element(s): ['O', 'Si'] AFLOW prototype label: A2B_aP36_1_24a_12a 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', 'x25', 'y25', 'z25', 'x26', 'y26', 'z26', 'x27', 'y27', 'z27', 'x28', 'y28', 'z28', 'x29', 'y29', 'z29', 'x30', 'y30', 'z30', 'x31', 'y31', 'z31', 'x32', 'y32', 'z32', 'x33', 'y33', 'z33', 'x34', 'y34', 'z34', 'x35', 'y35', 'z35', 'x36', 'y36', 'z36'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.2029', '0.99626205', '0.97546426', '81.0235', '81.8096', '111.5295', '0.34374528', '0.99602032', '0.77614801', '0.78881136', '0.77053989', '0.70147415', '0.93541725', '0.69318368', '0.46658703', '0.6947163', '0.92515016', '0.48308027', '0.18920172', '0.93709847', '0.28455709', '0.92578639', '0.19061704', '0.30085764', '0.014614409', '0.70135205', '0.16715655', '0.6819644', '0.015721574', '0.19189205', '0.89605887', '0.90292997', '0.2507981', '0.86986121', '0.52215252', '0.75014031', '0.53919995', '0.84121942', '0.77507747', '0.12040687', '0.10333034', '0.72943308', '0.1455525', '0.4893809', '0.22514287', '0.48233134', '0.16515782', '0.20147031', '0.0085589079', '0.31566519', '0.8008872', '0.82974651', '0.075752905', '0.6902728', '0.096189457', '0.81866732', '0.67292293', '0.089855662', '0.31238523', '0.50582191', '0.32017407', '0.091111809', '0.49055898', '0.96781271', '0.47376119', '0.01369389', '0.47516713', '0.96482118', '0.014792641', '0.23619773', '0.24575878', '0.26350276', '0.71476512', '0.25216001', '0.95626713', '0.2573297', '0.70631804', '0.96052925', '0.0089470428', '0.80840671', '0.29297487', '0.79967719', '0.0091046976', '0.30707324', '0.92290903', '0.70163428', '0.64795855', '0.71332266', '0.90349169', '0.66241852', '0.097396024', '0.59316825', '0.091102522', '0.58948222', '0.10027576', '0.090488242', '0.21970298', '0.0018054266', '0.66690965', '0.012212492', '0.20156693', '0.68082043', '0.30661476', '0.10982259', '0.31003537', '0.099190172', '0.30898777', '0.32377132', '0.4045415', '0.87806275', '0.88190789', '0.89105908', '0.39204733', '0.88074496'] 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', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.34374528 0.99602032 0.77614801] [0.78881136 0.77053989 0.70147415] [0.93541725 0.69318368 0.46658703] [0.6947163 0.92515016 0.48308027] [0.18920172 0.93709847 0.28455709] [0.92578639 0.19061704 0.30085764] [0.01461441 0.70135205 0.16715655] [0.6819644 0.01572157 0.19189205] [0.89605887 0.90292997 0.2507981 ] [0.86986121 0.52215252 0.75014031] [0.53919995 0.84121942 0.77507747] [0.12040687 0.10333034 0.72943308] [0.1455525 0.4893809 0.22514287] [0.48233134 0.16515782 0.20147031] [0.00855891 0.31566519 0.8008872 ] [0.82974651 0.0757529 0.6902728 ] [0.09618946 0.81866732 0.67292293] [0.08985566 0.31238523 0.50582191] [0.32017407 0.09111181 0.49055898] [0.96781271 0.47376119 0.01369389] [0.47516713 0.96482118 0.01479264] [0.23619773 0.24575878 0.26350276] [0.71476512 0.25216001 0.95626713] [0.2573297 0.70631804 0.96052925] [0.00894704 0.80840671 0.29297487] [0.79967719 0.0091047 0.30707324] [0.92290903 0.70163428 0.64795855] [0.71332266 0.90349169 0.66241852] [0.09739602 0.59316825 0.09110252] [0.58948222 0.10027576 0.09048824] [0.21970298 0.00180543 0.66690965] [0.01221249 0.20156693 0.68082043] [0.30661476 0.10982259 0.31003537] [0.09919017 0.30898777 0.32377132] [0.4045415 0.87806275 0.88190789] [0.89105908 0.39204733 0.88074496]] spacegroup = 1 cell = [[9.2029, 0, 0], [-3.3646581855687, 8.5288022338594, 0], [1.2789054331129, 2.0102841224013, 8.6551420005899]] ========================================= Step Time Energy fmax BFGS: 0 16:03:24 -151.189683 22.4125 BFGS: 1 16:03:24 -170.501826 22.5543 BFGS: 2 16:03:24 -188.873450 16.4612 BFGS: 3 16:03:25 -201.122523 22.0734 BFGS: 4 16:03:25 -212.850889 16.0875 BFGS: 5 16:03:25 -223.277940 10.0765 BFGS: 6 16:03:25 -228.903940 7.6115 BFGS: 7 16:03:25 -233.492254 7.1039 BFGS: 8 16:03:25 -237.098800 4.5542 BFGS: 9 16:03:25 -239.216671 4.4790 BFGS: 10 16:03:25 -240.517395 3.7306 BFGS: 11 16:03:25 -241.723557 4.6069 BFGS: 12 16:03:25 -242.988960 5.2286 BFGS: 13 16:03:25 -244.350471 5.7320 BFGS: 14 16:03:25 -245.777369 6.1674 BFGS: 15 16:03:25 -247.242354 6.5705 BFGS: 16 16:03:25 -248.719593 6.9799 BFGS: 17 16:03:25 -250.173888 7.3405 BFGS: 18 16:03:25 -251.572102 7.6382 BFGS: 19 16:03:25 -252.886384 8.3740 BFGS: 20 16:03:25 -254.106172 8.9436 BFGS: 21 16:03:25 -255.272106 9.2887 BFGS: 22 16:03:25 -256.477809 9.4107 BFGS: 23 16:03:25 -257.790152 9.3674 BFGS: 24 16:03:25 -259.211247 9.2124 BFGS: 25 16:03:25 -260.713125 9.3612 BFGS: 26 16:03:25 -262.265030 9.7117 BFGS: 27 16:03:25 -263.845054 9.9617 BFGS: 28 16:03:25 -265.437984 10.2633 BFGS: 29 16:03:25 -266.972992 10.8207 BFGS: 30 16:03:25 -268.438268 10.1411 BFGS: 31 16:03:25 -269.880358 10.6200 BFGS: 32 16:03:25 -271.310813 10.1058 BFGS: 33 16:03:25 -272.729105 9.9393 BFGS: 34 16:03:25 -274.146868 9.7652 BFGS: 35 16:03:25 -275.564649 9.5980 BFGS: 36 16:03:25 -276.980818 9.4382 BFGS: 37 16:03:25 -278.385784 9.1857 BFGS: 38 16:03:25 -279.779941 9.0466 BFGS: 39 16:03:25 -281.171171 8.4733 BFGS: 40 16:03:25 -282.558096 8.6629 BFGS: 41 16:03:25 -283.948816 8.2627 BFGS: 42 16:03:25 -285.346723 8.2753 BFGS: 43 16:03:25 -286.743099 8.1518 BFGS: 44 16:03:25 -288.148642 8.3014 BFGS: 45 16:03:25 -289.564395 8.9757 BFGS: 46 16:03:25 -290.990658 9.2117 BFGS: 47 16:03:25 -292.444186 9.4495 BFGS: 48 16:03:25 -293.920500 9.2935 BFGS: 49 16:03:25 -295.418844 9.3367 BFGS: 50 16:03:25 -296.938409 10.2934 BFGS: 51 16:03:25 -298.473992 11.8155 BFGS: 52 16:03:25 -300.030094 13.4844 BFGS: 53 16:03:25 -301.608258 15.1245 BFGS: 54 16:03:26 -303.204582 16.9596 BFGS: 55 16:03:26 -304.812242 18.5846 BFGS: 56 16:03:26 -306.398374 20.3382 BFGS: 57 16:03:26 -307.967262 21.4298 BFGS: 58 16:03:26 -309.501896 23.5521 BFGS: 59 16:03:26 -311.004992 21.4922 BFGS: 60 16:03:26 -312.499026 24.4986 BFGS: 61 16:03:26 -314.007430 23.7515 BFGS: 62 16:03:26 -315.523733 23.6388 BFGS: 63 16:03:26 -317.050108 23.3312 BFGS: 64 16:03:26 -318.627821 22.8921 BFGS: 65 16:03:26 -320.033958 20.7640 BFGS: 66 16:03:26 -321.562234 19.9076 BFGS: 67 16:03:26 -323.063970 18.7025 BFGS: 68 16:03:26 -324.558346 17.7593 BFGS: 69 16:03:26 -326.050877 18.6813 BFGS: 70 16:03:26 -327.543135 20.5830 BFGS: 71 16:03:26 -329.033359 22.4614 BFGS: 72 16:03:26 -330.526904 23.9536 BFGS: 73 16:03:26 -331.981708 26.3993 BFGS: 74 16:03:26 -333.476918 26.3591 BFGS: 75 16:03:26 -334.911894 28.3390 BFGS: 76 16:03:26 -336.356196 27.7911 BFGS: 77 16:03:26 -337.783867 27.9330 BFGS: 78 16:03:26 -339.212909 28.0010 BFGS: 79 16:03:26 -340.619533 28.5940 BFGS: 80 16:03:26 -342.054394 28.5320 BFGS: 81 16:03:26 -343.467719 29.8255 BFGS: 82 16:03:26 -344.893205 29.3283 BFGS: 83 16:03:26 -346.301320 30.0856 BFGS: 84 16:03:26 -347.714656 29.8871 BFGS: 85 16:03:26 -349.106383 29.7039 BFGS: 86 16:03:26 -350.509557 29.7365 BFGS: 87 16:03:26 -351.900807 29.0420 BFGS: 88 16:03:26 -353.295771 28.7637 BFGS: 89 16:03:26 -354.684035 28.1922 BFGS: 90 16:03:26 -356.077836 27.3924 BFGS: 91 16:03:26 -357.462610 26.6031 BFGS: 92 16:03:26 -358.833148 26.3030 BFGS: 93 16:03:26 -360.213871 24.9260 BFGS: 94 16:03:26 -361.577965 24.3417 BFGS: 95 16:03:26 -362.900960 23.5349 BFGS: 96 16:03:26 -364.198513 23.0493 BFGS: 97 16:03:27 -365.355637 22.7402 BFGS: 98 16:03:27 -366.504416 22.0562 BFGS: 99 16:03:27 -367.609104 21.5420 BFGS: 100 16:03:27 -368.729420 21.0042 BFGS: 101 16:03:27 -369.846436 20.4638 BFGS: 102 16:03:27 -370.967318 19.8458 BFGS: 103 16:03:27 -372.071028 19.2504 BFGS: 104 16:03:27 -373.177722 18.5618 BFGS: 105 16:03:27 -374.259340 17.8908 BFGS: 106 16:03:27 -375.334738 19.6595 BFGS: 107 16:03:27 -376.396052 21.1700 BFGS: 108 16:03:27 -377.456081 22.7337 BFGS: 109 16:03:27 -378.507363 24.0925 BFGS: 110 16:03:27 -379.563172 25.2524 BFGS: 111 16:03:27 -380.608326 26.1750 BFGS: 112 16:03:27 -381.646210 27.6232 BFGS: 113 16:03:27 -382.689639 27.3968 BFGS: 114 16:03:27 -383.709126 28.5468 BFGS: 115 16:03:27 -384.738754 28.5946 BFGS: 116 16:03:27 -385.762849 28.8913 BFGS: 117 16:03:27 -386.789135 28.9470 BFGS: 118 16:03:27 -387.815856 28.9548 BFGS: 119 16:03:27 -388.842684 28.8417 BFGS: 120 16:03:27 -389.868035 28.6936 BFGS: 121 16:03:27 -390.892122 28.4582 BFGS: 122 16:03:27 -391.914544 28.2255 BFGS: 123 16:03:27 -392.935920 27.9180 BFGS: 124 16:03:27 -393.957542 27.6462 BFGS: 125 16:03:27 -394.977304 27.3346 BFGS: 126 16:03:27 -396.001602 27.0018 BFGS: 127 16:03:27 -397.022290 26.6961 BFGS: 128 16:03:27 -398.049664 26.2939 BFGS: 129 16:03:27 -399.073304 25.9460 BFGS: 130 16:03:27 -400.102690 25.5120 BFGS: 131 16:03:27 -401.130766 25.0743 BFGS: 132 16:03:27 -402.161854 24.6089 BFGS: 133 16:03:28 -403.192065 24.0588 BFGS: 134 16:03:28 -404.223265 24.3303 BFGS: 135 16:03:28 -405.252629 25.5390 BFGS: 136 16:03:28 -406.282570 27.0308 BFGS: 137 16:03:28 -407.308653 28.0878 BFGS: 138 16:03:28 -408.335992 29.4394 BFGS: 139 16:03:28 -409.358841 30.4818 BFGS: 140 16:03:28 -410.383124 31.4879 BFGS: 141 16:03:28 -411.403886 32.5154 BFGS: 142 16:03:28 -412.427575 33.2070 BFGS: 143 16:03:28 -413.448906 34.1109 BFGS: 144 16:03:28 -414.472328 34.5762 BFGS: 145 16:03:28 -415.494196 35.3172 BFGS: 146 16:03:28 -416.516576 35.5829 BFGS: 147 16:03:28 -417.538242 36.2004 BFGS: 148 16:03:28 -418.557734 36.2821 BFGS: 149 16:03:28 -419.577818 36.8292 BFGS: 150 16:03:28 -420.593499 36.7935 BFGS: 151 16:03:28 -421.613949 37.2411 BFGS: 152 16:03:28 -422.629481 37.2439 BFGS: 153 16:03:28 -423.651398 37.5093 BFGS: 154 16:03:28 -424.670507 37.6308 BFGS: 155 16:03:28 -425.696241 37.7097 BFGS: 156 16:03:28 -426.720356 37.9078 BFGS: 157 16:03:28 -427.747927 37.8967 BFGS: 158 16:03:28 -428.775974 38.0433 BFGS: 159 16:03:28 -429.802744 38.0480 BFGS: 160 16:03:28 -430.830584 38.0903 BFGS: 161 16:03:28 -431.852139 38.1988 BFGS: 162 16:03:28 -432.872877 38.2725 BFGS: 163 16:03:28 -433.885784 38.8489 BFGS: 164 16:03:29 -434.891509 39.2579 BFGS: 165 16:03:29 -435.899950 39.4541 BFGS: 166 16:03:29 -436.897649 39.9043 BFGS: 167 16:03:29 -437.901939 39.9094 BFGS: 168 16:03:29 -438.899414 40.1929 BFGS: 169 16:03:29 -439.899922 40.1346 BFGS: 170 16:03:29 -440.894922 40.2442 BFGS: 171 16:03:29 -441.891966 40.1446 BFGS: 172 16:03:29 -442.883392 40.0251 BFGS: 173 16:03:29 -443.877432 39.9349 BFGS: 174 16:03:29 -444.868659 40.6489 BFGS: 175 16:03:29 -445.861545 41.7601 BFGS: 176 16:03:29 -446.852714 42.5828 BFGS: 177 16:03:29 -447.842811 43.8915 BFGS: 178 16:03:29 -448.831823 44.6383 BFGS: 179 16:03:29 -449.819489 45.7641 BFGS: 180 16:03:29 -450.805409 46.5731 BFGS: 181 16:03:29 -451.791530 47.5928 BFGS: 182 16:03:29 -452.776377 48.3819 BFGS: 183 16:03:29 -453.763153 49.2767 BFGS: 184 16:03:29 -454.750810 50.0595 BFGS: 185 16:03:29 -455.741695 50.8325 BFGS: 186 16:03:29 -456.734204 51.5674 BFGS: 187 16:03:29 -457.730302 52.2292 BFGS: 188 16:03:29 -458.727308 52.9000 BFGS: 189 16:03:29 -459.729193 53.6732 BFGS: 190 16:03:30 -460.733338 55.1787 BFGS: 191 16:03:30 -461.741714 56.5076 BFGS: 192 16:03:30 -462.756402 57.9038 BFGS: 193 16:03:30 -463.773062 59.2602 BFGS: 194 16:03:30 -464.799292 60.4544 BFGS: 195 16:03:30 -465.827258 61.7916 BFGS: 196 16:03:30 -466.865305 62.8972 BFGS: 197 16:03:30 -467.913046 64.0298 BFGS: 198 16:03:30 -468.969369 65.0701 BFGS: 199 16:03:30 -470.039581 66.0540 BFGS: 200 16:03:30 -471.119373 66.8926 BFGS: 201 16:03:30 -472.209727 67.8648 BFGS: 202 16:03:30 -473.307712 68.4592 BFGS: 203 16:03:30 -474.413355 69.3966 BFGS: 204 16:03:30 -475.525727 69.7960 BFGS: 205 16:03:30 -476.644609 70.5337 BFGS: 206 16:03:30 -477.768783 70.9846 BFGS: 207 16:03:30 -478.898519 71.3363 BFGS: 208 16:03:30 -480.033178 71.8858 BFGS: 209 16:03:30 -481.174090 71.9398 BFGS: 210 16:03:30 -482.318140 72.3184 BFGS: 211 16:03:30 -483.465727 72.4388 BFGS: 212 16:03:30 -484.613305 72.5595 BFGS: 213 16:03:30 -485.761744 72.5951 BFGS: 214 16:03:30 -486.909553 72.5540 BFGS: 215 16:03:30 -488.058253 72.5002 BFGS: 216 16:03:30 -489.204403 72.3592 BFGS: 217 16:03:31 -490.351322 72.2076 BFGS: 218 16:03:31 -491.495957 72.0092 BFGS: 219 16:03:31 -492.641271 71.7476 BFGS: 220 16:03:31 -493.783874 71.5297 BFGS: 221 16:03:31 -494.927643 71.1434 BFGS: 222 16:03:31 -496.067953 70.9065 BFGS: 223 16:03:31 -497.209174 70.4761 BFGS: 224 16:03:31 -498.348363 70.1720 BFGS: 225 16:03:31 -499.487809 71.0204 BFGS: 226 16:03:31 -500.626277 71.9216 BFGS: 227 16:03:31 -501.764298 72.9467 BFGS: 228 16:03:31 -502.901857 73.6754 BFGS: 229 16:03:31 -504.038554 74.6987 BFGS: 230 16:03:31 -505.173855 75.4867 BFGS: 231 16:03:31 -506.309688 76.2756 BFGS: 232 16:03:31 -507.445306 77.1590 BFGS: 233 16:03:31 -508.581224 77.7835 BFGS: 234 16:03:31 -509.717068 78.6535 BFGS: 235 16:03:31 -510.852149 79.1917 BFGS: 236 16:03:31 -511.989681 79.9670 BFGS: 237 16:03:31 -513.129882 80.3714 BFGS: 238 16:03:31 -514.274660 81.0345 BFGS: 239 16:03:31 -515.422226 81.5417 BFGS: 240 16:03:31 -516.574352 81.8173 BFGS: 241 16:03:32 -517.730774 82.4601 BFGS: 242 16:03:32 -518.894340 82.7528 BFGS: 243 16:03:32 -520.063685 83.1336 BFGS: 244 16:03:32 -521.244980 83.6061 BFGS: 245 16:03:32 -522.425017 83.9409 BFGS: 246 16:03:32 -523.619245 84.3060 BFGS: 247 16:03:32 -524.811446 84.7582 BFGS: 248 16:03:32 -526.014996 85.0620 BFGS: 249 16:03:32 -527.219496 85.4444 BFGS: 250 16:03:32 -528.429505 85.8134 BFGS: 251 16:03:32 -529.643211 86.0851 BFGS: 252 16:03:32 -530.861869 86.3764 BFGS: 253 16:03:32 -532.082767 86.7170 BFGS: 254 16:03:32 -533.310498 86.7886 BFGS: 255 16:03:32 -534.539136 87.1026 BFGS: 256 16:03:32 -535.778618 87.2012 BFGS: 257 16:03:32 -537.028677 87.2641 BFGS: 258 16:03:32 -538.291816 87.3167 BFGS: 259 16:03:32 -539.564999 87.3553 BFGS: 260 16:03:32 -540.850029 87.1745 BFGS: 261 16:03:32 -542.145467 87.1406 BFGS: 262 16:03:32 -543.453573 86.9115 BFGS: 263 16:03:33 -544.769923 86.6541 BFGS: 264 16:03:33 -546.096380 86.4253 BFGS: 265 16:03:33 -547.434071 86.0021 BFGS: 266 16:03:33 -548.775812 85.6409 BFGS: 267 16:03:33 -550.138558 85.1810 BFGS: 268 16:03:33 -551.497093 84.6032 BFGS: 269 16:03:33 -552.892196 84.1258 BFGS: 270 16:03:33 -554.288608 83.4733 BFGS: 271 16:03:33 -555.732375 82.7932 BFGS: 272 16:03:33 -557.223803 82.3316 BFGS: 273 16:03:33 -558.771690 81.7361 BFGS: 274 16:03:33 -560.395853 80.9617 BFGS: 275 16:03:33 -562.038532 80.1051 BFGS: 276 16:03:33 -563.719359 79.5277 BFGS: 277 16:03:33 -565.421745 79.1442 BFGS: 278 16:03:33 -567.175267 79.0014 BFGS: 279 16:03:33 -568.980030 81.8431 BFGS: 280 16:03:33 -570.819200 85.1014 BFGS: 281 16:03:33 -572.737757 87.4609 BFGS: 282 16:03:33 -574.703762 89.9727 BFGS: 283 16:03:33 -576.766575 92.3146 BFGS: 284 16:03:33 -578.948151 93.9066 BFGS: 285 16:03:34 -581.200787 95.5502 BFGS: 286 16:03:34 -583.582807 96.5980 BFGS: 287 16:03:34 -586.045317 96.9593 BFGS: 288 16:03:34 -588.576830 97.3442 BFGS: 289 16:03:34 -591.231650 96.7849 BFGS: 290 16:03:34 -593.913425 96.3023 BFGS: 291 16:03:34 -596.698906 94.9518 BFGS: 292 16:03:34 -599.546101 93.9221 BFGS: 293 16:03:34 -602.453973 91.8947 BFGS: 294 16:03:34 -605.447504 90.0782 BFGS: 295 16:03:34 -608.539725 87.8990 BFGS: 296 16:03:34 -611.670253 85.1479 BFGS: 297 16:03:34 -614.924114 82.5243 BFGS: 298 16:03:34 -618.231941 79.5930 BFGS: 299 16:03:34 -621.592613 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937 16:04:25 -1115.175172 4.1037 BFGS: 938 16:04:25 -1115.194852 4.1017 BFGS: 939 16:04:25 -1115.212281 4.0996 BFGS: 940 16:04:25 -1115.230262 4.0904 BFGS: 941 16:04:25 -1115.246062 4.0801 BFGS: 942 16:04:25 -1115.262330 4.0612 BFGS: 943 16:04:25 -1115.276438 4.0386 BFGS: 944 16:04:25 -1115.290780 4.0098 BFGS: 945 16:04:25 -1115.303493 3.9674 BFGS: 946 16:04:25 -1115.316103 3.9175 BFGS: 947 16:04:25 -1115.328207 3.8449 BFGS: 948 16:04:25 -1115.340168 3.7619 BFGS: 949 16:04:26 -1115.355291 3.5961 BFGS: 950 16:04:26 -1115.372338 3.5153 BFGS: 951 16:04:26 -1115.394977 3.4867 BFGS: 952 16:04:26 -1115.416989 3.4625 BFGS: 953 16:04:26 -1115.430913 3.4420 BFGS: 954 16:04:26 -1115.444159 3.4518 BFGS: 955 16:04:26 -1115.456612 3.4562 BFGS: 956 16:04:26 -1115.468741 3.4955 BFGS: 957 16:04:26 -1115.481416 3.5182 BFGS: 958 16:04:26 -1115.494648 3.5665 BFGS: 959 16:04:26 -1115.509746 3.6032 BFGS: 960 16:04:26 -1115.526719 3.6483 BFGS: 961 16:04:26 -1115.546836 3.6945 BFGS: 962 16:04:27 -1115.569748 3.7256 BFGS: 963 16:04:27 -1115.595269 3.7810 BFGS: 964 16:04:27 -1115.623494 3.7652 BFGS: 965 16:04:27 -1115.652642 3.8005 BFGS: 966 16:04:27 -1115.683101 3.7733 BFGS: 967 16:04:27 -1115.713449 3.8225 BFGS: 968 16:04:27 -1115.744124 3.8467 BFGS: 969 16:04:27 -1115.774603 3.8831 BFGS: 970 16:04:27 -1115.805053 3.8928 BFGS: 971 16:04:27 -1115.835601 3.9162 BFGS: 972 16:04:27 -1115.865760 3.9113 BFGS: 973 16:04:27 -1115.896070 3.9229 BFGS: 974 16:04:28 -1115.925942 3.9007 BFGS: 975 16:04:28 -1115.956076 3.9030 BFGS: 976 16:04:28 -1115.985528 3.8681 BFGS: 977 16:04:28 -1116.015355 3.8574 BFGS: 978 16:04:28 -1116.044071 3.8341 BFGS: 979 16:04:28 -1116.073004 3.9032 BFGS: 980 16:04:28 -1116.100786 3.9417 BFGS: 981 16:04:28 -1116.128324 3.9928 BFGS: 982 16:04:28 -1116.154718 4.0243 BFGS: 983 16:04:28 -1116.180393 4.0557 BFGS: 984 16:04:28 -1116.204480 4.0825 BFGS: 985 16:04:28 -1116.227644 4.0910 BFGS: 986 16:04:28 -1116.248959 4.1097 BFGS: 987 16:04:29 -1116.268807 4.0962 BFGS: 988 16:04:29 -1116.286807 4.1069 BFGS: 989 16:04:29 -1116.302680 4.0715 BFGS: 990 16:04:29 -1116.316967 4.0663 BFGS: 991 16:04:29 -1116.328694 4.0087 BFGS: 992 16:04:29 -1116.339043 3.9805 BFGS: 993 16:04:29 -1116.346984 3.8992 BFGS: 994 16:04:29 -1116.354327 3.8218 BFGS: 995 16:04:29 -1116.360713 3.7140 BFGS: 996 16:04:29 -1116.369568 3.5021 BFGS: 997 16:04:29 -1116.381332 3.3994 BFGS: 998 16:04:29 -1116.397437 3.0317 BFGS: 999 16:04:30 -1116.411132 3.1577 BFGS: 1000 16:04:30 -1116.423462 3.0713 BFGS: 1001 16:04:30 -1116.434090 3.0918 BFGS: 1002 16:04:30 -1116.443775 3.1072 BFGS: 1003 16:04:30 -1116.452891 3.1065 BFGS: 1004 16:04:30 -1116.461723 3.1134 BFGS: 1005 16:04:30 -1116.470237 3.1079 BFGS: 1006 16:04:30 -1116.478589 3.1092 BFGS: 1007 16:04:30 -1116.486628 3.1008 BFGS: 1008 16:04:30 -1116.494572 3.0985 BFGS: 1009 16:04:30 -1116.502163 3.0872 BFGS: 1010 16:04:30 -1116.509676 3.0810 BFGS: 1011 16:04:30 -1116.516852 3.0664 BFGS: 1012 16:04:31 -1116.523946 3.0591 BFGS: 1013 16:04:31 -1116.530633 3.0423 BFGS: 1014 16:04:31 -1116.537304 3.0335 BFGS: 1015 16:04:31 -1116.543406 3.0137 BFGS: 1016 16:04:31 -1116.549568 3.0050 BFGS: 1017 16:04:31 -1116.555145 2.9833 BFGS: 1018 16:04:31 -1116.560726 2.9720 BFGS: 1019 16:04:31 -1116.565776 2.9502 BFGS: 1020 16:04:31 -1116.570843 2.9263 BFGS: 1021 16:04:31 -1116.575224 2.9015 BFGS: 1022 16:04:31 -1116.579582 2.8812 BFGS: 1023 16:04:31 -1116.583488 2.8594 BFGS: 1024 16:04:32 -1116.587210 2.8390 BFGS: 1025 16:04:32 -1116.590586 2.8171 BFGS: 1026 16:04:32 -1116.593763 2.7963 BFGS: 1027 16:04:32 -1116.596664 2.7727 BFGS: 1028 16:04:32 -1116.599406 2.7502 BFGS: 1029 16:04:32 -1116.601930 2.7252 BFGS: 1030 16:04:32 -1116.604423 2.7014 BFGS: 1031 16:04:32 -1116.606827 2.6748 BFGS: 1032 16:04:32 -1116.609382 2.6495 BFGS: 1033 16:04:32 -1116.611982 2.6196 BFGS: 1034 16:04:32 -1116.614962 2.5938 BFGS: 1035 16:04:32 -1116.618054 2.5594 BFGS: 1036 16:04:32 -1116.621716 2.5336 BFGS: 1037 16:04:33 -1116.625480 2.4950 BFGS: 1038 16:04:33 -1116.629912 2.4655 BFGS: 1039 16:04:33 -1116.634478 2.4255 BFGS: 1040 16:04:33 -1116.639653 2.3917 BFGS: 1041 16:04:33 -1116.644984 2.3511 BFGS: 1042 16:04:33 -1116.650844 2.3123 BFGS: 1043 16:04:33 -1116.656818 2.2699 BFGS: 1044 16:04:33 -1116.663242 2.2286 BFGS: 1045 16:04:33 -1116.669746 2.1830 BFGS: 1046 16:04:33 -1116.676410 2.1473 BFGS: 1047 16:04:33 -1116.683550 2.1027 BFGS: 1048 16:04:33 -1116.690616 2.0595 BFGS: 1049 16:04:33 -1116.697950 2.0136 BFGS: 1050 16:04:34 -1116.705278 1.9654 BFGS: 1051 16:04:34 -1116.712797 1.9171 BFGS: 1052 16:04:34 -1116.720201 1.8665 BFGS: 1053 16:04:34 -1116.727771 1.8179 BFGS: 1054 16:04:34 -1116.735200 1.7664 BFGS: 1055 16:04:34 -1116.742794 1.7170 BFGS: 1056 16:04:34 -1116.750132 1.6667 BFGS: 1057 16:04:34 -1116.757657 1.6180 BFGS: 1058 16:04:34 -1116.764769 1.5691 BFGS: 1059 16:04:34 -1116.772155 1.5231 BFGS: 1060 16:04:34 -1116.778969 1.4780 BFGS: 1061 16:04:34 -1116.786038 1.4332 BFGS: 1062 16:04:35 -1116.792621 1.3922 BFGS: 1063 16:04:35 -1116.799256 1.3526 BFGS: 1064 16:04:35 -1116.805488 1.3154 BFGS: 1065 16:04:35 -1116.811681 1.2780 BFGS: 1066 16:04:35 -1116.817544 1.2441 BFGS: 1067 16:04:35 -1116.823172 1.2106 BFGS: 1068 16:04:35 -1116.828509 1.1784 BFGS: 1069 16:04:35 -1116.833564 1.1458 BFGS: 1070 16:04:35 -1116.838285 1.1132 BFGS: 1071 16:04:35 -1116.842641 1.0778 BFGS: 1072 16:04:35 -1116.846648 1.0406 BFGS: 1073 16:04:35 -1116.850221 0.9977 BFGS: 1074 16:04:35 -1116.853448 0.9497 BFGS: 1075 16:04:36 -1116.856164 0.8906 BFGS: 1076 16:04:36 -1116.858538 0.8202 BFGS: 1077 16:04:36 -1116.860566 0.7322 BFGS: 1078 16:04:36 -1116.862588 0.6487 BFGS: 1079 16:04:36 -1116.864917 0.5893 BFGS: 1080 16:04:36 -1116.867161 0.5589 BFGS: 1081 16:04:36 -1116.869404 0.5423 BFGS: 1082 16:04:36 -1116.871596 0.5287 BFGS: 1083 16:04:36 -1116.873760 0.5167 BFGS: 1084 16:04:36 -1116.875887 0.4992 BFGS: 1085 16:04:36 -1116.877962 0.4768 BFGS: 1086 16:04:36 -1116.879991 0.4449 BFGS: 1087 16:04:36 -1116.881983 0.3973 BFGS: 1088 16:04:37 -1116.883929 0.3279 BFGS: 1089 16:04:37 -1116.885818 0.2203 BFGS: 1090 16:04:37 -1116.886633 0.2060 BFGS: 1091 16:04:37 -1116.887213 0.2308 BFGS: 1092 16:04:37 -1116.887313 0.2490 BFGS: 1093 16:04:37 -1116.887355 0.2496 BFGS: 1094 16:04:37 -1116.887411 0.2538 BFGS: 1095 16:04:37 -1116.887456 0.2556 BFGS: 1096 16:04:37 -1116.887489 0.2608 BFGS: 1097 16:04:37 -1116.887518 0.2635 BFGS: 1098 16:04:37 -1116.887546 0.2656 BFGS: 1099 16:04:37 -1116.887577 0.2654 BFGS: 1100 16:04:38 -1116.887607 0.2618 BFGS: 1101 16:04:38 -1116.887636 0.2588 BFGS: 1102 16:04:38 -1116.887670 0.2540 BFGS: 1103 16:04:38 -1116.887718 0.2528 BFGS: 1104 16:04:38 -1116.887789 0.2649 BFGS: 1105 16:04:38 -1116.887892 0.2814 BFGS: 1106 16:04:38 -1116.888043 0.2908 BFGS: 1107 16:04:38 -1116.888267 0.2975 BFGS: 1108 16:04:38 -1116.888627 0.2716 BFGS: 1109 16:04:38 -1116.889091 0.2314 BFGS: 1110 16:04:38 -1116.889599 0.1480 BFGS: 1111 16:04:38 -1116.890029 0.1227 BFGS: 1112 16:04:38 -1116.890342 0.0896 BFGS: 1113 16:04:39 -1116.890561 0.0556 BFGS: 1114 16:04:39 -1116.890680 0.0405 BFGS: 1115 16:04:39 -1116.890729 0.0267 BFGS: 1116 16:04:39 -1116.890750 0.0202 BFGS: 1117 16:04:39 -1116.890759 0.0124 BFGS: 1118 16:04:39 -1116.890764 0.0081 BFGS: 1119 16:04:39 -1116.890765 0.0055 BFGS: 1120 16:04:39 -1116.890766 0.0043 BFGS: 1121 16:04:39 -1116.890766 0.0032 BFGS: 1122 16:04:39 -1116.890766 0.0018 BFGS: 1123 16:04:39 -1116.890766 0.0013 BFGS: 1124 16:04:39 -1116.890766 0.0007 BFGS: 1125 16:04:40 -1116.890766 0.0006 BFGS: 1126 16:04:40 -1116.890766 0.0004 BFGS: 1127 16:04:40 -1116.890766 0.0002 BFGS: 1128 16:04:40 -1116.890766 0.0002 BFGS: 1129 16:04:40 -1116.890767 0.0001 BFGS: 1130 16:04:40 -1116.890767 0.0001 BFGS: 1131 16:04:40 -1116.890767 0.0000 BFGS: 1132 16:04:40 -1116.890767 0.0000 BFGS: 1133 16:04:40 -1116.890767 0.0000 BFGS: 1134 16:04:40 -1116.890767 0.0000 BFGS: 1135 16:04:40 -1116.890767 0.0000 BFGS: 1136 16:04:40 -1116.890767 0.0000 BFGS: 1137 16:04:40 -1116.890767 0.0000 BFGS: 1138 16:04:41 -1116.890767 0.0000 BFGS: 1139 16:04:41 -1116.890767 0.0000 BFGS: 1140 16:04:41 -1116.890767 0.0000 BFGS: 1141 16:04:41 -1116.890767 0.0000 BFGS: 1142 16:04:41 -1116.890767 0.0000 BFGS: 1143 16:04:41 -1116.890767 0.0000 BFGS: 1144 16:04:41 -1116.890767 0.0000 BFGS: 1145 16:04:41 -1116.890767 0.0000 BFGS: 1146 16:04:41 -1116.890767 0.0000 BFGS: 1147 16:04:41 -1116.890767 0.0000 BFGS: 1148 16:04:41 -1116.890767 0.0000 BFGS: 1149 16:04:41 -1116.890767 0.0000 BFGS: 1150 16:04:42 -1116.890767 0.0000 BFGS: 1151 16:04:42 -1116.890767 0.0000 BFGS: 1152 16:04:42 -1116.890767 0.0000 BFGS: 1153 16:04:42 -1116.890767 0.0000 BFGS: 1154 16:04:42 -1116.890767 0.0000 BFGS: 1155 16:04:42 -1116.890767 0.0000 BFGS: 1156 16:04:42 -1116.890767 0.0000 BFGS: 1157 16:04:42 -1116.890767 0.0000 BFGS: 1158 16:04:42 -1116.890767 0.0000 BFGS: 1159 16:04:42 -1116.890767 0.0000 BFGS: 1160 16:04:42 -1116.890767 0.0000 BFGS: 1161 16:04:42 -1116.890767 0.0000 BFGS: 1162 16:04:42 -1116.890767 0.0000 BFGS: 1163 16:04:43 -1116.890767 0.0000 Minimization converged after 1163 steps. Maximum force component: 1.3215532645646788e-08 eV/Angstrom Maximum stress component: 2.3942047176623747e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.59097186 0.32936933 0.92533186] [0.65822351 0.61307531 0.74931188] [0.03507669 0.5492974 0.23485581] [0.60479502 0.89038762 0.59909246] [0.3441837 0.20256802 0.99741491] [0.66406034 0.99243466 0.34400846] [0.09521397 0.67073469 0.98471976] [0.5492163 0.18959834 0.16946784] [0.99269763 0.83228137 0.09764301] [0.03517584 0.54623396 0.4612285 ] [0.51284991 0.33507186 0.3135781 ] [0.20599331 0.44603467 0.92716236] [0.45070685 0.59093035 0.18916144] [0.31812722 0.22770696 0.20893296] [0.22656635 0.47846245 0.13997579] [0.5613355 0.76773629 0.8539437 ] [0.84418268 0.66417931 0.30090476] [0.22704201 0.49539315 0.61446252] [0.19173507 0.24623974 0.81442012] [0.41023079 0.46397428 0.78551643] [0.21118032 0.96288411 0.94706087] [0.44471781 0.04350894 0.41852713] [0.351788 0.74844256 0.98829337] [0.43876045 0.47703514 0.01034465] [0.26957824 0.84102998 0.26058918] [0.92117379 0.8392526 0.49867304] [0.54678239 0.5989768 0.47271959] [0.79294584 0.2638216 0.45274582] [0.76224471 0.53420693 0.06784312] [0.65219197 0.93411977 0.07257498] [0.92209733 0.96632355 0.79160376] [0.90754961 0.40586845 0.77536657] [0.26298978 0.79512068 0.69142992] [0.20152717 0.25499684 0.46735897] [0.49329006 0.14841713 0.73609322] [0.99131797 0.17291512 0.14691315]] cellpar = Cell([[4.9465700154038865, -0.43021767473724504, -0.8832948178840195], [-0.1413921532818366, 4.592037786068929, 1.1313449821206398], [1.1534117672624127, 0.9610631932058578, 5.519377009332888]]) forces = [[-5.25565378e-09 9.09320831e-09 -9.15056654e-09] [ 1.63515924e-09 2.81454025e-10 3.48904303e-09] [ 1.63589312e-09 1.95870659e-09 -1.08677368e-09] [ 4.03610993e-09 1.52283252e-09 6.23670712e-10] [ 2.28745398e-09 -9.31774318e-09 -2.20040034e-09] [ 3.22107476e-09 3.00978261e-09 -1.50285351e-09] [ 7.47218763e-09 -7.10239364e-09 1.86383604e-09] [ 2.02345560e-09 -1.85455967e-10 5.14778809e-09] [-5.12224922e-09 4.42001410e-09 2.36438181e-09] [ 1.32155326e-08 -3.70780682e-09 -1.30333686e-09] [ 1.04454137e-09 -5.31832110e-09 2.09778647e-09] [-1.12367008e-08 1.06642787e-08 3.27638461e-10] [ 1.84388512e-09 -1.18116885e-09 -4.97781755e-10] [-2.93982732e-09 6.49220319e-09 3.37979398e-09] [ 5.44139350e-09 -6.62491655e-09 -2.92986051e-09] [ 6.57405133e-09 -6.13812272e-09 -3.10570387e-09] [-1.13893416e-08 6.61169170e-09 -7.52607589e-09] [-1.06205797e-08 4.28887666e-09 -8.36224926e-11] [-1.80461662e-09 4.03266776e-09 3.52951005e-09] [-4.70382946e-09 -1.42087725e-09 -3.61408039e-09] [ 4.45693666e-10 2.05912867e-09 8.01215242e-09] [-5.27735558e-09 -1.57036107e-09 3.22377973e-09] [-3.21307289e-09 -1.28087497e-09 -9.10050237e-10] [ 5.19476628e-09 -8.11866383e-09 -2.21727194e-09] [ 1.08701495e-08 8.18910623e-09 4.32331018e-09] [ 9.08146629e-10 -7.04559622e-10 -6.03777439e-10] [-6.73639517e-10 2.60103368e-09 4.23154731e-09] [ 3.35922170e-09 -2.44397282e-09 -7.48368501e-10] [-9.31507096e-10 -2.00884814e-09 -3.14090175e-09] [-1.01410623e-08 2.39440113e-09 2.25713914e-09] [-5.29778924e-09 2.51850166e-09 3.17521768e-09] [ 4.32438210e-10 -3.30075221e-09 4.11510615e-09] [ 2.69033412e-10 1.50870126e-09 -1.04272522e-08] [ 8.48012460e-10 -5.85485811e-09 -3.30197575e-09] [ 3.21275148e-09 -8.02799333e-09 3.11419975e-09] [ 2.63623714e-09 2.66104965e-09 -9.25200258e-10]] stress = [ 1.03613589e-10 1.68833916e-10 2.32185225e-10 2.39420472e-10 -1.42065866e-10 7.12831811e-11] energy per atom = -31.024743513914125 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0