307 28.295153 BFGS: 206 15:27:19 -671.047101 28.309115 BFGS: 207 15:27:19 -672.159804 28.349742 BFGS: 208 15:27:19 -673.267634 28.331648 BFGS: 209 15:27:19 -674.371175 28.336639 BFGS: 210 15:27:19 -675.469461 28.279148 BFGS: 211 15:27:20 -676.554452 28.778240 BFGS: 212 15:27:20 -677.631897 29.597480 BFGS: 213 15:27:20 -678.690077 30.377832 BFGS: 214 15:27:20 -679.739969 31.090435 BFGS: 215 15:27:20 -680.774065 31.890917 BFGS: 216 15:27:20 -681.803108 32.458897 BFGS: 217 15:27:20 -682.826577 33.304761 BFGS: 218 15:27:20 -683.849472 33.847273 BFGS: 219 15:27:21 -684.871291 34.621893 BFGS: 220 15:27:21 -685.895511 35.213030 BFGS: 221 15:27:21 -686.918953 35.915468 BFGS: 222 15:27:21 -687.945666 36.536709 BFGS: 223 15:27:21 -688.971650 37.212450 BFGS: 224 15:27:21 -690.001423 37.840010 BFGS: 225 15:27:21 -691.030554 38.482652 BFGS: 226 15:27:22 -692.060227 39.123961 BFGS: 227 15:27:22 -693.091850 39.723134 BFGS: 228 15:27:22 -694.116867 40.362734 BFGS: 229 15:27:22 -695.147496 40.899292 BFGS: 230 15:27:22 -696.163173 41.501606 BFGS: 231 15:27:22 -697.185332 41.995693 BFGS: 232 15:27:22 -698.192528 42.497470 BFGS: 233 15:27:22 -699.200396 42.958255 BFGS: 234 15:27:23 -700.203653 43.367874 BFGS: 235 15:27:23 -701.203514 43.748565 BFGS: 236 15:27:23 -702.207168 44.133499 BFGS: 237 15:27:23 -703.206878 44.408182 BFGS: 238 15:27:23 -704.211668 44.762271 BFGS: 239 15:27:23 -705.215032 44.996628 BFGS: 240 15:27:23 -706.219926 45.279001 BFGS: 241 15:27:23 -707.224762 45.481208 BFGS: 242 15:27:23 -708.229174 45.706477 BFGS: 243 15:27:23 -709.232791 45.866746 BFGS: 244 15:27:23 -710.233947 46.057679 BFGS: 245 15:27:23 -711.234027 46.163584 BFGS: 246 15:27:24 -712.231220 46.331647 BFGS: 247 15:27:24 -713.228043 46.394005 BFGS: 248 15:27:24 -714.220969 46.518210 BFGS: 249 15:27:24 -715.213370 46.581547 BFGS: 250 15:27:24 -716.202774 46.649061 BFGS: 251 15:27:24 -717.190918 46.719882 BFGS: 252 15:27:25 -718.175361 46.744541 BFGS: 253 15:27:25 -719.178939 46.846487 BFGS: 254 15:27:25 -720.192633 46.843350 BFGS: 255 15:27:25 -721.196902 46.889079 BFGS: 256 15:27:25 -722.209632 46.974981 BFGS: 257 15:27:25 -723.223637 47.020325 BFGS: 258 15:27:25 -724.240215 47.087821 BFGS: 259 15:27:25 -725.258936 47.176354 BFGS: 260 15:27:25 -726.279833 47.245166 BFGS: 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912 15:28:46 -1458.622616 4.651305 BFGS: 913 15:28:46 -1458.793769 5.298040 BFGS: 914 15:28:46 -1458.977058 5.768016 BFGS: 915 15:28:46 -1459.189693 5.960329 BFGS: 916 15:28:46 -1459.405009 6.664342 BFGS: 917 15:28:46 -1459.672712 7.435338 BFGS: 918 15:28:46 -1459.943682 7.615764 BFGS: 919 15:28:46 -1460.209622 7.627737 BFGS: 920 15:28:47 -1460.571011 7.500402 BFGS: 921 15:28:47 -1460.940519 7.706632 BFGS: 922 15:28:47 -1461.343434 8.061421 BFGS: 923 15:28:47 -1461.778581 8.330041 BFGS: 924 15:28:47 -1462.214024 8.744018 BFGS: 925 15:28:47 -1462.698554 8.907743 BFGS: 926 15:28:47 -1463.125620 9.318734 BFGS: 927 15:28:47 -1463.589254 9.351676 BFGS: 928 15:28:47 -1464.022936 9.654910 BFGS: 929 15:28:47 -1464.551683 9.757806 BFGS: 930 15:28:47 -1465.047854 9.860492 BFGS: 931 15:28:48 -1465.534247 9.842906 BFGS: 932 15:28:48 -1466.051306 9.756101 BFGS: 933 15:28:48 -1466.545254 9.606828 BFGS: 934 15:28:48 -1467.050064 9.399926 BFGS: 935 15:28:48 -1467.492669 9.187461 BFGS: 936 15:28:48 -1468.008129 9.105561 BFGS: 937 15:28:48 -1468.446117 9.221036 BFGS: 938 15:28:48 -1468.927494 9.224396 BFGS: 939 15:28:48 -1469.347805 9.278171 BFGS: 940 15:28:48 -1469.799889 9.504518 BFGS: 941 15:28:49 -1470.206385 9.691395 BFGS: 942 15:28:49 -1470.633071 9.891249 BFGS: 943 15:28:49 -1471.028871 10.063628 BFGS: 944 15:28:49 -1471.428290 10.230148 BFGS: 945 15:28:49 -1471.812295 10.379830 BFGS: 946 15:28:49 -1472.184104 10.503189 BFGS: 947 15:28:49 -1472.552253 10.621571 BFGS: 948 15:28:49 -1472.875435 10.682444 BFGS: 949 15:28:49 -1473.231504 10.778635 BFGS: 950 15:28:49 -1473.513010 10.774821 BFGS: 951 15:28:49 -1473.842154 10.823399 BFGS: 952 15:28:50 -1474.117087 10.787496 BFGS: 953 15:28:50 -1474.405443 10.773718 BFGS: 954 15:28:50 -1474.679787 10.707409 BFGS: 955 15:28:50 -1474.949203 10.655442 BFGS: 956 15:28:50 -1475.223310 10.555073 BFGS: 957 15:28:50 -1475.482534 10.502306 BFGS: 958 15:28:50 -1475.756122 10.764282 BFGS: 959 15:28:50 -1476.011774 10.904541 BFGS: 960 15:28:50 -1476.280054 11.120468 BFGS: 961 15:28:50 -1476.539189 11.226451 BFGS: 962 15:28:50 -1476.800729 11.387015 BFGS: 963 15:28:51 -1477.066414 11.453256 BFGS: 964 15:28:51 -1477.320681 11.564847 BFGS: 965 15:28:51 -1477.592765 11.587356 BFGS: 966 15:28:51 -1477.842700 11.650722 BFGS: 967 15:28:51 -1478.116939 11.631258 BFGS: 968 15:28:51 -1478.367795 11.642564 BFGS: 969 15:28:51 -1478.637639 11.586881 BFGS: 970 15:28:51 -1478.892752 11.537951 BFGS: 971 15:28:51 -1479.159793 11.442426 BFGS: 972 15:28:52 -1479.418908 11.334898 BFGS: 973 15:28:52 -1479.680767 11.207871 BFGS: 974 15:28:52 -1479.946460 11.023442 BFGS: 975 15:28:52 -1480.198204 10.893369 BFGS: 976 15:28:52 -1480.468978 10.953315 BFGS: 977 15:28:52 -1480.709121 11.038449 BFGS: 978 15:28:52 -1480.977029 11.126384 BFGS: 979 15:28:52 -1481.210634 11.181111 BFGS: 980 15:28:52 -1481.461680 11.216583 BFGS: 981 15:28:53 -1481.685848 11.237442 BFGS: 982 15:28:53 -1481.920567 11.218712 BFGS: 983 15:28:53 -1482.137708 11.201346 BFGS: 984 15:28:53 -1482.364190 11.133394 BFGS: 985 15:28:53 -1482.578777 11.074735 BFGS: 986 15:28:53 -1482.801345 10.957251 BFGS: 987 15:28:53 -1483.018789 10.851229 BFGS: 988 15:28:53 -1483.246063 10.679129 BFGS: 989 15:28:53 -1483.474652 10.523824 BFGS: 990 15:28:53 -1483.717962 10.285697 BFGS: 991 15:28:54 -1483.966153 10.446752 BFGS: 992 15:28:54 -1484.228886 10.801931 BFGS: 993 15:28:54 -1484.502641 11.189683 BFGS: 994 15:28:54 -1484.782765 11.550818 BFGS: 995 15:28:54 -1485.080669 11.950110 BFGS: 996 15:28:54 -1485.392294 12.305061 BFGS: 997 15:28:54 -1485.723339 12.687845 BFGS: 998 15:28:54 -1486.081772 13.023116 BFGS: 999 15:28:54 -1486.456220 13.348335 BFGS: 1000 15:28:54 -1486.880950 13.633355 BFGS: 1001 15:28:55 -1487.304278 13.799916 BFGS: 1002 15:28:55 -1487.680287 13.798575 BFGS: 1003 15:28:55 -1487.954403 13.544143 BFGS: 1004 15:28:55 -1488.183491 13.144009 BFGS: 1005 15:28:55 -1488.404194 12.591822 BFGS: 1006 15:28:55 -1488.601691 11.829078 BFGS: 1007 15:28:55 -1488.793477 10.904248 BFGS: 1008 15:28:55 -1488.958168 9.485533 BFGS: 1009 15:28:55 -1489.104346 9.012408 BFGS: 1010 15:28:55 -1489.431449 9.564751 BFGS: 1011 15:28:55 -1489.673404 9.749385 BFGS: 1012 15:28:56 -1489.887423 9.728586 BFGS: 1013 15:28:56 -1490.085898 9.563866 BFGS: 1014 15:28:56 -1490.272251 9.290982 BFGS: 1015 15:28:56 -1490.446944 8.927894 BFGS: 1016 15:28:56 -1490.615671 8.476470 BFGS: 1017 15:28:56 -1490.776169 7.965910 BFGS: 1018 15:28:56 -1490.935835 7.506532 BFGS: 1019 15:28:56 -1491.089500 7.357453 BFGS: 1020 15:28:56 -1491.244341 7.189161 BFGS: 1021 15:28:57 -1491.393494 6.944841 BFGS: 1022 15:28:57 -1491.543952 6.675667 BFGS: 1023 15:28:57 -1491.684919 6.283533 BFGS: 1024 15:28:57 -1491.826748 5.837985 BFGS: 1025 15:28:57 -1491.944406 5.618306 BFGS: 1026 15:28:57 -1492.012696 5.361680 BFGS: 1027 15:28:57 -1492.105462 5.336086 BFGS: 1028 15:28:57 -1492.162583 5.416338 BFGS: 1029 15:28:57 -1492.210951 5.293092 BFGS: 1030 15:28:58 -1492.251201 5.285015 BFGS: 1031 15:28:58 -1492.310653 5.126004 BFGS: 1032 15:28:58 -1492.355404 5.202017 BFGS: 1033 15:28:58 -1492.391066 5.156305 BFGS: 1034 15:28:58 -1492.432928 5.015776 BFGS: 1035 15:28:58 -1492.508026 4.835342 BFGS: 1036 15:28:58 -1492.614606 4.630570 BFGS: 1037 15:28:58 -1492.689565 4.434557 BFGS: 1038 15:28:58 -1492.747374 4.469750 BFGS: 1039 15:28:58 -1492.803576 4.410981 BFGS: 1040 15:28:59 -1492.856681 4.470834 BFGS: 1041 15:28:59 -1492.910353 4.473792 BFGS: 1042 15:28:59 -1492.961813 4.524273 BFGS: 1043 15:28:59 -1493.011258 4.590325 BFGS: 1044 15:28:59 -1493.059218 4.730986 BFGS: 1045 15:28:59 -1493.107210 4.815929 BFGS: 1046 15:28:59 -1493.155228 4.843726 BFGS: 1047 15:28:59 -1493.203875 4.816934 BFGS: 1048 15:28:59 -1493.253214 4.731209 BFGS: 1049 15:28:59 -1493.303485 4.730382 BFGS: 1050 15:29:00 -1493.354795 4.747277 BFGS: 1051 15:29:00 -1493.407548 4.757038 BFGS: 1052 15:29:00 -1493.462342 4.750578 BFGS: 1053 15:29:00 -1493.520652 4.697461 BFGS: 1054 15:29:00 -1493.574144 4.571792 BFGS: 1055 15:29:00 -1493.622999 4.356864 BFGS: 1056 15:29:00 -1493.684070 4.003491 BFGS: 1057 15:29:00 -1493.728829 3.751690 BFGS: 1058 15:29:00 -1493.774892 3.583571 BFGS: 1059 15:29:00 -1493.828193 3.633390 BFGS: 1060 15:29:01 -1493.879432 3.808028 BFGS: 1061 15:29:01 -1493.925367 3.911403 BFGS: 1062 15:29:01 -1493.973861 4.017308 BFGS: 1063 15:29:01 -1494.027493 4.077648 BFGS: 1064 15:29:01 -1494.086596 4.116190 BFGS: 1065 15:29:01 -1494.135546 4.046967 BFGS: 1066 15:29:01 -1494.182471 3.920769 BFGS: 1067 15:29:01 -1494.225207 3.781566 BFGS: 1068 15:29:01 -1494.273199 3.621871 BFGS: 1069 15:29:01 -1494.328283 3.498828 BFGS: 1070 15:29:02 -1494.393321 3.384624 BFGS: 1071 15:29:02 -1494.466779 3.414231 BFGS: 1072 15:29:02 -1494.517972 3.442414 BFGS: 1073 15:29:02 -1494.568514 3.498952 BFGS: 1074 15:29:02 -1494.620253 3.543984 BFGS: 1075 15:29:02 -1494.676078 3.587080 BFGS: 1076 15:29:02 -1494.736580 3.614889 BFGS: 1077 15:29:02 -1494.802129 3.626632 BFGS: 1078 15:29:02 -1494.864373 3.618072 BFGS: 1079 15:29:02 -1494.920982 3.588754 BFGS: 1080 15:29:02 -1494.974355 3.542777 BFGS: 1081 15:29:03 -1495.025652 3.478740 BFGS: 1082 15:29:03 -1495.075678 3.399774 BFGS: 1083 15:29:03 -1495.124563 3.299603 BFGS: 1084 15:29:03 -1495.173069 3.187210 BFGS: 1085 15:29:03 -1495.221433 3.053658 BFGS: 1086 15:29:03 -1495.271707 3.025202 BFGS: 1087 15:29:03 -1495.330504 3.017961 BFGS: 1088 15:29:03 -1495.410306 2.899365 BFGS: 1089 15:29:03 -1495.511228 2.653371 BFGS: 1090 15:29:04 -1495.619463 2.389280 BFGS: 1091 15:29:04 -1495.684012 2.277080 BFGS: 1092 15:29:04 -1495.734484 2.223759 BFGS: 1093 15:29:04 -1495.775812 2.207120 BFGS: 1094 15:29:04 -1495.812554 2.282045 BFGS: 1095 15:29:04 -1495.840415 2.553408 BFGS: 1096 15:29:04 -1495.864329 2.746829 BFGS: 1097 15:29:04 -1495.888291 2.912526 BFGS: 1098 15:29:04 -1495.913302 3.020242 BFGS: 1099 15:29:04 -1495.938841 3.102634 BFGS: 1100 15:29:05 -1495.964433 3.139721 BFGS: 1101 15:29:05 -1495.989614 3.153389 BFGS: 1102 15:29:05 -1496.014417 3.135597 BFGS: 1103 15:29:05 -1496.038802 3.097959 BFGS: 1104 15:29:05 -1496.063112 3.041281 BFGS: 1105 15:29:05 -1496.087333 2.972841 BFGS: 1106 15:29:05 -1496.112149 2.892811 BFGS: 1107 15:29:05 -1496.137397 2.808530 BFGS: 1108 15:29:06 -1496.163751 2.721294 BFGS: 1109 15:29:06 -1496.191108 2.630617 BFGS: 1110 15:29:06 -1496.219338 2.542425 BFGS: 1111 15:29:06 -1496.248096 2.453031 BFGS: 1112 15:29:06 -1496.277059 2.367173 BFGS: 1113 15:29:06 -1496.304970 2.282161 BFGS: 1114 15:29:06 -1496.321434 2.267118 BFGS: 1115 15:29:06 -1496.343356 2.305756 BFGS: 1116 15:29:06 -1496.355886 2.372632 BFGS: 1117 15:29:06 -1496.367471 2.458089 BFGS: 1118 15:29:06 -1496.377545 2.514927 BFGS: 1119 15:29:07 -1496.387193 2.549357 BFGS: 1120 15:29:07 -1496.395091 2.539356 BFGS: 1121 15:29:07 -1496.404418 2.512585 BFGS: 1122 15:29:07 -1496.417191 2.431279 BFGS: 1123 15:29:07 -1496.430390 2.337934 BFGS: 1124 15:29:07 -1496.443736 2.233258 BFGS: 1125 15:29:07 -1496.455483 2.141180 BFGS: 1126 15:29:07 -1496.460507 2.142348 BFGS: 1127 15:29:07 -1496.465672 2.158741 BFGS: 1128 15:29:07 -1496.470369 2.181783 BFGS: 1129 15:29:07 -1496.476209 2.187494 BFGS: 1130 15:29:07 -1496.483926 2.153439 BFGS: 1131 15:29:08 -1496.496482 2.149777 BFGS: 1132 15:29:08 -1496.511174 2.185384 BFGS: 1133 15:29:08 -1496.526503 2.183115 BFGS: 1134 15:29:08 -1496.542834 2.166450 BFGS: 1135 15:29:08 -1496.559582 2.120468 BFGS: 1136 15:29:08 -1496.576237 2.059217 BFGS: 1137 15:29:08 -1496.592311 1.973342 BFGS: 1138 15:29:08 -1496.607273 1.875519 BFGS: 1139 15:29:08 -1496.620665 1.760586 BFGS: 1140 15:29:09 -1496.632241 1.634246 BFGS: 1141 15:29:09 -1496.641761 1.490962 BFGS: 1142 15:29:09 -1496.649204 1.335985 BFGS: 1143 15:29:09 -1496.653695 1.234290 BFGS: 1144 15:29:09 -1496.658970 1.289096 BFGS: 1145 15:29:09 -1496.662397 1.305279 BFGS: 1146 15:29:09 -1496.664070 1.247407 BFGS: 1147 15:29:09 -1496.665142 1.199853 BFGS: 1148 15:29:09 -1496.666191 1.237363 BFGS: 1149 15:29:09 -1496.667219 1.242698 BFGS: 1150 15:29:10 -1496.668257 1.235263 BFGS: 1151 15:29:10 -1496.669643 1.209842 BFGS: 1152 15:29:10 -1496.672147 1.183892 BFGS: 1153 15:29:10 -1496.676721 1.227854 BFGS: 1154 15:29:10 -1496.683543 1.268758 BFGS: 1155 15:29:10 -1496.691499 1.252213 BFGS: 1156 15:29:10 -1496.700552 1.213986 BFGS: 1157 15:29:10 -1496.710174 1.148815 BFGS: 1158 15:29:10 -1496.720116 1.084789 BFGS: 1159 15:29:10 -1496.730005 1.049821 BFGS: 1160 15:29:11 -1496.739708 1.008550 BFGS: 1161 15:29:11 -1496.748973 0.959501 BFGS: 1162 15:29:11 -1496.757633 0.905407 BFGS: 1163 15:29:11 -1496.765522 0.845724 BFGS: 1164 15:29:11 -1496.772496 0.782044 BFGS: 1165 15:29:11 -1496.778412 0.714305 BFGS: 1166 15:29:11 -1496.783138 0.643560 BFGS: 1167 15:29:11 -1496.786513 0.569513 BFGS: 1168 15:29:11 -1496.788467 0.494368 BFGS: 1169 15:29:11 -1496.788891 0.448734 BFGS: 1170 15:29:11 -1496.789029 0.437228 BFGS: 1171 15:29:12 -1496.789226 0.418579 BFGS: 1172 15:29:12 -1496.789312 0.419494 BFGS: 1173 15:29:12 -1496.789470 0.419064 BFGS: 1174 15:29:12 -1496.789775 0.420912 BFGS: 1175 15:29:12 -1496.790507 0.415247 BFGS: 1176 15:29:12 -1496.791989 0.391552 BFGS: 1177 15:29:12 -1496.794584 0.337352 BFGS: 1178 15:29:12 -1496.796964 0.277583 BFGS: 1179 15:29:12 -1496.799089 0.229493 BFGS: 1180 15:29:12 -1496.801042 0.189403 BFGS: 1181 15:29:12 -1496.802704 0.155416 BFGS: 1182 15:29:13 -1496.803832 0.121866 BFGS: 1183 15:29:13 -1496.804089 0.123470 BFGS: 1184 15:29:13 -1496.804233 0.130281 BFGS: 1185 15:29:13 -1496.804267 0.138651 BFGS: 1186 15:29:13 -1496.804278 0.139689 BFGS: 1187 15:29:13 -1496.804283 0.141922 BFGS: 1188 15:29:13 -1496.804286 0.140491 BFGS: 1189 15:29:13 -1496.804290 0.139734 BFGS: 1190 15:29:13 -1496.804298 0.137122 BFGS: 1191 15:29:13 -1496.804312 0.133309 BFGS: 1192 15:29:13 -1496.804344 0.126185 BFGS: 1193 15:29:14 -1496.804408 0.116528 BFGS: 1194 15:29:14 -1496.804529 0.104195 BFGS: 1195 15:29:14 -1496.804740 0.097070 BFGS: 1196 15:29:14 -1496.805057 0.104739 BFGS: 1197 15:29:14 -1496.805421 0.084924 BFGS: 1198 15:29:14 -1496.805675 0.057172 BFGS: 1199 15:29:14 -1496.805771 0.032080 BFGS: 1200 15:29:14 -1496.805797 0.022656 BFGS: 1201 15:29:15 -1496.805803 0.020780 BFGS: 1202 15:29:15 -1496.805805 0.018779 BFGS: 1203 15:29:15 -1496.805806 0.018262 BFGS: 1204 15:29:15 -1496.805807 0.018250 BFGS: 1205 15:29:15 -1496.805807 0.018545 BFGS: 1206 15:29:15 -1496.805807 0.018533 BFGS: 1207 15:29:15 -1496.805807 0.018369 BFGS: 1208 15:29:15 -1496.805807 0.017824 BFGS: 1209 15:29:15 -1496.805807 0.016887 BFGS: 1210 15:29:15 -1496.805808 0.015712 BFGS: 1211 15:29:16 -1496.805810 0.016970 BFGS: 1212 15:29:16 -1496.805813 0.019049 BFGS: 1213 15:29:16 -1496.805818 0.019047 BFGS: 1214 15:29:16 -1496.805825 0.014351 BFGS: 1215 15:29:16 -1496.805829 0.006604 BFGS: 1216 15:29:16 -1496.805831 0.002407 BFGS: 1217 15:29:16 -1496.805831 0.001299 BFGS: 1218 15:29:16 -1496.805831 0.000549 BFGS: 1219 15:29:16 -1496.805831 0.000146 BFGS: 1220 15:29:16 -1496.805831 0.000085 BFGS: 1221 15:29:17 -1496.805831 0.000052 BFGS: 1222 15:29:17 -1496.805831 0.000018 BFGS: 1223 15:29:17 -1496.805831 0.000006 BFGS: 1224 15:29:17 -1496.805831 0.000003 BFGS: 1225 15:29:17 -1496.805831 0.000002 BFGS: 1226 15:29:17 -1496.805831 0.000001 BFGS: 1227 15:29:17 -1496.805831 0.000000 BFGS: 1228 15:29:17 -1496.805831 0.000000 BFGS: 1229 15:29:18 -1496.805831 0.000000 BFGS: 1230 15:29:18 -1496.805831 0.000000 BFGS: 1231 15:29:18 -1496.805831 0.000000 BFGS: 1232 15:29:18 -1496.805831 0.000000 BFGS: 1233 15:29:18 -1496.805831 0.000000 BFGS: 1234 15:29:18 -1496.805831 0.000000 BFGS: 1235 15:29:18 -1496.805831 0.000000 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 15:29:20 -272.008139 26.370325 BFGS: 1 15:29:20 -298.417753 16.959800 BFGS: 2 15:29:21 -309.794168 30.879349 BFGS: 3 15:29:21 -322.353905 18.089817 BFGS: 4 15:29:21 -327.790227 13.243570 BFGS: 5 15:29:21 -332.976609 11.615695 BFGS: 6 15:29:21 -337.321587 8.315847 BFGS: 7 15:29:21 -340.944210 4.743270 BFGS: 8 15:29:21 -344.414950 4.181646 BFGS: 9 15:29:21 -348.050466 5.077155 BFGS: 10 15:29:21 -351.730512 5.902145 BFGS: 11 15:29:21 -355.425496 6.665322 BFGS: 12 15:29:22 -358.773370 7.330159 BFGS: 13 15:29:22 -361.910126 7.925722 BFGS: 14 15:29:22 -364.890479 8.457488 BFGS: 15 15:29:22 -367.856060 8.957166 BFGS: 16 15:29:22 -370.832534 9.444577 BFGS: 17 15:29:22 -373.832682 9.946726 BFGS: 18 15:29:22 -376.787187 11.360426 BFGS: 19 15:29:22 -379.734034 14.735775 BFGS: 20 15:29:22 -381.540928 22.255129 BFGS: 21 15:29:22 -383.724152 21.989855 BFGS: 22 15:29:22 -385.682806 21.799057 BFGS: 23 15:29:22 -388.378106 24.902900 BFGS: 24 15:29:22 -391.084251 28.584369 BFGS: 25 15:29:22 -393.752548 32.752209 BFGS: 26 15:29:22 -396.357179 36.481408 BFGS: 27 15:29:22 -398.785499 41.812148 BFGS: 28 15:29:22 -401.076581 50.473284 BFGS: 29 15:29:22 -403.127011 63.981272 BFGS: 30 15:29:22 -405.213628 78.299780 BFGS: 31 15:29:22 -407.400605 87.902364 BFGS: 32 15:29:22 -409.485897 94.283219 BFGS: 33 15:29:22 -411.297893 110.245976 BFGS: 34 15:29:22 -412.568328 96.684001 BFGS: 35 15:29:22 -414.160763 93.675984 BFGS: 36 15:29:22 -415.939147 94.657762 BFGS: 37 15:29:22 -417.729200 88.625453 BFGS: 38 15:29:22 -420.149588 88.936404 BFGS: 39 15:29:22 -425.199112 89.238921 BFGS: 40 15:29:22 -430.231606 84.843411 BFGS: 41 15:29:22 -436.012953 71.257302 BFGS: 42 15:29:22 -441.447904 70.167022 BFGS: 43 15:29:23 -446.607141 67.614205 BFGS: 44 15:29:23 -452.227356 59.220183 BFGS: 45 15:29:23 -462.147915 50.542574 BFGS: 46 15:29:23 -470.734463 45.444242 BFGS: 47 15:29:23 -478.339923 40.850985 BFGS: 48 15:29:23 -484.856992 39.301404 BFGS: 49 15:29:23 -491.374313 35.395493 BFGS: 50 15:29:23 -497.327858 32.406626 BFGS: 51 15:29:23 -502.089220 29.855003 BFGS: 52 15:29:23 -505.982519 26.710165 BFGS: 53 15:29:23 -509.771387 23.379503 BFGS: 54 15:29:23 -514.601147 27.323427 BFGS: 55 15:29:24 -519.577662 30.078676 BFGS: 56 15:29:24 -523.492599 32.021656 BFGS: 57 15:29:24 -527.456730 32.358759 BFGS: 58 15:29:24 -530.929296 28.321557 BFGS: 59 15:29:24 -533.958247 26.389172 BFGS: 60 15:29:24 -537.095404 21.495370 BFGS: 61 15:29:24 -540.279744 19.684886 BFGS: 62 15:29:24 -543.532830 17.587929 BFGS: 63 15:29:24 -546.800637 15.388348 BFGS: 64 15:29:24 -550.025369 15.505755 BFGS: 65 15:29:24 -553.062673 17.829889 BFGS: 66 15:29:24 -555.798427 19.970043 BFGS: 67 15:29:24 -558.388833 21.020268 BFGS: 68 15:29:24 -560.386496 22.800835 BFGS: 69 15:29:24 -562.273649 25.125945 BFGS: 70 15:29:24 -564.127332 29.287373 BFGS: 71 15:29:24 -565.958982 33.661242 BFGS: 72 15:29:24 -567.933519 37.179462 BFGS: 73 15:29:24 -570.706284 40.677773 BFGS: 74 15:29:24 -573.258561 40.665523 BFGS: 75 15:29:24 -575.674419 44.517824 BFGS: 76 15:29:24 -577.952265 43.970394 BFGS: 77 15:29:24 -580.221701 43.555246 BFGS: 78 15:29:24 -582.481140 42.343693 BFGS: 79 15:29:24 -584.758105 40.221816 BFGS: 80 15:29:24 -587.078143 37.287073 BFGS: 81 15:29:24 -589.461729 33.711480 BFGS: 82 15:29:24 -591.742800 29.242803 BFGS: 83 15:29:25 -593.800914 25.793399 BFGS: 84 15:29:25 -595.809842 25.705520 BFGS: 85 15:29:25 -597.744081 23.668883 BFGS: 86 15:29:25 -599.748034 23.411438 BFGS: 87 15:29:25 -601.658232 22.438303 BFGS: 88 15:29:25 -603.686203 21.901044 BFGS: 89 15:29:25 -605.705123 21.301610 BFGS: 90 15:29:25 -607.824801 20.457777 BFGS: 91 15:29:25 -610.004307 19.899674 BFGS: 92 15:29:25 -612.247818 19.425599 BFGS: 93 15:29:25 -614.532212 19.765122 BFGS: 94 15:29:25 -616.866681 19.786241 BFGS: 95 15:29:25 -619.225402 19.388089 BFGS: 96 15:29:25 -621.643229 18.167057 BFGS: 97 15:29:25 -624.084212 16.682049 BFGS: 98 15:29:26 -626.758249 17.759479 BFGS: 99 15:29:26 -629.265871 16.336124 BFGS: 100 15:29:26 -631.539470 15.673346 BFGS: 101 15:29:26 -633.780912 15.159448 BFGS: 102 15:29:26 -635.977760 14.137584 BFGS: 103 15:29:26 -638.353866 13.266257 BFGS: 104 15:29:26 -640.899676 15.510319 BFGS: 105 15:29:26 -643.494736 19.146134 BFGS: 106 15:29:26 -646.060637 20.105568 BFGS: 107 15:29:26 -648.702710 23.477238 BFGS: 108 15:29:26 -651.186810 24.270261 BFGS: 109 15:29:26 -653.489453 25.181735 BFGS: 110 15:29:26 -655.731213 26.508438 BFGS: 111 15:29:26 -657.857920 27.078596 BFGS: 112 15:29:26 -659.973534 27.956826 BFGS: 113 15:29:26 -662.054886 28.433092 BFGS: 114 15:29:26 -664.133194 28.511111 BFGS: 115 15:29:26 -666.185217 28.632016 BFGS: 116 15:29:26 -668.132187 28.092957 BFGS: 117 15:29:27 -670.129603 27.700170 BFGS: 118 15:29:27 -672.221420 27.204511 BFGS: 119 15:29:27 -674.481175 26.457288 BFGS: 120 15:29:27 -676.599799 26.125473 BFGS: 121 15:29:27 -678.895485 26.062242 BFGS: 122 15:29:27 -681.310681 25.143203 BFGS: 123 15:29:27 -683.748371 25.169222 BFGS: 124 15:29:27 -686.224804 23.412696 BFGS: 125 15:29:27 -688.556793 23.498235 BFGS: 126 15:29:27 -690.850128 21.888864 BFGS: 127 15:29:27 -693.107162 21.943417 BFGS: 128 15:29:27 -695.280927 21.671356 BFGS: 129 15:29:27 -697.279509 21.257101 BFGS: 130 15:29:27 -699.140388 21.590445 BFGS: 131 15:29:27 -700.913428 21.076049 BFGS: 132 15:29:27 -702.662920 21.468994 BFGS: 133 15:29:27 -704.389259 22.622590 BFGS: 134 15:29:27 -706.310439 22.554278 BFGS: 135 15:29:27 -708.564951 25.337894 BFGS: 136 15:29:28 -710.918828 21.732773 BFGS: 137 15:29:28 -713.030245 22.093899 BFGS: 138 15:29:28 -714.894030 21.005241 BFGS: 139 15:29:28 -716.708013 20.469931 BFGS: 140 15:29:28 -718.463072 20.001533 BFGS: 141 15:29:28 -720.216223 20.408146 BFGS: 142 15:29:28 -721.979835 20.910066 BFGS: 143 15:29:28 -723.749065 21.321606 BFGS: 144 15:29:28 -725.521983 21.797160 BFGS: 145 15:29:28 -727.299990 22.236512 BFGS: 146 15:29:28 -729.085954 22.761532 BFGS: 147 15:29:28 -730.865949 24.428302 BFGS: 148 15:29:28 -732.625341 25.869511 BFGS: 149 15:29:28 -734.314870 27.006239 BFGS: 150 15:29:28 -735.944077 27.638357 BFGS: 151 15:29:28 -737.458215 27.764857 BFGS: 152 15:29:28 -738.998548 27.657630 BFGS: 153 15:29:28 -740.461174 27.442951 BFGS: 154 15:29:28 -741.971637 27.383407 BFGS: 155 15:29:28 -743.392514 27.415199 BFGS: 156 15:29:28 -744.793745 27.409155 BFGS: 157 15:29:28 -746.165010 27.171376 BFGS: 158 15:29:29 -747.609164 26.254661 BFGS: 159 15:29:29 -749.382973 24.566848 BFGS: 160 15:29:29 -751.211822 23.253821 BFGS: 161 15:29:29 -753.061622 22.699017 BFGS: 162 15:29:29 -754.785854 21.866468 BFGS: 163 15:29:29 -756.407487 21.775597 BFGS: 164 15:29:29 -757.865396 21.187884 BFGS: 165 15:29:29 -759.295399 21.288577 BFGS: 166 15:29:29 -760.642254 20.618601 BFGS: 167 15:29:29 -762.053137 20.512651 BFGS: 168 15:29:29 -763.461283 20.056172 BFGS: 169 15:29:29 -764.934057 19.967115 BFGS: 170 15:29:29 -766.420772 20.189353 BFGS: 171 15:29:29 -767.935681 20.499516 BFGS: 172 15:29:29 -769.417834 20.773258 BFGS: 173 15:29:29 -770.861452 20.946018 BFGS: 174 15:29:29 -772.258493 21.253981 BFGS: 175 15:29:29 -773.617341 21.109448 BFGS: 176 15:29:29 -774.928633 21.476301 BFGS: 177 15:29:30 -776.184849 21.209621 BFGS: 178 15:29:30 -777.383935 21.546895 BFGS: 179 15:29:30 -778.537181 21.325051 BFGS: 180 15:29:30 -779.604394 21.569098 BFGS: 181 15:29:30 -780.650733 21.478760 BFGS: 182 15:29:30 -781.585099 21.415827 BFGS: 183 15:29:30 -782.499102 21.456862 BFGS: 184 15:29:30 -783.309654 21.103879 BFGS: 185 15:29:30 -784.101703 21.202523 BFGS: 186 15:29:30 -784.837180 20.878108 BFGS: 187 15:29:30 -785.547130 20.877897 BFGS: 188 15:29:30 -786.240745 20.700723 BFGS: 189 15:29:30 -786.914242 20.770062 BFGS: 190 15:29:30 -787.582190 20.678607 BFGS: 191 15:29:31 -788.236337 20.849625 BFGS: 192 15:29:31 -788.885921 20.848158 BFGS: 193 15:29:31 -789.525704 21.064901 BFGS: 194 15:29:31 -790.158710 21.175768 BFGS: 195 15:29:31 -790.784065 21.376668 BFGS: 196 15:29:31 -791.400235 21.587608 BFGS: 197 15:29:31 -792.009161 21.762750 BFGS: 198 15:29:31 -792.608437 22.011958 BFGS: 199 15:29:31 -793.199157 22.185395 BFGS: 200 15:29:31 -793.781030 22.422552 BFGS: 201 15:29:32 -794.352912 22.595397 BFGS: 202 15:29:32 -794.917405 22.798572 BFGS: 203 15:29:32 -795.471633 22.968061 BFGS: 204 15:29:32 -796.019614 23.129107 BFGS: 205 15:29:32 -796.558513 23.288870 BFGS: 206 15:29:32 -797.091714 23.423325 BFGS: 207 15:29:32 -797.618750 23.559200 BFGS: 208 15:29:32 -798.140401 23.680878 BFGS: 209 15:29:32 -798.658661 23.788916 BFGS: 210 15:29:32 -799.171687 23.906463 BFGS: 211 15:29:33 -799.683956 23.988440 BFGS: 212 15:29:33 -800.191559 24.095374 BFGS: 213 15:29:33 -800.699792 24.169682 BFGS: 214 15:29:33 -801.204889 24.255778 BFGS: 215 15:29:33 -801.710287 24.325681 BFGS: 216 15:29:33 -802.214644 24.398771 BFGS: 217 15:29:33 -802.719146 24.461067 BFGS: 218 15:29:33 -803.222594 24.523777 BFGS: 219 15:29:34 -803.725903 24.575610 BFGS: 220 15:29:34 -804.228638 24.628457 BFGS: 221 15:29:34 -804.730477 24.672264 BFGS: 222 15:29:34 -805.230470 24.717476 BFGS: 223 15:29:34 -805.729464 24.751835 BFGS: 224 15:29:34 -806.225373 24.791827 BFGS: 225 15:29:34 -806.720196 24.814680 BFGS: 226 15:29:34 -807.209465 24.851671 BFGS: 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-1355.297719 19.312596 BFGS: 1629 15:31:57 -1355.613988 19.273375 BFGS: 1630 15:31:57 -1355.931879 19.232199 BFGS: 1631 15:31:57 -1356.251029 19.192239 BFGS: 1632 15:31:57 -1356.569892 19.151579 BFGS: 1633 15:31:57 -1356.890827 19.110916 BFGS: 1634 15:31:58 -1357.211053 19.070593 BFGS: 1635 15:31:58 -1357.533779 19.030165 BFGS: 1636 15:31:58 -1357.855935 18.989396 BFGS: 1637 15:31:58 -1358.180291 18.951827 BFGS: 1638 15:31:58 -1358.502613 18.913352 BFGS: 1639 15:31:59 -1358.827381 18.878716 BFGS: 1640 15:31:59 -1359.151428 18.842316 BFGS: 1641 15:31:59 -1359.477629 18.807855 BFGS: 1642 15:31:59 -1359.803483 18.773360 BFGS: 1643 15:31:59 -1360.131499 18.742498 BFGS: 1644 15:32:00 -1360.458576 18.711217 BFGS: 1645 15:32:00 -1360.787703 18.680752 BFGS: 1646 15:32:00 -1361.117012 18.651287 BFGS: 1647 15:32:00 -1361.449582 18.622691 BFGS: 1648 15:32:01 -1361.780999 18.593779 BFGS: 1649 15:32:01 -1362.114705 18.566835 BFGS: 1650 15:32:01 -1362.450185 18.539630 BFGS: 1651 15:32:01 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-1393.820862 21.839067 BFGS: 1744 15:32:21 -1394.227354 21.698165 BFGS: 1745 15:32:22 -1394.635999 21.549568 BFGS: 1746 15:32:22 -1395.051642 21.392060 BFGS: 1747 15:32:22 -1395.468926 21.226512 BFGS: 1748 15:32:22 -1395.894800 21.046508 BFGS: 1749 15:32:23 -1396.323623 20.862078 BFGS: 1750 15:32:23 -1396.761567 20.659236 BFGS: 1751 15:32:23 -1397.201944 20.451770 BFGS: 1752 15:32:23 -1397.654090 20.225188 BFGS: 1753 15:32:23 -1398.106491 19.995353 BFGS: 1754 15:32:24 -1398.573542 19.744274 BFGS: 1755 15:32:24 -1399.039438 19.493319 BFGS: 1756 15:32:24 -1399.524166 19.213115 BFGS: 1757 15:32:24 -1400.004463 18.940050 BFGS: 1758 15:32:24 -1400.504896 18.634290 BFGS: 1759 15:32:24 -1400.999658 18.340088 BFGS: 1760 15:32:24 -1401.517199 18.007203 BFGS: 1761 15:32:25 -1402.026068 17.692562 BFGS: 1762 15:32:25 -1402.563286 17.330696 BFGS: 1763 15:32:25 -1403.085280 16.997566 BFGS: 1764 15:32:25 -1403.643773 16.606468 BFGS: 1765 15:32:26 -1404.177438 16.257075 BFGS: 1766 15:32:26 -1404.762489 15.828465 BFGS: 1767 15:32:26 -1405.301943 15.469491 BFGS: 1768 15:32:26 -1405.918091 14.999483 BFGS: 1769 15:32:27 -1406.467379 14.631745 BFGS: 1770 15:32:27 -1407.106852 14.131488 BFGS: 1771 15:32:27 -1407.671829 13.738891 BFGS: 1772 15:32:27 -1408.329343 13.226269 BFGS: 1773 15:32:28 -1408.917119 12.802526 BFGS: 1774 15:32:28 -1409.582315 12.292932 BFGS: 1775 15:32:28 -1410.192719 11.843784 BFGS: 1776 15:32:28 -1410.864289 11.344693 BFGS: 1777 15:32:28 -1411.497521 10.885040 BFGS: 1778 15:32:29 -1412.170519 10.404001 BFGS: 1779 15:32:29 -1412.817359 9.948275 BFGS: 1780 15:32:29 -1413.492990 9.500956 BFGS: 1781 15:32:29 -1414.153118 9.065594 BFGS: 1782 15:32:29 -1414.830257 8.658214 BFGS: 1783 15:32:30 -1415.499116 8.349447 BFGS: 1784 15:32:30 -1416.179731 8.519889 BFGS: 1785 15:32:30 -1416.857951 8.664262 BFGS: 1786 15:32:30 -1417.549130 8.816372 BFGS: 1787 15:32:31 -1418.236546 8.938664 BFGS: 1788 15:32:31 -1418.934139 9.067169 BFGS: 1789 15:32:31 -1419.635379 9.166916 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-1439.927579 11.930200 BFGS: 1814 15:32:37 -1440.722379 11.583501 BFGS: 1815 15:32:38 -1441.446550 11.319393 BFGS: 1816 15:32:38 -1442.153389 10.915974 BFGS: 1817 15:32:38 -1442.805550 10.568633 BFGS: 1818 15:32:38 -1443.445720 10.110449 BFGS: 1819 15:32:38 -1444.048986 9.887812 BFGS: 1820 15:32:39 -1444.648420 10.032758 BFGS: 1821 15:32:39 -1445.229148 10.137373 BFGS: 1822 15:32:39 -1445.808131 10.203862 BFGS: 1823 15:32:39 -1446.389740 10.223050 BFGS: 1824 15:32:39 -1446.983104 10.117120 BFGS: 1825 15:32:39 -1447.611997 9.897539 BFGS: 1826 15:32:39 -1448.301740 9.328288 BFGS: 1827 15:32:39 -1448.857309 8.923216 BFGS: 1828 15:32:40 -1449.454971 8.800907 BFGS: 1829 15:32:40 -1449.991831 8.682408 BFGS: 1830 15:32:40 -1450.517873 8.615462 BFGS: 1831 15:32:40 -1451.025918 8.567122 BFGS: 1832 15:32:40 -1451.518852 8.543108 BFGS: 1833 15:32:40 -1452.002079 8.534405 BFGS: 1834 15:32:41 -1452.464339 8.540111 BFGS: 1835 15:32:41 -1452.928796 8.562795 BFGS: 1836 15:32:41 -1453.384239 8.600119 BFGS: 1837 15:32:42 -1453.841628 8.659225 BFGS: 1838 15:32:42 -1454.301797 8.738299 BFGS: 1839 15:32:42 -1454.768624 8.847385 BFGS: 1840 15:32:42 -1455.247125 8.982682 BFGS: 1841 15:32:42 -1455.758750 9.163121 BFGS: 1842 15:32:43 -1456.300823 9.392920 BFGS: 1843 15:32:43 -1456.874752 9.684797 BFGS: 1844 15:32:43 -1457.570279 10.029761 BFGS: 1845 15:32:43 -1458.168730 10.135632 BFGS: 1846 15:32:43 -1458.775956 10.021068 BFGS: 1847 15:32:43 -1459.266959 9.617564 BFGS: 1848 15:32:44 -1459.819711 8.888401 BFGS: 1849 15:32:44 -1460.273840 7.937083 BFGS: 1850 15:32:44 -1460.712304 6.812233 BFGS: 1851 15:32:44 -1461.086592 6.428648 BFGS: 1852 15:32:44 -1461.394238 6.100871 BFGS: 1853 15:32:45 -1461.747874 6.543081 BFGS: 1854 15:32:45 -1462.080312 6.773418 BFGS: 1855 15:32:45 -1462.361816 6.566715 BFGS: 1856 15:32:46 -1462.565327 6.829744 BFGS: 1857 15:32:46 -1462.744549 6.666384 BFGS: 1858 15:32:46 -1462.895324 6.583352 BFGS: 1859 15:32:46 -1463.031926 6.541440 BFGS: 1860 15:32:46 -1463.153467 6.471048 BFGS: 1861 15:32:47 -1463.269285 6.501651 BFGS: 1862 15:32:47 -1463.374565 6.459683 BFGS: 1863 15:32:47 -1463.478656 6.503949 BFGS: 1864 15:32:47 -1463.575389 6.437280 BFGS: 1865 15:32:48 -1463.672634 6.436078 BFGS: 1866 15:32:48 -1463.765137 6.278642 BFGS: 1867 15:32:48 -1463.858025 6.171302 BFGS: 1868 15:32:49 -1463.935365 5.936630 BFGS: 1869 15:32:49 -1464.032017 5.743901 BFGS: 1870 15:32:49 -1464.112609 5.555958 BFGS: 1871 15:32:49 -1464.206407 5.435789 BFGS: 1872 15:32:50 -1464.273317 5.510422 BFGS: 1873 15:32:50 -1464.330111 5.569268 BFGS: 1874 15:32:50 -1464.383962 5.707406 BFGS: 1875 15:32:51 -1464.436123 5.830533 BFGS: 1876 15:32:51 -1464.492065 5.996273 BFGS: 1877 15:32:51 -1464.554353 6.152496 BFGS: 1878 15:32:51 -1464.629250 6.312810 BFGS: 1879 15:32:52 -1464.700807 6.318892 BFGS: 1880 15:32:52 -1464.787682 6.180781 BFGS: 1881 15:32:52 -1464.858291 5.909127 BFGS: 1882 15:32:53 -1464.928618 5.583405 BFGS: 1883 15:32:53 -1464.990892 5.350578 BFGS: 1884 15:32:53 -1465.041847 5.264984 BFGS: 1885 15:32:53 -1465.091051 5.261369 BFGS: 1886 15:32:54 -1465.142521 5.321111 BFGS: 1887 15:32:54 -1465.195931 5.436345 BFGS: 1888 15:32:54 -1465.252457 5.602641 BFGS: 1889 15:32:54 -1465.309862 5.811353 BFGS: 1890 15:32:55 -1465.365905 6.036737 BFGS: 1891 15:32:55 -1465.421927 6.261500 BFGS: 1892 15:32:55 -1465.478567 6.455425 BFGS: 1893 15:32:55 -1465.538716 6.570664 BFGS: 1894 15:32:56 -1465.603374 6.552139 BFGS: 1895 15:32:56 -1465.673552 6.337151 BFGS: 1896 15:32:56 -1465.745940 5.980881 BFGS: 1897 15:32:56 -1465.813680 5.615787 BFGS: 1898 15:32:57 -1465.876964 5.312424 BFGS: 1899 15:32:57 -1465.936767 5.074959 BFGS: 1900 15:32:57 -1465.994500 4.888495 BFGS: 1901 15:32:57 -1466.050638 4.743274 BFGS: 1902 15:32:57 -1466.105238 4.629523 BFGS: 1903 15:32:58 -1466.159034 4.538526 BFGS: 1904 15:32:58 -1466.211974 4.467502 BFGS: 1905 15:32:58 -1466.263840 4.410288 BFGS: 1906 15:32:58 -1466.315027 4.363492 BFGS: 1907 15:32:59 -1466.365641 4.326465 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4.173633 BFGS: 1932 15:33:05 -1467.476138 4.221922 BFGS: 1933 15:33:05 -1467.510319 4.268574 BFGS: 1934 15:33:05 -1467.543831 4.324628 BFGS: 1935 15:33:06 -1467.575353 4.377099 BFGS: 1936 15:33:06 -1467.607004 4.432729 BFGS: 1937 15:33:06 -1467.637742 4.478679 BFGS: 1938 15:33:06 -1467.673701 4.523110 BFGS: 1939 15:33:06 -1467.710087 4.516621 BFGS: 1940 15:33:07 -1467.746394 4.433840 BFGS: 1941 15:33:07 -1467.792680 4.227659 BFGS: 1942 15:33:07 -1467.817697 4.121464 BFGS: 1943 15:33:07 -1467.846018 4.003688 BFGS: 1944 15:33:07 -1467.875310 3.857524 BFGS: 1945 15:33:08 -1467.899016 3.794942 BFGS: 1946 15:33:08 -1467.934393 3.740504 BFGS: 1947 15:33:08 -1467.957970 3.761304 BFGS: 1948 15:33:08 -1467.978173 3.801750 BFGS: 1949 15:33:08 -1467.997829 3.852664 BFGS: 1950 15:33:09 -1468.017146 3.916640 BFGS: 1951 15:33:09 -1468.037058 3.985893 BFGS: 1952 15:33:09 -1468.057985 4.058768 BFGS: 1953 15:33:09 -1468.081618 4.128590 BFGS: 1954 15:33:10 -1468.109835 4.188486 BFGS: 1955 15:33:10 -1468.137003 4.159629 BFGS: 1956 15:33:10 -1468.170232 4.012587 BFGS: 1957 15:33:10 -1468.203566 3.740169 BFGS: 1958 15:33:10 -1468.234774 3.432269 BFGS: 1959 15:33:11 -1468.263181 3.151116 BFGS: 1960 15:33:11 -1468.290721 2.963233 BFGS: 1961 15:33:11 -1468.308750 2.937144 BFGS: 1962 15:33:11 -1468.323964 2.922236 BFGS: 1963 15:33:12 -1468.340071 2.961005 BFGS: 1964 15:33:12 -1468.357568 3.029243 BFGS: 1965 15:33:12 -1468.377501 3.122983 BFGS: 1966 15:33:12 -1468.399613 3.242399 BFGS: 1967 15:33:12 -1468.423536 3.384100 BFGS: 1968 15:33:13 -1468.447535 3.531030 BFGS: 1969 15:33:13 -1468.470166 3.649437 BFGS: 1970 15:33:13 -1468.491279 3.695792 BFGS: 1971 15:33:14 -1468.511903 3.655072 BFGS: 1972 15:33:14 -1468.532178 3.547186 BFGS: 1973 15:33:14 -1468.551240 3.413325 BFGS: 1974 15:33:14 -1468.568985 3.277644 BFGS: 1975 15:33:14 -1468.585168 3.154429 BFGS: 1976 15:33:15 -1468.600214 3.044651 BFGS: 1977 15:33:15 -1468.614040 2.953004 BFGS: 1978 15:33:15 -1468.627137 2.874902 BFGS: 1979 15:33:15 -1468.639641 2.814121 BFGS: 1980 15:33:15 -1468.651979 2.771339 BFGS: 1981 15:33:15 -1468.664422 2.750978 BFGS: 1982 15:33:16 -1468.678311 2.764172 BFGS: 1983 15:33:16 -1468.691718 2.827610 BFGS: 1984 15:33:16 -1468.708007 2.935244 BFGS: 1985 15:33:17 -1468.724612 3.071212 BFGS: 1986 15:33:17 -1468.742444 3.185075 BFGS: 1987 15:33:17 -1468.763901 3.259950 BFGS: 1988 15:33:17 -1468.781872 3.268994 BFGS: 1989 15:33:18 -1468.796484 3.257925 BFGS: 1990 15:33:18 -1468.810221 3.242231 BFGS: 1991 15:33:18 -1468.823464 3.228092 BFGS: 1992 15:33:18 -1468.836861 3.214522 BFGS: 1993 15:33:19 -1468.850143 3.203552 BFGS: 1994 15:33:19 -1468.863915 3.194221 BFGS: 1995 15:33:19 -1468.877810 3.186776 BFGS: 1996 15:33:19 -1468.892517 3.178776 BFGS: 1997 15:33:19 -1468.907648 3.176530 BFGS: 1998 15:33:20 -1468.923831 3.170679 BFGS: 1999 15:33:20 -1468.940807 3.168892 BFGS: 2000 15:33:20 -1468.959613 3.167297 BFGS: 2001 15:33:20 -1468.979185 3.169364 BFGS: 2002 15:33:20 -1469.002265 3.172966 BFGS: 2003 15:33:20 -1469.024839 3.182427 BFGS: 2004 15:33:20 -1469.041856 3.160465 BFGS: 2005 15:33:21 -1469.062008 3.147894 BFGS: 2006 15:33:21 -1469.075599 3.096346 BFGS: 2007 15:33:21 -1469.091743 3.085182 BFGS: 2008 15:33:21 -1469.113325 3.059785 BFGS: 2009 15:33:21 -1469.138779 3.063053 BFGS: 2010 15:33:21 -1469.162328 3.078374 BFGS: 2011 15:33:21 -1469.186578 3.115269 BFGS: 2012 15:33:22 -1469.213469 3.175836 BFGS: 2013 15:33:22 -1469.243871 3.296349 BFGS: 2014 15:33:22 -1469.263909 3.359246 BFGS: 2015 15:33:22 -1469.297114 3.450513 BFGS: 2016 15:33:22 -1469.322032 3.478078 BFGS: 2017 15:33:22 -1469.350397 3.484133 BFGS: 2018 15:33:22 -1469.378523 3.445518 BFGS: 2019 15:33:23 -1469.413384 3.412645 BFGS: 2020 15:33:23 -1469.441049 3.393824 BFGS: 2021 15:33:23 -1469.463719 3.449295 BFGS: 2022 15:33:23 -1469.485646 3.513992 BFGS: 2023 15:33:23 -1469.506912 3.619487 BFGS: 2024 15:33:24 -1469.522107 3.669414 BFGS: 2025 15:33:24 -1469.536724 3.716409 BFGS: 2026 15:33:24 -1469.552163 3.751294 BFGS: 2027 15:33:24 -1469.569103 3.786229 BFGS: 2028 15:33:25 -1469.590021 3.819101 BFGS: 2029 15:33:25 -1469.618221 3.848236 BFGS: 2030 15:33:25 -1469.650578 3.842886 BFGS: 2031 15:33:25 -1469.694207 3.809071 BFGS: 2032 15:33:26 -1469.732203 3.761398 BFGS: 2033 15:33:26 -1469.764068 3.724914 BFGS: 2034 15:33:26 -1469.792960 3.687538 BFGS: 2035 15:33:26 -1469.814670 3.663398 BFGS: 2036 15:33:26 -1469.836413 3.640431 BFGS: 2037 15:33:27 -1469.859419 3.618418 BFGS: 2038 15:33:27 -1469.884153 3.595468 BFGS: 2039 15:33:27 -1469.910666 3.572410 BFGS: 2040 15:33:27 -1469.939440 3.548672 BFGS: 2041 15:33:28 -1469.970324 3.523988 BFGS: 2042 15:33:28 -1470.002863 3.497074 BFGS: 2043 15:33:28 -1470.036582 3.469592 BFGS: 2044 15:33:29 -1470.071870 3.438846 BFGS: 2045 15:33:29 -1470.107672 3.408132 BFGS: 2046 15:33:29 -1470.143898 3.371019 BFGS: 2047 15:33:29 -1470.179529 3.328585 BFGS: 2048 15:33:30 -1470.214486 3.268561 BFGS: 2049 15:33:30 -1470.236951 3.220845 BFGS: 2050 15:33:30 -1470.262756 3.158135 BFGS: 2051 15:33:30 -1470.289304 3.120452 BFGS: 2052 15:33:30 -1470.310050 3.084202 BFGS: 2053 15:33:31 -1470.330807 3.053801 BFGS: 2054 15:33:31 -1470.350965 3.003183 BFGS: 2055 15:33:31 -1470.373098 2.931007 BFGS: 2056 15:33:31 -1470.396034 2.794449 BFGS: 2057 15:33:32 -1470.416655 2.637394 BFGS: 2058 15:33:32 -1470.439745 2.433618 BFGS: 2059 15:33:32 -1470.457843 2.331080 BFGS: 2060 15:33:32 -1470.476370 2.242610 BFGS: 2061 15:33:33 -1470.495591 2.190541 BFGS: 2062 15:33:33 -1470.520776 2.273528 BFGS: 2063 15:33:33 -1470.554568 2.324168 BFGS: 2064 15:33:33 -1470.587680 2.267752 BFGS: 2065 15:33:34 -1470.623462 2.256970 BFGS: 2066 15:33:34 -1470.645983 2.297759 BFGS: 2067 15:33:34 -1470.670628 2.363930 BFGS: 2068 15:33:34 -1470.692286 2.398396 BFGS: 2069 15:33:35 -1470.717545 2.449049 BFGS: 2070 15:33:35 -1470.741779 2.454895 BFGS: 2071 15:33:35 -1470.760322 2.428473 BFGS: 2072 15:33:35 -1470.778137 2.286671 BFGS: 2073 15:33:35 -1470.789618 2.186681 BFGS: 2074 15:33:36 -1470.799916 2.070061 BFGS: 2075 15:33:36 -1470.808443 1.963622 BFGS: 2076 15:33:36 -1470.816242 1.838916 BFGS: 2077 15:33:36 -1470.823054 1.737112 BFGS: 2078 15:33:37 -1470.830685 1.651380 BFGS: 2079 15:33:37 -1470.839486 1.617663 BFGS: 2080 15:33:37 -1470.846410 1.630486 BFGS: 2081 15:33:37 -1470.851428 1.666520 BFGS: 2082 15:33:38 -1470.856628 1.680531 BFGS: 2083 15:33:38 -1470.863973 1.691025 BFGS: 2084 15:33:38 -1470.874228 1.673035 BFGS: 2085 15:33:38 -1470.886025 1.664747 BFGS: 2086 15:33:38 -1470.896131 1.653911 BFGS: 2087 15:33:39 -1470.907614 1.656118 BFGS: 2088 15:33:39 -1470.921766 1.666691 BFGS: 2089 15:33:39 -1470.940052 1.699653 BFGS: 2090 15:33:39 -1470.957653 1.747609 BFGS: 2091 15:33:40 -1470.974846 1.772556 BFGS: 2092 15:33:40 -1470.995724 1.733775 BFGS: 2093 15:33:40 -1471.011419 1.598519 BFGS: 2094 15:33:40 -1471.023021 1.369948 BFGS: 2095 15:33:41 -1471.029043 1.250869 BFGS: 2096 15:33:41 -1471.032447 1.291853 BFGS: 2097 15:33:41 -1471.034461 1.345484 BFGS: 2098 15:33:41 -1471.036518 1.429196 BFGS: 2099 15:33:41 -1471.037842 1.405820 BFGS: 2100 15:33:42 -1471.043426 1.371304 BFGS: 2101 15:33:42 -1471.047415 1.371041 BFGS: 2102 15:33:42 -1471.051878 1.364491 BFGS: 2103 15:33:42 -1471.058322 1.370210 BFGS: 2104 15:33:42 -1471.066648 1.376377 BFGS: 2105 15:33:43 -1471.076686 1.384089 BFGS: 2106 15:33:43 -1471.086831 1.391582 BFGS: 2107 15:33:43 -1471.095985 1.385578 BFGS: 2108 15:33:43 -1471.103168 1.368793 BFGS: 2109 15:33:43 -1471.108637 1.329275 BFGS: 2110 15:33:43 -1471.113285 1.285204 BFGS: 2111 15:33:44 -1471.117773 1.230365 BFGS: 2112 15:33:44 -1471.122906 1.182740 BFGS: 2113 15:33:44 -1471.127337 1.232266 BFGS: 2114 15:33:44 -1471.130533 1.285413 BFGS: 2115 15:33:44 -1471.132579 1.312610 BFGS: 2116 15:33:44 -1471.134712 1.348896 BFGS: 2117 15:33:44 -1471.137282 1.370162 BFGS: 2118 15:33:45 -1471.141500 1.420565 BFGS: 2119 15:33:45 -1471.148277 1.464238 BFGS: 2120 15:33:45 -1471.161314 1.584801 BFGS: 2121 15:33:45 -1471.184589 1.710204 BFGS: 2122 15:33:45 -1471.224575 1.892810 BFGS: 2123 15:33:45 -1471.274696 1.851658 BFGS: 2124 15:33:46 -1471.305222 1.775956 BFGS: 2125 15:33:46 -1471.327885 1.872486 BFGS: 2126 15:33:46 -1471.337737 1.839238 BFGS: 2127 15:33:46 -1471.341556 1.781542 BFGS: 2128 15:33:46 -1471.343874 1.715378 BFGS: 2129 15:33:46 -1471.347280 1.642209 BFGS: 2130 15:33:46 -1471.351459 1.642391 BFGS: 2131 15:33:46 -1471.357530 1.717165 BFGS: 2132 15:33:46 -1471.370441 1.876191 BFGS: 2133 15:33:47 -1471.398782 2.159846 BFGS: 2134 15:33:47 -1471.459632 2.573042 BFGS: 2135 15:33:47 -1471.533740 2.949286 BFGS: 2136 15:33:47 -1471.614250 3.327166 BFGS: 2137 15:33:47 -1471.697253 3.680899 BFGS: 2138 15:33:48 -1471.783986 4.015671 BFGS: 2139 15:33:48 -1471.879873 4.365099 BFGS: 2140 15:33:48 -1471.988990 4.917756 BFGS: 2141 15:33:48 -1472.125645 5.528057 BFGS: 2142 15:33:49 -1472.281246 6.106355 BFGS: 2143 15:33:49 -1472.466181 6.551550 BFGS: 2144 15:33:49 -1472.583252 6.769910 BFGS: 2145 15:33:49 -1472.735906 6.886392 BFGS: 2146 15:33:50 -1472.846365 6.977976 BFGS: 2147 15:33:50 -1472.970930 7.017171 BFGS: 2148 15:33:50 -1473.086178 7.042776 BFGS: 2149 15:33:50 -1473.204853 7.049583 BFGS: 2150 15:33:50 -1473.319760 7.043203 BFGS: 2151 15:33:51 -1473.442286 7.031136 BFGS: 2152 15:33:51 -1473.555149 7.007925 BFGS: 2153 15:33:51 -1473.684723 6.977154 BFGS: 2154 15:33:51 -1473.798882 6.947389 BFGS: 2155 15:33:51 -1473.928855 6.904553 BFGS: 2156 15:33:52 -1474.046255 6.865044 BFGS: 2157 15:33:52 -1474.179375 6.804932 BFGS: 2158 15:33:52 -1474.306538 6.747358 BFGS: 2159 15:33:52 -1474.442043 6.682026 BFGS: 2160 15:33:53 -1474.576700 6.606279 BFGS: 2161 15:33:53 -1474.717607 6.534418 BFGS: 2162 15:33:53 -1474.858670 6.443381 BFGS: 2163 15:33:53 -1475.005331 6.362658 BFGS: 2164 15:33:54 -1475.153311 6.252309 BFGS: 2165 15:33:54 -1475.305748 6.165442 BFGS: 2166 15:33:54 -1475.460288 6.035680 BFGS: 2167 15:33:54 -1475.618059 5.946539 BFGS: 2168 15:33:54 -1475.777736 5.798305 BFGS: 2169 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3.037516 BFGS: 2502 15:35:11 -1490.789303 3.025525 BFGS: 2503 15:35:12 -1490.798251 3.012660 BFGS: 2504 15:35:12 -1490.807277 3.000647 BFGS: 2505 15:35:12 -1490.816134 2.987393 BFGS: 2506 15:35:12 -1490.825062 2.975334 BFGS: 2507 15:35:13 -1490.833832 2.961944 BFGS: 2508 15:35:13 -1490.842629 2.950048 BFGS: 2509 15:35:13 -1490.851309 2.936184 BFGS: 2510 15:35:13 -1490.859991 2.923916 BFGS: 2511 15:35:14 -1490.868561 2.909789 BFGS: 2512 15:35:14 -1490.877139 2.897270 BFGS: 2513 15:35:14 -1490.885595 2.882963 BFGS: 2514 15:35:14 -1490.894087 2.870348 BFGS: 2515 15:35:15 -1490.902412 2.855878 BFGS: 2516 15:35:15 -1490.910785 2.843028 BFGS: 2517 15:35:15 -1490.918997 2.828399 BFGS: 2518 15:35:15 -1490.927249 2.815271 BFGS: 2519 15:35:16 -1490.935349 2.800603 BFGS: 2520 15:35:16 -1490.943441 2.786840 BFGS: 2521 15:35:16 -1490.951456 2.772609 BFGS: 2522 15:35:16 -1490.959418 2.758507 BFGS: 2523 15:35:17 -1490.967326 2.744410 BFGS: 2524 15:35:17 -1490.975154 2.729921 BFGS: 2525 15:35:17 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15:35:22 -1491.149835 2.358714 BFGS: 2550 15:35:22 -1491.155926 2.343539 BFGS: 2551 15:35:22 -1491.161967 2.328343 BFGS: 2552 15:35:22 -1491.167928 2.313303 BFGS: 2553 15:35:22 -1491.173822 2.297917 BFGS: 2554 15:35:22 -1491.179643 2.282947 BFGS: 2555 15:35:23 -1491.185409 2.267933 BFGS: 2556 15:35:23 -1491.191076 2.252924 BFGS: 2557 15:35:23 -1491.196709 2.237708 BFGS: 2558 15:35:23 -1491.202230 2.222596 BFGS: 2559 15:35:23 -1491.207731 2.207577 BFGS: 2560 15:35:23 -1491.213103 2.192299 BFGS: 2561 15:35:23 -1491.218452 2.177414 BFGS: 2562 15:35:23 -1491.223691 2.162449 BFGS: 2563 15:35:23 -1491.228923 2.147478 BFGS: 2564 15:35:24 -1491.233993 2.132357 BFGS: 2565 15:35:24 -1491.239108 2.117884 BFGS: 2566 15:35:24 -1491.244014 2.102273 BFGS: 2567 15:35:24 -1491.249010 2.088384 BFGS: 2568 15:35:24 -1491.253760 2.072379 BFGS: 2569 15:35:24 -1491.258618 2.058771 BFGS: 2570 15:35:24 -1491.263240 2.042833 BFGS: 2571 15:35:24 -1491.267936 2.029066 BFGS: 2572 15:35:25 -1491.272447 2.013518 BFGS: 2573 15:35:25 -1491.276983 1.999506 BFGS: 2574 15:35:25 -1491.281379 1.984344 BFGS: 2575 15:35:25 -1491.285766 1.970198 BFGS: 2576 15:35:25 -1491.290040 1.955332 BFGS: 2577 15:35:25 -1491.294288 1.941165 BFGS: 2578 15:35:25 -1491.298437 1.926526 BFGS: 2579 15:35:25 -1491.302550 1.912416 BFGS: 2580 15:35:26 -1491.306573 1.897966 BFGS: 2581 15:35:26 -1491.310555 1.883965 BFGS: 2582 15:35:26 -1491.314452 1.869683 BFGS: 2583 15:35:26 -1491.318308 1.855832 BFGS: 2584 15:35:26 -1491.322078 1.841706 BFGS: 2585 15:35:26 -1491.325811 1.828043 BFGS: 2586 15:35:26 -1491.329456 1.814059 BFGS: 2587 15:35:26 -1491.333070 1.800629 BFGS: 2588 15:35:27 -1491.336588 1.786766 BFGS: 2589 15:35:27 -1491.340088 1.773623 BFGS: 2590 15:35:27 -1491.343479 1.759844 BFGS: 2591 15:35:27 -1491.346873 1.747063 BFGS: 2592 15:35:27 -1491.350133 1.733311 BFGS: 2593 15:35:28 -1491.353427 1.720961 BFGS: 2594 15:35:28 -1491.356554 1.707226 BFGS: 2595 15:35:28 -1491.359746 1.695251 BFGS: 2596 15:35:28 -1491.362753 1.681718 BFGS: 2597 15:35:29 -1491.365807 1.669947 BFGS: 2598 15:35:29 -1491.368705 1.656953 BFGS: 2599 15:35:29 -1491.371617 1.645255 BFGS: 2600 15:35:29 -1491.374405 1.632908 BFGS: 2601 15:35:30 -1491.377185 1.621369 BFGS: 2602 15:35:30 -1491.379866 1.609589 BFGS: 2603 15:35:30 -1491.382528 1.598708 BFGS: 2604 15:35:31 -1491.385101 1.587024 BFGS: 2605 15:35:31 -1491.387650 1.576453 BFGS: 2606 15:35:31 -1491.390123 1.565308 BFGS: 2607 15:35:31 -1491.392567 1.554999 BFGS: 2608 15:35:31 -1491.394944 1.544419 BFGS: 2609 15:35:32 -1491.397289 1.534423 BFGS: 2610 15:35:32 -1491.399575 1.524377 BFGS: 2611 15:35:32 -1491.401828 1.514743 BFGS: 2612 15:35:32 -1491.404028 1.505205 BFGS: 2613 15:35:32 -1491.406193 1.495977 BFGS: 2614 15:35:33 -1491.408310 1.486923 BFGS: 2615 15:35:33 -1491.410393 1.478143 BFGS: 2616 15:35:33 -1491.412433 1.469548 BFGS: 2617 15:35:33 -1491.414439 1.461253 BFGS: 2618 15:35:34 -1491.416404 1.453100 BFGS: 2619 15:35:34 -1491.418338 1.445314 BFGS: 2620 15:35:34 -1491.420231 1.437587 BFGS: 2621 15:35:34 -1491.422099 1.430343 BFGS: 2622 15:35:35 -1491.423921 1.423004 BFGS: 2623 15:35:35 -1491.425731 1.416371 BFGS: 2624 15:35:35 -1491.427476 1.409303 BFGS: 2625 15:35:35 -1491.429246 1.403460 BFGS: 2626 15:35:36 -1491.430902 1.396728 BFGS: 2627 15:35:36 -1491.432628 1.391610 BFGS: 2628 15:35:36 -1491.434208 1.384956 BFGS: 2629 15:35:36 -1491.435851 1.379746 BFGS: 2630 15:35:36 -1491.437403 1.374304 BFGS: 2631 15:35:36 -1491.438969 1.369099 BFGS: 2632 15:35:36 -1491.440483 1.364416 BFGS: 2633 15:35:37 -1491.441989 1.359575 BFGS: 2634 15:35:37 -1491.443461 1.355405 BFGS: 2635 15:35:37 -1491.444915 1.351041 BFGS: 2636 15:35:37 -1491.446342 1.347301 BFGS: 2637 15:35:37 -1491.447748 1.343433 BFGS: 2638 15:35:37 -1491.449131 1.340101 BFGS: 2639 15:35:37 -1491.450491 1.336714 BFGS: 2640 15:35:37 -1491.451830 1.334495 BFGS: 2641 15:35:38 -1491.453145 1.332201 BFGS: 2642 15:35:38 -1491.454440 1.330391 BFGS: 2643 15:35:38 -1491.455710 1.328113 BFGS: 2644 15:35:38 -1491.456964 1.326100 BFGS: 2645 15:35:38 -1491.458188 1.323830 BFGS: 2646 15:35:38 -1491.459402 1.321602 BFGS: 2647 15:35:38 -1491.460577 1.319373 BFGS: 2648 15:35:39 -1491.461757 1.316919 BFGS: 2649 15:35:39 -1491.462874 1.315145 BFGS: 2650 15:35:39 -1491.464022 1.314589 BFGS: 2651 15:35:39 -1491.465088 1.312931 BFGS: 2652 15:35:39 -1491.466195 1.312739 BFGS: 2653 15:35:39 -1491.467214 1.311560 BFGS: 2654 15:35:39 -1491.468266 1.311470 BFGS: 2655 15:35:39 -1491.469253 1.310714 BFGS: 2656 15:35:40 -1491.470252 1.310798 BFGS: 2657 15:35:40 -1491.471204 1.310407 BFGS: 2658 15:35:40 -1491.472155 1.310697 BFGS: 2659 15:35:40 -1491.473069 1.310610 BFGS: 2660 15:35:40 -1491.473978 1.311105 BFGS: 2661 15:35:40 -1491.474858 1.310798 BFGS: 2662 15:35:40 -1491.475718 1.311736 BFGS: 2663 15:35:40 -1491.476558 1.311875 BFGS: 2664 15:35:41 -1491.477374 1.312954 BFGS: 2665 15:35:41 -1491.478173 1.313319 BFGS: 2666 15:35:41 -1491.478946 1.314558 BFGS: 2667 15:35:41 -1491.479705 1.315116 BFGS: 2668 15:35:41 -1491.480434 1.316443 BFGS: 2669 15:35:41 -1491.481155 1.317204 BFGS: 2670 15:35:41 -1491.481833 1.318497 BFGS: 2671 15:35:42 -1491.482525 1.319601 BFGS: 2672 15:35:42 -1491.483141 1.320548 BFGS: 2673 15:35:42 -1491.483796 1.322217 BFGS: 2674 15:35:42 -1491.484372 1.322860 BFGS: 2675 15:35:42 -1491.484967 1.324559 BFGS: 2676 15:35:42 -1491.485518 1.325304 BFGS: 2677 15:35:43 -1491.486064 1.326856 BFGS: 2678 15:35:43 -1491.486581 1.327660 BFGS: 2679 15:35:43 -1491.487086 1.329080 BFGS: 2680 15:35:43 -1491.487567 1.329871 BFGS: 2681 15:35:43 -1491.488035 1.331147 BFGS: 2682 15:35:43 -1491.488479 1.331868 BFGS: 2683 15:35:43 -1491.488910 1.332972 BFGS: 2684 15:35:43 -1491.489317 1.333568 BFGS: 2685 15:35:43 -1491.489713 1.334470 BFGS: 2686 15:35:44 -1491.490082 1.334879 BFGS: 2687 15:35:44 -1491.490448 1.335554 BFGS: 2688 15:35:44 -1491.490781 1.335861 BFGS: 2689 15:35:44 -1491.491112 1.336399 BFGS: 2690 15:35:44 -1491.491404 1.336330 BFGS: 2691 15:35:45 -1491.491707 1.336297 BFGS: 2692 15:35:45 -1491.491955 1.335885 BFGS: 2693 15:35:45 -1491.492221 1.335520 BFGS: 2694 15:35:45 -1491.492447 1.334652 BFGS: 2695 15:35:46 -1491.492672 1.333351 BFGS: 2696 15:35:46 -1491.492875 1.332328 BFGS: 2697 15:35:46 -1491.493071 1.330633 BFGS: 2698 15:35:46 -1491.493250 1.328625 BFGS: 2699 15:35:46 -1491.493420 1.326233 BFGS: 2700 15:35:47 -1491.493574 1.322875 BFGS: 2701 15:35:47 -1491.493722 1.319209 BFGS: 2702 15:35:47 -1491.493855 1.313775 BFGS: 2703 15:35:47 -1491.493992 1.308139 BFGS: 2704 15:35:47 -1491.494091 1.299004 BFGS: 2705 15:35:48 -1491.494215 1.287301 BFGS: 2706 15:35:48 -1491.494348 1.283010 BFGS: 2707 15:35:48 -1491.494581 1.272279 BFGS: 2708 15:35:48 -1491.494704 1.269037 BFGS: 2709 15:35:49 -1491.494781 1.264695 BFGS: 2710 15:35:49 -1491.494825 1.261837 BFGS: 2711 15:35:49 -1491.494844 1.260131 BFGS: 2712 15:35:50 -1491.494855 1.259893 BFGS: 2713 15:35:50 -1491.494858 1.260086 BFGS: 2714 15:35:50 -1491.494859 1.260599 BFGS: 2715 15:35:50 -1491.494861 1.261104 BFGS: 2716 15:35:50 -1491.494862 1.261154 BFGS: 2717 15:35:51 -1491.494863 1.260972 BFGS: 2718 15:35:51 -1491.494863 1.260491 BFGS: 2719 15:35:51 -1491.494864 1.260148 BFGS: 2720 15:35:52 -1491.494864 1.260055 BFGS: 2721 15:35:52 -1491.494865 1.260169 BFGS: 2722 15:35:52 -1491.494865 1.260725 BFGS: 2723 15:35:52 -1491.494865 1.261173 BFGS: 2724 15:35:53 -1491.494865 1.261475 BFGS: 2725 15:35:53 -1491.494865 1.261695 BFGS: 2726 15:35:53 -1491.494865 1.261708 BFGS: 2727 15:35:53 -1491.494865 1.261693 BFGS: 2728 15:35:53 -1491.494865 1.261608 BFGS: 2729 15:35:54 -1491.494865 1.261626 BFGS: 2730 15:35:54 -1491.494865 1.261674 BFGS: 2731 15:35:54 -1491.494865 1.261802 BFGS: 2732 15:35:54 -1491.494865 1.261911 BFGS: 2733 15:35:55 -1491.494865 1.261999 BFGS: 2734 15:35:55 -1491.494865 1.262064 BFGS: 2735 15:35:55 -1491.494865 1.262096 BFGS: 2736 15:35:55 -1491.494865 1.262105 BFGS: 2737 15:35:56 -1491.494865 1.262090 BFGS: 2738 15:35:56 -1491.494865 1.262075 BFGS: 2739 15:35:56 -1491.494865 1.262056 BFGS: 2740 15:35:56 -1491.494865 1.262049 BFGS: 2741 15:35:56 -1491.494865 1.262047 BFGS: 2742 15:35:57 -1491.494865 1.262053 BFGS: 2743 15:35:57 -1491.494865 1.262060 BFGS: 2744 15:35:57 -1491.494865 1.262066 BFGS: 2745 15:35:57 -1491.494865 1.262069 BFGS: 2746 15:35:58 -1491.494865 1.262070 BFGS: 2747 15:35:58 -1491.494865 1.262068 BFGS: 2748 15:35:58 -1491.494865 1.262066 BFGS: 2749 15:35:58 -1491.494865 1.262065 BFGS: 2750 15:35:59 -1491.494865 1.262065 BFGS: 2751 15:35:59 -1491.494865 1.262066 BFGS: 2752 15:35:59 -1491.494865 1.262066 BFGS: 2753 15:36:00 -1491.494865 1.262069 BFGS: 2754 15:36:00 -1491.494865 1.262072 BFGS: 2755 15:36:00 -1491.494865 1.262076 BFGS: 2756 15:36:00 -1491.494865 1.262080 BFGS: 2757 15:36:01 -1491.494865 1.262085 BFGS: 2758 15:36:01 -1491.494865 1.262089 BFGS: 2759 15:36:01 -1491.494865 1.262091 BFGS: 2760 15:36:01 -1491.494865 1.262092 BFGS: 2761 15:36:01 -1491.494865 1.262090 BFGS: 2762 15:36:02 -1491.494865 1.262085 BFGS: 2763 15:36:02 -1491.494865 1.262076 BFGS: 2764 15:36:02 -1491.494866 1.262066 BFGS: 2765 15:36:03 -1491.494866 1.262061 BFGS: 2766 15:36:03 -1491.494866 1.262075 BFGS: 2767 15:36:03 -1491.494868 1.262136 BFGS: 2768 15:36:03 -1491.494871 1.262307 BFGS: 2769 15:36:03 -1491.494880 1.262691 BFGS: 2770 15:36:04 -1491.494904 1.263493 BFGS: 2771 15:36:04 -1491.494964 1.265050 BFGS: 2772 15:36:04 -1491.495118 1.267950 BFGS: 2773 15:36:04 -1491.495515 1.273099 BFGS: 2774 15:36:04 -1491.496535 1.281666 BFGS: 2775 15:36:05 -1491.499110 1.294869 BFGS: 2776 15:36:05 -1491.505800 1.313417 BFGS: 2777 15:36:05 -1491.522328 1.329469 BFGS: 2778 15:36:06 -1491.547666 1.319801 BFGS: 2779 15:36:06 -1491.577632 1.285603 BFGS: 2780 15:36:06 -1491.612520 1.231946 BFGS: 2781 15:36:06 -1491.656158 1.198075 BFGS: 2782 15:36:07 -1491.711062 1.165343 BFGS: 2783 15:36:07 -1491.782928 1.060570 BFGS: 2784 15:36:07 -1491.876601 0.737828 BFGS: 2785 15:36:07 -1491.892510 0.546752 BFGS: 2786 15:36:08 -1491.898442 0.424589 BFGS: 2787 15:36:08 -1491.898931 0.429666 BFGS: 2788 15:36:08 -1491.899931 0.469655 BFGS: 2789 15:36:09 -1491.900165 0.439444 BFGS: 2790 15:36:09 -1491.900173 0.436891 BFGS: 2791 15:36:09 -1491.900178 0.436483 BFGS: 2792 15:36:09 -1491.900180 0.436898 BFGS: 2793 15:36:10 -1491.900182 0.437973 BFGS: 2794 15:36:10 -1491.900182 0.438322 BFGS: 2795 15:36:10 -1491.900183 0.438735 BFGS: 2796 15:36:11 -1491.900183 0.438621 BFGS: 2797 15:36:11 -1491.900183 0.438281 BFGS: 2798 15:36:11 -1491.900183 0.438197 BFGS: 2799 15:36:12 -1491.900183 0.438066 BFGS: 2800 15:36:12 -1491.900183 0.438087 BFGS: 2801 15:36:12 -1491.900183 0.438107 BFGS: 2802 15:36:13 -1491.900183 0.438138 BFGS: 2803 15:36:13 -1491.900183 0.438154 BFGS: 2804 15:36:13 -1491.900183 0.438170 BFGS: 2805 15:36:14 -1491.900183 0.438189 BFGS: 2806 15:36:14 -1491.900183 0.438217 BFGS: 2807 15:36:14 -1491.900183 0.438255 BFGS: 2808 15:36:15 -1491.900183 0.438313 BFGS: 2809 15:36:15 -1491.900183 0.438397 BFGS: 2810 15:36:15 -1491.900183 0.438528 BFGS: 2811 15:36:16 -1491.900184 0.438722 BFGS: 2812 15:36:16 -1491.900186 0.439018 BFGS: 2813 15:36:16 -1491.900192 0.439442 BFGS: 2814 15:36:17 -1491.900206 0.440037 BFGS: 2815 15:36:17 -1491.900243 0.440752 BFGS: 2816 15:36:17 -1491.900340 0.441361 BFGS: 2817 15:36:17 -1491.900590 0.440926 BFGS: 2818 15:36:18 -1491.901232 0.436773 BFGS: 2819 15:36:18 -1491.902834 0.421571 BFGS: 2820 15:36:18 -1491.906553 0.378803 BFGS: 2821 15:36:19 -1491.913787 0.345708 BFGS: 2822 15:36:19 -1491.921665 0.326327 BFGS: 2823 15:36:19 -1491.926449 0.253905 BFGS: 2824 15:36:19 -1491.929476 0.175773 BFGS: 2825 15:36:20 -1491.931187 0.099950 BFGS: 2826 15:36:20 -1491.931866 0.028730 BFGS: 2827 15:36:20 -1491.931922 0.011246 BFGS: 2828 15:36:20 -1491.931926 0.005903 BFGS: 2829 15:36:21 -1491.931927 0.001077 BFGS: 2830 15:36:21 -1491.931927 0.000517 BFGS: 2831 15:36:21 -1491.931927 0.000165 BFGS: 2832 15:36:21 -1491.931927 0.000100 BFGS: 2833 15:36:21 -1491.931927 0.000036 BFGS: 2834 15:36:22 -1491.931927 0.000011 BFGS: 2835 15:36:22 -1491.931927 0.000005 BFGS: 2836 15:36:22 -1491.931927 0.000003 BFGS: 2837 15:36:22 -1491.931927 0.000001 BFGS: 2838 15:36:23 -1491.931927 0.000000 BFGS: 2839 15:36:23 -1491.931927 0.000000 BFGS: 2840 15:36:23 -1491.931927 0.000000 BFGS: 2841 15:36:23 -1491.931927 0.000000 BFGS: 2842 15:36:24 -1491.931927 0.000000 BFGS: 2843 15:36:24 -1491.931927 0.000000 BFGS: 2844 15:36:24 -1491.931927 0.000000 BFGS: 2845 15:36:24 -1491.931927 0.000000 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 15:36:27 -204.418110 24.010382 BFGS: 1 15:36:27 -227.040430 19.392558 BFGS: 2 15:36:27 -248.521503 15.670591 BFGS: 3 15:36:27 -265.533701 17.191181 BFGS: 4 15:36:27 -279.924827 14.599950 BFGS: 5 15:36:27 -291.784337 10.332370 BFGS: 6 15:36:27 -299.964896 9.206693 BFGS: 7 15:36:27 -306.748646 6.720606 BFGS: 8 15:36:27 -311.014193 6.849832 BFGS: 9 15:36:27 -314.093949 4.070094 BFGS: 10 15:36:27 -315.800325 3.489517 BFGS: 11 15:36:28 -316.506237 3.719939 BFGS: 12 15:36:28 -317.186570 3.611935 BFGS: 13 15:36:28 -318.052172 3.527529 BFGS: 14 15:36:28 -318.880247 3.582664 BFGS: 15 15:36:28 -319.710721 3.649015 BFGS: 16 15:36:28 -320.511305 3.899192 BFGS: 17 15:36:28 -321.199901 4.475152 BFGS: 18 15:36:28 -323.246770 3.766805 BFGS: 19 15:36:28 -324.333303 3.807981 BFGS: 20 15:36:28 -325.382283 3.866903 BFGS: 21 15:36:28 -326.424071 3.931931 BFGS: 22 15:36:28 -327.457430 3.994807 BFGS: 23 15:36:28 -328.482441 4.059259 BFGS: 24 15:36:28 -329.491342 4.118228 BFGS: 25 15:36:28 -330.495888 4.184857 BFGS: 26 15:36:28 -331.487231 4.243641 BFGS: 27 15:36:28 -332.476451 4.665398 BFGS: 28 15:36:28 -333.464371 5.343849 BFGS: 29 15:36:29 -334.454713 6.124369 BFGS: 30 15:36:29 -335.450631 6.945101 BFGS: 31 15:36:29 -336.449108 7.898677 BFGS: 32 15:36:29 -337.448238 8.993139 BFGS: 33 15:36:29 -338.447903 10.234996 BFGS: 34 15:36:29 -339.446885 11.627925 BFGS: 35 15:36:29 -340.444070 13.161275 BFGS: 36 15:36:29 -341.437399 14.845573 BFGS: 37 15:36:29 -342.426729 16.670124 BFGS: 38 15:36:29 -343.405484 18.653949 BFGS: 39 15:36:29 -344.381187 20.721728 BFGS: 40 15:36:29 -345.335309 22.921687 BFGS: 41 15:36:29 -346.279119 25.134015 BFGS: 42 15:36:29 -347.201437 27.417333 BFGS: 43 15:36:29 -348.108493 29.543445 BFGS: 44 15:36:30 -349.014512 31.756042 BFGS: 45 15:36:30 -349.917774 33.768226 BFGS: 46 15:36:30 -350.826361 35.857204 BFGS: 47 15:36:30 -351.733200 38.022726 BFGS: 48 15:36:30 -352.634647 40.094326 BFGS: 49 15:36:30 -353.524399 42.102717 BFGS: 50 15:36:30 -354.400960 43.873234 BFGS: 51 15:36:30 -355.262432 45.595211 BFGS: 52 15:36:30 -356.115512 47.019450 BFGS: 53 15:36:31 -356.960954 48.446570 BFGS: 54 15:36:31 -357.808383 49.666577 BFGS: 55 15:36:31 -358.655348 50.845588 BFGS: 56 15:36:31 -359.505980 51.914942 BFGS: 57 15:36:31 -360.356450 52.890396 BFGS: 58 15:36:31 -361.209757 53.759425 BFGS: 59 15:36:31 -362.060338 54.456515 BFGS: 60 15:36:31 -362.912572 55.105774 BFGS: 61 15:36:31 -363.760950 55.482750 BFGS: 62 15:36:31 -364.609377 55.915224 BFGS: 63 15:36:32 -365.459284 56.022996 BFGS: 64 15:36:32 -366.306727 56.264687 BFGS: 65 15:36:32 -367.158837 56.153759 BFGS: 66 15:36:32 -368.007634 56.194563 BFGS: 67 15:36:32 -368.860257 55.915815 BFGS: 68 15:36:32 -369.710152 55.746756 BFGS: 69 15:36:32 -370.561573 55.258613 BFGS: 70 15:36:32 -371.410855 54.946774 BFGS: 71 15:36:32 -372.260126 54.315755 BFGS: 72 15:36:32 -373.111090 53.798081 BFGS: 73 15:36:32 -373.963063 53.514708 BFGS: 74 15:36:33 -374.817943 53.426033 BFGS: 75 15:36:33 -375.671064 53.306701 BFGS: 76 15:36:33 -376.544977 53.245050 BFGS: 77 15:36:33 -377.559375 53.361225 BFGS: 78 15:36:33 -378.533667 53.271166 BFGS: 79 15:36:33 -380.192860 53.274272 BFGS: 80 15:36:33 -381.873275 52.214608 BFGS: 81 15:36:33 -383.109623 52.002353 BFGS: 82 15:36:33 -386.108093 50.978163 BFGS: 83 15:36:33 -390.001965 52.775725 BFGS: 84 15:36:33 -392.775849 56.801743 BFGS: 85 15:36:33 -396.039457 50.105059 BFGS: 86 15:36:33 -398.460997 46.949133 BFGS: 87 15:36:33 -400.881457 44.024785 BFGS: 88 15:36:34 -403.298632 41.141265 BFGS: 89 15:36:34 -405.687671 38.093355 BFGS: 90 15:36:34 -408.029299 35.203475 BFGS: 91 15:36:34 -410.316454 32.387258 BFGS: 92 15:36:34 -412.554857 33.288133 BFGS: 93 15:36:34 -414.761513 35.362108 BFGS: 94 15:36:34 -416.942512 37.299559 BFGS: 95 15:36:34 -419.129844 39.241814 BFGS: 96 15:36:34 -421.325786 41.069494 BFGS: 97 15:36:35 -423.521472 42.851902 BFGS: 98 15:36:35 -425.710602 44.464644 BFGS: 99 15:36:35 -427.877482 45.967767 BFGS: 100 15:36:35 -430.021145 47.158431 BFGS: 101 15:36:35 -432.129424 48.425997 BFGS: 102 15:36:35 -434.225438 48.946949 BFGS: 103 15:36:35 -436.273942 50.114332 BFGS: 104 15:36:35 -438.322647 50.145869 BFGS: 105 15:36:35 -440.331381 50.522403 BFGS: 106 15:36:35 -442.323577 50.383755 BFGS: 107 15:36:36 -444.292452 50.054461 BFGS: 108 15:36:36 -446.240408 49.568394 BFGS: 109 15:36:36 -448.172688 48.834052 BFGS: 110 15:36:36 -450.087771 47.876284 BFGS: 111 15:36:36 -451.987480 46.969774 BFGS: 112 15:36:36 -453.886121 45.610962 BFGS: 113 15:36:36 -455.774189 44.374077 BFGS: 114 15:36:36 -457.672055 42.782641 BFGS: 115 15:36:36 -459.566431 41.075811 BFGS: 116 15:36:37 -461.464232 39.470995 BFGS: 117 15:36:37 -463.353805 41.454573 BFGS: 118 15:36:37 -465.241927 43.195686 BFGS: 119 15:36:37 -467.114180 44.966376 BFGS: 120 15:36:37 -468.984606 46.471389 BFGS: 121 15:36:37 -470.835172 48.054290 BFGS: 122 15:36:37 -472.687225 49.322480 BFGS: 123 15:36:37 -474.523207 50.674458 BFGS: 124 15:36:38 -476.357165 51.698603 BFGS: 125 15:36:38 -478.193087 52.711980 BFGS: 126 15:36:38 -480.018533 53.360851 BFGS: 127 15:36:38 -481.856051 54.053561 BFGS: 128 15:36:38 -483.690496 54.280092 BFGS: 129 15:36:38 -485.532228 54.758685 BFGS: 130 15:36:38 -487.375011 54.446234 BFGS: 131 15:36:38 -489.223851 54.790718 BFGS: 132 15:36:39 -491.074217 54.242974 BFGS: 133 15:36:39 -492.934373 54.079667 BFGS: 134 15:36:39 -494.802366 53.321756 BFGS: 135 15:36:39 -496.684335 52.741691 BFGS: 136 15:36:39 -498.572964 51.646446 BFGS: 137 15:36:39 -500.471496 50.661652 BFGS: 138 15:36:39 -502.369221 49.346430 BFGS: 139 15:36:39 -504.268261 47.972145 BFGS: 140 15:36:39 -506.162238 46.513881 BFGS: 141 15:36:40 -508.046704 44.918996 BFGS: 142 15:36:40 -509.927007 43.300585 BFGS: 143 15:36:40 -511.791395 41.634753 BFGS: 144 15:36:40 -513.651139 39.908421 BFGS: 145 15:36:40 -515.489044 38.242244 BFGS: 146 15:36:40 -517.322248 36.460619 BFGS: 147 15:36:41 -519.125470 36.590417 BFGS: 148 15:36:41 -520.922080 38.237529 BFGS: 149 15:36:41 -522.694183 39.531290 BFGS: 150 15:36:41 -524.454027 40.905913 BFGS: 151 15:36:41 -526.204215 41.939106 BFGS: 152 15:36:41 -527.934876 42.933517 BFGS: 153 15:36:41 -529.660124 43.852639 BFGS: 154 15:36:42 -531.362096 44.567246 BFGS: 155 15:36:42 -533.048970 45.144772 BFGS: 156 15:36:42 -534.722597 46.041840 BFGS: 157 15:36:42 -536.372675 46.063189 BFGS: 158 15:36:42 -538.018048 46.848109 BFGS: 159 15:36:42 -539.646307 47.045219 BFGS: 160 15:36:42 -541.274709 47.311856 BFGS: 161 15:36:42 -542.891331 47.634103 BFGS: 162 15:36:42 -544.514887 47.626147 BFGS: 163 15:36:42 -546.129092 47.810072 BFGS: 164 15:36:42 -547.746214 47.819217 BFGS: 165 15:36:43 -549.361564 47.702247 BFGS: 166 15:36:43 -550.972645 47.872084 BFGS: 167 15:36:43 -552.589399 47.528481 BFGS: 168 15:36:43 -554.201760 47.587472 BFGS: 169 15:36:43 -555.816980 47.387604 BFGS: 170 15:36:43 -557.435321 47.196513 BFGS: 171 15:36:43 -559.054301 46.999422 BFGS: 172 15:36:43 -560.677160 46.708569 BFGS: 173 15:36:43 -562.299122 46.399281 BFGS: 174 15:36:43 -563.925043 46.027345 BFGS: 175 15:36:43 -565.549829 47.592665 BFGS: 176 15:36:43 -567.179694 49.836713 BFGS: 177 15:36:43 -568.808547 52.280881 BFGS: 178 15:36:43 -570.438611 54.892825 BFGS: 179 15:36:44 -572.065775 57.637206 BFGS: 180 15:36:44 -573.692755 60.515194 BFGS: 181 15:36:44 -575.314224 63.512519 BFGS: 182 15:36:44 -576.939153 66.560727 BFGS: 183 15:36:44 -578.554879 69.810201 BFGS: 184 15:36:44 -580.172629 73.012040 BFGS: 185 15:36:44 -581.791337 76.428587 BFGS: 186 15:36:45 -583.408928 79.756541 BFGS: 187 15:36:45 -585.029430 83.327264 BFGS: 188 15:36:45 -586.646736 86.714338 BFGS: 189 15:36:45 -588.265980 90.290642 BFGS: 190 15:36:45 -589.879884 93.484144 BFGS: 191 15:36:45 -591.492287 96.655159 BFGS: 192 15:36:46 -593.105196 99.426000 BFGS: 193 15:36:46 -594.722366 101.787623 BFGS: 194 15:36:46 -596.351128 104.123348 BFGS: 195 15:36:46 -597.986365 105.993160 BFGS: 196 15:36:46 -599.627080 107.791522 BFGS: 197 15:36:47 -601.267351 109.159896 BFGS: 198 15:36:47 -602.901761 110.432841 BFGS: 199 15:36:47 -604.528128 111.298804 BFGS: 200 15:36:47 -606.138585 111.997637 BFGS: 201 15:36:47 -607.737748 112.552901 BFGS: 202 15:36:47 -609.322991 112.854329 BFGS: 203 15:36:48 -610.902809 113.194115 BFGS: 204 15:36:48 -612.478120 113.336317 BFGS: 205 15:36:48 -614.055107 113.460904 BFGS: 206 15:36:48 -615.633447 113.474211 BFGS: 207 15:36:48 -617.216308 113.377205 BFGS: 208 15:36:49 -618.802976 113.199499 BFGS: 209 15:36:49 -620.396499 112.851410 BFGS: 210 15:36:49 -621.993062 112.450800 BFGS: 211 15:36:49 -623.600165 111.880808 BFGS: 212 15:36:49 -625.209626 111.153745 BFGS: 213 15:36:49 -626.832427 110.442850 BFGS: 214 15:36:49 -628.461123 109.338844 BFGS: 215 15:36:50 -630.100580 108.522592 BFGS: 216 15:36:50 -631.746814 107.129164 BFGS: 217 15:36:50 -633.401706 106.072462 BFGS: 218 15:36:50 -635.063394 104.590083 BFGS: 219 15:36:50 -636.732520 103.262056 BFGS: 220 15:36:50 -638.405919 101.675131 BFGS: 221 15:36:50 -640.088181 100.170495 BFGS: 222 15:36:51 -641.767477 98.420733 BFGS: 223 15:36:51 -643.458653 96.787496 BFGS: 224 15:36:51 -645.141624 94.919292 BFGS: 225 15:36:51 -646.838407 93.113573 BFGS: 226 15:36:51 -648.530831 91.190948 BFGS: 227 15:36:51 -650.234024 89.281028 BFGS: 228 15:36:52 -651.938105 87.305260 BFGS: 229 15:36:52 -653.650942 85.354512 BFGS: 230 15:36:52 -655.367698 84.373095 BFGS: 231 15:36:52 -657.087553 83.456518 BFGS: 232 15:36:52 -658.816105 82.567363 BFGS: 233 15:36:52 -660.548475 81.641083 BFGS: 234 15:36:53 -662.296004 80.702126 BFGS: 235 15:36:53 -664.053178 79.732049 BFGS: 236 15:36:53 -665.822780 78.765230 BFGS: 237 15:36:53 -667.605876 77.761695 BFGS: 238 15:36:53 -669.396599 76.846325 BFGS: 239 15:36:53 -671.196921 75.862893 BFGS: 240 15:36:54 -672.998880 75.024439 BFGS: 241 15:36:54 -674.808304 74.122885 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BFGS: 1551 15:40:00 -1520.001744 0.195181 BFGS: 1552 15:40:01 -1520.001815 0.197490 BFGS: 1553 15:40:01 -1520.001874 0.201796 BFGS: 1554 15:40:01 -1520.001914 0.204915 BFGS: 1555 15:40:01 -1520.001950 0.207792 BFGS: 1556 15:40:01 -1520.001967 0.208195 BFGS: 1557 15:40:01 -1520.001983 0.208370 BFGS: 1558 15:40:02 -1520.002007 0.208369 BFGS: 1559 15:40:02 -1520.002043 0.209071 BFGS: 1560 15:40:02 -1520.002099 0.209421 BFGS: 1561 15:40:02 -1520.002179 0.210460 BFGS: 1562 15:40:02 -1520.002306 0.213006 BFGS: 1563 15:40:02 -1520.002521 0.213908 BFGS: 1564 15:40:02 -1520.002871 0.201743 BFGS: 1565 15:40:03 -1520.003559 0.205353 BFGS: 1566 15:40:03 -1520.004545 0.219064 BFGS: 1567 15:40:03 -1520.005660 0.230350 BFGS: 1568 15:40:03 -1520.006743 0.229227 BFGS: 1569 15:40:03 -1520.007869 0.217534 BFGS: 1570 15:40:03 -1520.009072 0.197285 BFGS: 1571 15:40:03 -1520.010335 0.166879 BFGS: 1572 15:40:03 -1520.011623 0.128835 BFGS: 1573 15:40:04 -1520.012769 0.094004 BFGS: 1574 15:40:04 -1520.013765 0.077875 BFGS: 1575 15:40:04 -1520.014303 0.051943 BFGS: 1576 15:40:04 -1520.014440 0.035777 BFGS: 1577 15:40:04 -1520.014524 0.019504 BFGS: 1578 15:40:04 -1520.014543 0.012692 BFGS: 1579 15:40:04 -1520.014553 0.008961 BFGS: 1580 15:40:04 -1520.014557 0.005081 BFGS: 1581 15:40:04 -1520.014559 0.003538 BFGS: 1582 15:40:04 -1520.014559 0.002334 BFGS: 1583 15:40:04 -1520.014559 0.001655 BFGS: 1584 15:40:05 -1520.014560 0.000899 BFGS: 1585 15:40:05 -1520.014560 0.000493 BFGS: 1586 15:40:05 -1520.014560 0.000250 BFGS: 1587 15:40:05 -1520.014560 0.000161 BFGS: 1588 15:40:05 -1520.014560 0.000092 BFGS: 1589 15:40:05 -1520.014560 0.000055 BFGS: 1590 15:40:06 -1520.014560 0.000026 BFGS: 1591 15:40:06 -1520.014560 0.000017 BFGS: 1592 15:40:06 -1520.014560 0.000010 BFGS: 1593 15:40:06 -1520.014560 0.000005 BFGS: 1594 15:40:06 -1520.014560 0.000002 BFGS: 1595 15:40:07 -1520.014560 0.000001 BFGS: 1596 15:40:07 -1520.014560 0.000001 BFGS: 1597 15:40:07 -1520.014560 0.000001 BFGS: 1598 15:40:07 -1520.014560 0.000000 BFGS: 1599 15:40:07 -1520.014560 0.000000 BFGS: 1600 15:40:08 -1520.014560 0.000000 BFGS: 1601 15:40:08 -1520.014560 0.000000 BFGS: 1602 15:40:08 -1520.014560 0.000000 BFGS: 1603 15:40:08 -1520.014560 0.000000 BFGS: 1604 15:40:08 -1520.014560 0.000000 BFGS: 1605 15:40:09 -1520.014560 0.000000 BFGS: 1606 15:40:09 -1520.014560 0.000000 BFGS: 1607 15:40:09 -1520.014560 0.000000 BFGS: 1608 15:40:09 -1520.014560 0.000000 BFGS: 1609 15:40:09 -1520.014560 0.000000 BFGS: 1610 15:40:10 -1520.014560 0.000000 BFGS: 1611 15:40:10 -1520.014560 0.000000 BFGS: 1612 15:40:10 -1520.014560 0.000000 BFGS: 1613 15:40:10 -1520.014560 0.000000 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