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 16:06:00 -151.189683 22.412541 BFGS: 1 16:06:00 -170.501826 22.554325 BFGS: 2 16:06:01 -188.873450 16.461226 BFGS: 3 16:06:01 -201.122523 22.073437 BFGS: 4 16:06:01 -212.850889 16.087501 BFGS: 5 16:06:01 -223.277940 10.076487 BFGS: 6 16:06:01 -228.903940 7.611471 BFGS: 7 16:06:01 -233.492254 7.103913 BFGS: 8 16:06:01 -237.098800 4.554181 BFGS: 9 16:06:02 -239.216671 4.478971 BFGS: 10 16:06:02 -240.517395 3.730590 BFGS: 11 16:06:02 -241.723557 4.606940 BFGS: 12 16:06:02 -242.988960 5.228586 BFGS: 13 16:06:02 -244.350471 5.731978 BFGS: 14 16:06:02 -245.777369 6.167419 BFGS: 15 16:06:02 -247.242354 6.570485 BFGS: 16 16:06:02 -248.719593 6.979924 BFGS: 17 16:06:02 -250.173888 7.340520 BFGS: 18 16:06:03 -251.572102 7.638182 BFGS: 19 16:06:03 -252.886384 8.374002 BFGS: 20 16:06:03 -254.106172 8.943572 BFGS: 21 16:06:03 -255.272106 9.288720 BFGS: 22 16:06:03 -256.477809 9.410699 BFGS: 23 16:06:03 -257.790152 9.367447 BFGS: 24 16:06:03 -259.211247 9.212361 BFGS: 25 16:06:04 -260.713125 9.361159 BFGS: 26 16:06:04 -262.265030 9.711705 BFGS: 27 16:06:04 -263.845054 9.961707 BFGS: 28 16:06:04 -265.437984 10.263342 BFGS: 29 16:06:04 -266.972992 10.820683 BFGS: 30 16:06:04 -268.438268 10.141117 BFGS: 31 16:06:04 -269.880358 10.620040 BFGS: 32 16:06:04 -271.310813 10.105805 BFGS: 33 16:06:04 -272.729105 9.939306 BFGS: 34 16:06:04 -274.146868 9.765188 BFGS: 35 16:06:04 -275.564649 9.597966 BFGS: 36 16:06:05 -276.980818 9.438231 BFGS: 37 16:06:05 -278.385784 9.185698 BFGS: 38 16:06:05 -279.779941 9.046633 BFGS: 39 16:06:05 -281.171171 8.473277 BFGS: 40 16:06:05 -282.558096 8.662932 BFGS: 41 16:06:05 -283.948816 8.262699 BFGS: 42 16:06:05 -285.346723 8.275310 BFGS: 43 16:06:05 -286.743099 8.151755 BFGS: 44 16:06:06 -288.148642 8.301371 BFGS: 45 16:06:06 -289.564395 8.975701 BFGS: 46 16:06:06 -290.990658 9.211662 BFGS: 47 16:06:07 -292.444186 9.449531 BFGS: 48 16:06:07 -293.920500 9.293540 BFGS: 49 16:06:07 -295.418844 9.336687 BFGS: 50 16:06:07 -296.938409 10.293366 BFGS: 51 16:06:08 -298.473992 11.815470 BFGS: 52 16:06:08 -300.030094 13.484368 BFGS: 53 16:06:08 -301.608258 15.124482 BFGS: 54 16:06:08 -303.204582 16.959634 BFGS: 55 16:06:08 -304.812242 18.584639 BFGS: 56 16:06:08 -306.398374 20.338191 BFGS: 57 16:06:09 -307.967262 21.429762 BFGS: 58 16:06:09 -309.501896 23.552137 BFGS: 59 16:06:09 -311.004992 21.492175 BFGS: 60 16:06:09 -312.499026 24.498631 BFGS: 61 16:06:09 -314.007430 23.751542 BFGS: 62 16:06:09 -315.523733 23.638832 BFGS: 63 16:06:10 -317.050108 23.331201 BFGS: 64 16:06:10 -318.627821 22.892127 BFGS: 65 16:06:10 -320.033958 20.764041 BFGS: 66 16:06:10 -321.562234 19.907580 BFGS: 67 16:06:10 -323.063970 18.702512 BFGS: 68 16:06:10 -324.558346 17.759272 BFGS: 69 16:06:10 -326.050877 18.681342 BFGS: 70 16:06:10 -327.543135 20.582966 BFGS: 71 16:06:11 -329.033359 22.461364 BFGS: 72 16:06:11 -330.526904 23.953587 BFGS: 73 16:06:11 -331.981708 26.399301 BFGS: 74 16:06:11 -333.476918 26.359067 BFGS: 75 16:06:11 -334.911894 28.339034 BFGS: 76 16:06:11 -336.356196 27.791145 BFGS: 77 16:06:11 -337.783867 27.933039 BFGS: 78 16:06:12 -339.212909 28.001047 BFGS: 79 16:06:12 -340.619533 28.594025 BFGS: 80 16:06:12 -342.054394 28.531953 BFGS: 81 16:06:12 -343.467719 29.825494 BFGS: 82 16:06:12 -344.893205 29.328320 BFGS: 83 16:06:12 -346.301320 30.085636 BFGS: 84 16:06:13 -347.714656 29.887106 BFGS: 85 16:06:13 -349.106383 29.703941 BFGS: 86 16:06:13 -350.509557 29.736542 BFGS: 87 16:06:13 -351.900807 29.041951 BFGS: 88 16:06:13 -353.295771 28.763746 BFGS: 89 16:06:14 -354.684035 28.192233 BFGS: 90 16:06:14 -356.077836 27.392365 BFGS: 91 16:06:14 -357.462610 26.603058 BFGS: 92 16:06:14 -358.833148 26.303040 BFGS: 93 16:06:14 -360.213871 24.926031 BFGS: 94 16:06:15 -361.577965 24.341738 BFGS: 95 16:06:15 -362.900960 23.534939 BFGS: 96 16:06:15 -364.198513 23.049301 BFGS: 97 16:06:15 -365.355637 22.740233 BFGS: 98 16:06:15 -366.504416 22.056215 BFGS: 99 16:06:15 -367.609104 21.541967 BFGS: 100 16:06:16 -368.729420 21.004224 BFGS: 101 16:06:16 -369.846436 20.463837 BFGS: 102 16:06:16 -370.967318 19.845802 BFGS: 103 16:06:16 -372.071028 19.250407 BFGS: 104 16:06:17 -373.177722 18.561784 BFGS: 105 16:06:17 -374.259340 17.890823 BFGS: 106 16:06:17 -375.334738 19.659462 BFGS: 107 16:06:17 -376.396052 21.169955 BFGS: 108 16:06:17 -377.456081 22.733737 BFGS: 109 16:06:18 -378.507363 24.092470 BFGS: 110 16:06:18 -379.563172 25.252437 BFGS: 111 16:06:18 -380.608326 26.175002 BFGS: 112 16:06:18 -381.646210 27.623245 BFGS: 113 16:06:19 -382.689639 27.396765 BFGS: 114 16:06:19 -383.709126 28.546758 BFGS: 115 16:06:19 -384.738754 28.594640 BFGS: 116 16:06:19 -385.762849 28.891322 BFGS: 117 16:06:20 -386.789135 28.946951 BFGS: 118 16:06:20 -387.815856 28.954839 BFGS: 119 16:06:20 -388.842684 28.841657 BFGS: 120 16:06:20 -389.868035 28.693594 BFGS: 121 16:06:20 -390.892122 28.458171 BFGS: 122 16:06:21 -391.914544 28.225505 BFGS: 123 16:06:21 -392.935920 27.917971 BFGS: 124 16:06:21 -393.957542 27.646160 BFGS: 125 16:06:22 -394.977304 27.334634 BFGS: 126 16:06:22 -396.001602 27.001796 BFGS: 127 16:06:22 -397.022290 26.696133 BFGS: 128 16:06:22 -398.049664 26.293946 BFGS: 129 16:06:23 -399.073304 25.945982 BFGS: 130 16:06:23 -400.102690 25.512018 BFGS: 131 16:06:23 -401.130766 25.074284 BFGS: 132 16:06:23 -402.161854 24.608931 BFGS: 133 16:06:24 -403.192065 24.058847 BFGS: 134 16:06:24 -404.223265 24.330341 BFGS: 135 16:06:24 -405.252629 25.539041 BFGS: 136 16:06:24 -406.282570 27.030768 BFGS: 137 16:06:25 -407.308653 28.087805 BFGS: 138 16:06:25 -408.335992 29.439390 BFGS: 139 16:06:25 -409.358841 30.481772 BFGS: 140 16:06:26 -410.383124 31.487857 BFGS: 141 16:06:26 -411.403886 32.515426 BFGS: 142 16:06:26 -412.427575 33.206970 BFGS: 143 16:06:26 -413.448906 34.110917 BFGS: 144 16:06:26 -414.472328 34.576158 BFGS: 145 16:06:26 -415.494196 35.317236 BFGS: 146 16:06:26 -416.516576 35.582941 BFGS: 147 16:06:27 -417.538242 36.200356 BFGS: 148 16:06:27 -418.557734 36.282092 BFGS: 149 16:06:27 -419.577818 36.829242 BFGS: 150 16:06:27 -420.593499 36.793475 BFGS: 151 16:06:27 -421.613949 37.241050 BFGS: 152 16:06:27 -422.629481 37.243925 BFGS: 153 16:06:28 -423.651398 37.509294 BFGS: 154 16:06:28 -424.670507 37.630802 BFGS: 155 16:06:28 -425.696241 37.709664 BFGS: 156 16:06:28 -426.720356 37.907848 BFGS: 157 16:06:28 -427.747927 37.896702 BFGS: 158 16:06:29 -428.775974 38.043313 BFGS: 159 16:06:29 -429.802744 38.047974 BFGS: 160 16:06:29 -430.830584 38.090322 BFGS: 161 16:06:29 -431.852139 38.198833 BFGS: 162 16:06:29 -432.872877 38.272476 BFGS: 163 16:06:29 -433.885784 38.848932 BFGS: 164 16:06:30 -434.891509 39.257928 BFGS: 165 16:06:30 -435.899950 39.454120 BFGS: 166 16:06:30 -436.897649 39.904264 BFGS: 167 16:06:30 -437.901939 39.909418 BFGS: 168 16:06:30 -438.899414 40.192927 BFGS: 169 16:06:31 -439.899922 40.134558 BFGS: 170 16:06:31 -440.894922 40.244216 BFGS: 171 16:06:31 -441.891966 40.144633 BFGS: 172 16:06:31 -442.883392 40.025133 BFGS: 173 16:06:31 -443.877433 39.934879 BFGS: 174 16:06:31 -444.868659 40.648862 BFGS: 175 16:06:32 -445.861545 41.760089 BFGS: 176 16:06:32 -446.852714 42.582804 BFGS: 177 16:06:32 -447.842811 43.891492 BFGS: 178 16:06:32 -448.831823 44.638311 BFGS: 179 16:06:33 -449.819489 45.764145 BFGS: 180 16:06:33 -450.805409 46.573099 BFGS: 181 16:06:33 -451.791530 47.592794 BFGS: 182 16:06:33 -452.776377 48.381931 BFGS: 183 16:06:33 -453.763153 49.276663 BFGS: 184 16:06:34 -454.750810 50.059486 BFGS: 185 16:06:34 -455.741695 50.832550 BFGS: 186 16:06:34 -456.734204 51.567383 BFGS: 187 16:06:34 -457.730302 52.229159 BFGS: 188 16:06:34 -458.727308 52.900036 BFGS: 189 16:06:35 -459.729192 53.673188 BFGS: 190 16:06:35 -460.733338 55.178744 BFGS: 191 16:06:35 -461.741714 56.507643 BFGS: 192 16:06:35 -462.756402 57.903776 BFGS: 193 16:06:35 -463.773062 59.260189 BFGS: 194 16:06:35 -464.799291 60.454389 BFGS: 195 16:06:36 -465.827257 61.791600 BFGS: 196 16:06:36 -466.865305 62.897220 BFGS: 197 16:06:36 -467.913045 64.029844 BFGS: 198 16:06:36 -468.969368 65.070101 BFGS: 199 16:06:36 -470.039580 66.054025 BFGS: 200 16:06:37 -471.119372 66.892640 BFGS: 201 16:06:37 -472.209726 67.864791 BFGS: 202 16:06:37 -473.307712 68.459224 BFGS: 203 16:06:37 -474.413354 69.396575 BFGS: 204 16:06:37 -475.525727 69.796041 BFGS: 205 16:06:38 -476.644609 70.533693 BFGS: 206 16:06:38 -477.768783 70.984613 BFGS: 207 16:06:38 -478.898518 71.336277 BFGS: 208 16:06:38 -480.033177 71.885777 BFGS: 209 16:06:39 -481.174089 71.939829 BFGS: 210 16:06:39 -482.318139 72.318429 BFGS: 211 16:06:39 -483.465727 72.438765 BFGS: 212 16:06:39 -484.613304 72.559455 BFGS: 213 16:06:40 -485.761743 72.595072 BFGS: 214 16:06:40 -486.909552 72.554026 BFGS: 215 16:06:40 -488.058252 72.500227 BFGS: 216 16:06:41 -489.204402 72.359157 BFGS: 217 16:06:41 -490.351321 72.207627 BFGS: 218 16:06:41 -491.495956 72.009219 BFGS: 219 16:06:41 -492.641270 71.747618 BFGS: 220 16:06:42 -493.783873 71.529741 BFGS: 221 16:06:42 -494.927642 71.143362 BFGS: 222 16:06:42 -496.067952 70.906494 BFGS: 223 16:06:42 -497.209173 70.476112 BFGS: 224 16:06:43 -498.348362 70.171979 BFGS: 225 16:06:43 -499.487808 71.020425 BFGS: 226 16:06:44 -500.626275 71.921629 BFGS: 227 16:06:44 -501.764297 72.946667 BFGS: 228 16:06:44 -502.901855 73.675369 BFGS: 229 16:06:44 -504.038552 74.698713 BFGS: 230 16:06:45 -505.173853 75.486664 BFGS: 231 16:06:45 -506.309686 76.275597 BFGS: 232 16:06:45 -507.445304 77.158981 BFGS: 233 16:06:45 -508.581222 77.783440 BFGS: 234 16:06:45 -509.717066 78.653462 BFGS: 235 16:06:46 -510.852147 79.191668 BFGS: 236 16:06:46 -511.989679 79.966940 BFGS: 237 16:06:46 -513.129881 80.371402 BFGS: 238 16:06:46 -514.274658 81.034482 BFGS: 239 16:06:46 -515.422224 81.541644 BFGS: 240 16:06:46 -516.574351 81.817231 BFGS: 241 16:06:46 -517.730773 82.460117 BFGS: 242 16:06:47 -518.894338 82.752789 BFGS: 243 16:06:47 -520.063683 83.133616 BFGS: 244 16:06:47 -521.244978 83.606090 BFGS: 245 16:06:47 -522.425015 83.940838 BFGS: 246 16:06:48 -523.619242 84.306008 BFGS: 247 16:06:48 -524.811444 84.758205 BFGS: 248 16:06:48 -526.014994 85.061950 BFGS: 249 16:06:48 -527.219494 85.444323 BFGS: 250 16:06:49 -528.429503 85.813391 BFGS: 251 16:06:49 -529.643208 86.085066 BFGS: 252 16:06:49 -530.861866 86.376385 BFGS: 253 16:06:50 -532.082765 86.717017 BFGS: 254 16:06:50 -533.310495 86.788520 BFGS: 255 16:06:50 -534.539133 87.102526 BFGS: 256 16:06:50 -535.778614 87.201151 BFGS: 257 16:06:51 -537.028674 87.264093 BFGS: 258 16:06:51 -538.291812 87.316627 BFGS: 259 16:06:51 -539.564994 87.355213 BFGS: 260 16:06:51 -540.850024 87.174472 BFGS: 261 16:06:52 -542.145462 87.140518 BFGS: 262 16:06:52 -543.453568 86.911429 BFGS: 263 16:06:52 -544.769917 86.654111 BFGS: 264 16:06:53 -546.096373 86.425299 BFGS: 265 16:06:53 -547.434064 86.002056 BFGS: 266 16:06:53 -548.775803 85.640908 BFGS: 267 16:06:54 -550.138547 85.180968 BFGS: 268 16:06:54 -551.497081 84.603164 BFGS: 269 16:06:55 -552.892182 84.125786 BFGS: 270 16:06:55 -554.288593 83.473231 BFGS: 271 16:06:55 -555.732357 82.793123 BFGS: 272 16:06:55 -557.223786 82.331726 BFGS: 273 16:06:56 -558.771665 81.735964 BFGS: 274 16:06:56 -560.395826 80.961640 BFGS: 275 16:06:57 -562.038498 80.105076 BFGS: 276 16:06:57 -563.719318 79.527591 BFGS: 277 16:06:57 -565.421705 79.144410 BFGS: 278 16:06:58 -567.175225 79.002295 BFGS: 279 16:06:58 -568.979998 81.843119 BFGS: 280 16:06:58 -570.819173 85.102497 BFGS: 281 16:06:59 -572.737736 87.461205 BFGS: 282 16:06:59 -574.703749 89.973463 BFGS: 283 16:06:59 -576.766566 92.315238 BFGS: 284 16:07:00 -578.948142 93.907337 BFGS: 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4.462299 BFGS: 964 16:10:15 -1115.261574 4.419551 BFGS: 965 16:10:15 -1115.275342 4.368996 BFGS: 966 16:10:16 -1115.288993 4.320342 BFGS: 967 16:10:16 -1115.302265 4.269859 BFGS: 968 16:10:16 -1115.315368 4.217040 BFGS: 969 16:10:17 -1115.328190 4.164629 BFGS: 970 16:10:17 -1115.340906 4.108444 BFGS: 971 16:10:17 -1115.353408 4.055894 BFGS: 972 16:10:17 -1115.365727 3.995810 BFGS: 973 16:10:18 -1115.377878 3.943589 BFGS: 974 16:10:18 -1115.389898 3.880445 BFGS: 975 16:10:18 -1115.402118 3.822344 BFGS: 976 16:10:19 -1115.412605 3.764808 BFGS: 977 16:10:19 -1115.424202 3.714974 BFGS: 978 16:10:19 -1115.433901 3.658803 BFGS: 979 16:10:20 -1115.444572 3.603956 BFGS: 980 16:10:20 -1115.453850 3.561661 BFGS: 981 16:10:20 -1115.463839 3.505055 BFGS: 982 16:10:21 -1115.473162 3.534173 BFGS: 983 16:10:21 -1115.483446 3.584637 BFGS: 984 16:10:21 -1115.494073 3.609127 BFGS: 985 16:10:21 -1115.507181 3.639735 BFGS: 986 16:10:21 -1115.522597 3.616041 BFGS: 987 16:10:22 -1115.543282 3.575704 BFGS: 988 16:10:22 -1115.563360 3.584604 BFGS: 989 16:10:23 -1115.587094 3.527335 BFGS: 990 16:10:23 -1115.611843 3.611476 BFGS: 991 16:10:23 -1115.627361 3.573051 BFGS: 992 16:10:23 -1115.642198 3.527863 BFGS: 993 16:10:24 -1115.654634 3.486934 BFGS: 994 16:10:24 -1115.666781 3.459289 BFGS: 995 16:10:24 -1115.678320 3.431436 BFGS: 996 16:10:25 -1115.689941 3.399976 BFGS: 997 16:10:25 -1115.701280 3.367648 BFGS: 998 16:10:25 -1115.712767 3.333712 BFGS: 999 16:10:26 -1115.724104 3.300049 BFGS: 1000 16:10:26 -1115.735654 3.264125 BFGS: 1001 16:10:26 -1115.747179 3.228550 BFGS: 1002 16:10:27 -1115.758892 3.193802 BFGS: 1003 16:10:27 -1115.770577 3.155208 BFGS: 1004 16:10:27 -1115.782441 3.119047 BFGS: 1005 16:10:28 -1115.794332 3.081338 BFGS: 1006 16:10:28 -1115.806425 3.043551 BFGS: 1007 16:10:28 -1115.818542 3.006069 BFGS: 1008 16:10:28 -1115.830922 2.967827 BFGS: 1009 16:10:28 -1115.843218 2.930078 BFGS: 1010 16:10:29 -1115.855935 2.891956 BFGS: 1011 16:10:29 -1115.868322 2.853364 BFGS: 1012 16:10:30 -1115.881514 2.816256 BFGS: 1013 16:10:30 -1115.893855 2.776482 BFGS: 1014 16:10:30 -1115.907433 2.740041 BFGS: 1015 16:10:31 -1115.919900 2.699878 BFGS: 1016 16:10:31 -1115.933470 2.663405 BFGS: 1017 16:10:31 -1115.946373 2.629349 BFGS: 1018 16:10:32 -1115.959921 2.597943 BFGS: 1019 16:10:32 -1115.973155 2.568473 BFGS: 1020 16:10:32 -1115.986795 2.537624 BFGS: 1021 16:10:33 -1116.000271 2.508897 BFGS: 1022 16:10:33 -1116.014039 2.478712 BFGS: 1023 16:10:33 -1116.028667 2.445739 BFGS: 1024 16:10:34 -1116.042055 2.418725 BFGS: 1025 16:10:34 -1116.056055 2.390310 BFGS: 1026 16:10:35 -1116.069677 2.363084 BFGS: 1027 16:10:35 -1116.083498 2.334973 BFGS: 1028 16:10:35 -1116.097286 2.310185 BFGS: 1029 16:10:36 -1116.111124 2.286426 BFGS: 1030 16:10:36 -1116.124893 2.266799 BFGS: 1031 16:10:36 -1116.138656 2.247910 BFGS: 1032 16:10:36 -1116.152450 2.239525 BFGS: 1033 16:10:37 -1116.166173 2.263245 BFGS: 1034 16:10:37 -1116.179779 2.289343 BFGS: 1035 16:10:37 -1116.193405 2.313760 BFGS: 1036 16:10:38 -1116.206874 2.340826 BFGS: 1037 16:10:38 -1116.220239 2.366673 BFGS: 1038 16:10:38 -1116.233470 2.394364 BFGS: 1039 16:10:38 -1116.246495 2.422048 BFGS: 1040 16:10:39 -1116.259397 2.450731 BFGS: 1041 16:10:39 -1116.271965 2.479985 BFGS: 1042 16:10:39 -1116.284485 2.510097 BFGS: 1043 16:10:39 -1116.296423 2.539529 BFGS: 1044 16:10:40 -1116.308521 2.572402 BFGS: 1045 16:10:40 -1116.319634 2.601548 BFGS: 1046 16:10:40 -1116.331252 2.638307 BFGS: 1047 16:10:41 -1116.341419 2.666378 BFGS: 1048 16:10:41 -1116.352224 2.705243 BFGS: 1049 16:10:41 -1116.361625 2.733507 BFGS: 1050 16:10:41 -1116.371172 2.773450 BFGS: 1051 16:10:42 -1116.379774 2.802761 BFGS: 1052 16:10:42 -1116.388116 2.845037 BFGS: 1053 16:10:42 -1116.395591 2.874561 BFGS: 1054 16:10:42 -1116.402641 2.920021 BFGS: 1055 16:10:43 -1116.408818 2.949092 BFGS: 1056 16:10:43 -1116.414461 2.997224 BFGS: 1057 16:10:43 -1116.419233 3.019377 BFGS: 1058 16:10:43 -1116.423670 3.069502 BFGS: 1059 16:10:43 -1116.427787 3.063239 BFGS: 1060 16:10:44 -1116.432048 3.060342 BFGS: 1061 16:10:44 -1116.436303 3.044389 BFGS: 1062 16:10:44 -1116.440319 3.012961 BFGS: 1063 16:10:44 -1116.444277 2.991362 BFGS: 1064 16:10:45 -1116.448022 2.957229 BFGS: 1065 16:10:45 -1116.451619 2.933121 BFGS: 1066 16:10:45 -1116.454998 2.899420 BFGS: 1067 16:10:45 -1116.458179 2.874424 BFGS: 1068 16:10:46 -1116.461284 2.847244 BFGS: 1069 16:10:46 -1116.464046 2.824888 BFGS: 1070 16:10:46 -1116.466611 2.797990 BFGS: 1071 16:10:46 -1116.468980 2.774290 BFGS: 1072 16:10:47 -1116.471172 2.746635 BFGS: 1073 16:10:47 -1116.473211 2.724034 BFGS: 1074 16:10:47 -1116.475115 2.695568 BFGS: 1075 16:10:47 -1116.476926 2.675393 BFGS: 1076 16:10:48 -1116.478691 2.645038 BFGS: 1077 16:10:48 -1116.480490 2.625912 BFGS: 1078 16:10:48 -1116.482422 2.591547 BFGS: 1079 16:10:48 -1116.484623 2.570732 BFGS: 1080 16:10:48 -1116.487274 2.529116 BFGS: 1081 16:10:49 -1116.490671 2.496190 BFGS: 1082 16:10:49 -1116.495255 2.435645 BFGS: 1083 16:10:49 -1116.501788 2.377784 BFGS: 1084 16:10:49 -1116.511783 2.286086 BFGS: 1085 16:10:49 -1116.523903 2.184419 BFGS: 1086 16:10:50 -1116.531005 2.127229 BFGS: 1087 16:10:50 -1116.536720 2.083090 BFGS: 1088 16:10:50 -1116.542022 2.058282 BFGS: 1089 16:10:51 -1116.547211 2.020497 BFGS: 1090 16:10:51 -1116.552384 1.989769 BFGS: 1091 16:10:51 -1116.557628 1.952257 BFGS: 1092 16:10:51 -1116.562969 1.923697 BFGS: 1093 16:10:52 -1116.568458 1.905067 BFGS: 1094 16:10:52 -1116.574092 1.878360 BFGS: 1095 16:10:52 -1116.579897 1.858653 BFGS: 1096 16:10:52 -1116.585873 1.834501 BFGS: 1097 16:10:53 -1116.592008 1.825113 BFGS: 1098 16:10:53 -1116.598318 1.824616 BFGS: 1099 16:10:53 -1116.604783 1.819019 BFGS: 1100 16:10:53 -1116.611390 1.818128 BFGS: 1101 16:10:54 -1116.618154 1.812807 BFGS: 1102 16:10:54 -1116.625056 1.812797 BFGS: 1103 16:10:54 -1116.632060 1.805567 BFGS: 1104 16:10:55 -1116.639193 1.802469 BFGS: 1105 16:10:55 -1116.646410 1.794408 BFGS: 1106 16:10:55 -1116.653731 1.788074 BFGS: 1107 16:10:55 -1116.661067 1.780507 BFGS: 1108 16:10:56 -1116.668508 1.769176 BFGS: 1109 16:10:56 -1116.675996 1.759276 BFGS: 1110 16:10:56 -1116.683498 1.745324 BFGS: 1111 16:10:57 -1116.691008 1.730385 BFGS: 1112 16:10:57 -1116.698548 1.714606 BFGS: 1113 16:10:57 -1116.706068 1.694966 BFGS: 1114 16:10:57 -1116.713603 1.674934 BFGS: 1115 16:10:58 -1116.721085 1.660660 BFGS: 1116 16:10:58 -1116.728544 1.650515 BFGS: 1117 16:10:58 -1116.735901 1.647378 BFGS: 1118 16:10:58 -1116.743243 1.634724 BFGS: 1119 16:10:59 -1116.750482 1.628417 BFGS: 1120 16:10:59 -1116.757605 1.612250 BFGS: 1121 16:10:59 -1116.764650 1.602451 BFGS: 1122 16:10:59 -1116.771545 1.581356 BFGS: 1123 16:11:00 -1116.778329 1.568491 BFGS: 1124 16:11:00 -1116.784935 1.543235 BFGS: 1125 16:11:00 -1116.791385 1.526762 BFGS: 1126 16:11:00 -1116.797597 1.497007 BFGS: 1127 16:11:01 -1116.803644 1.476747 BFGS: 1128 16:11:01 -1116.809408 1.442505 BFGS: 1129 16:11:01 -1116.814943 1.416528 BFGS: 1130 16:11:01 -1116.820129 1.379853 BFGS: 1131 16:11:02 -1116.825059 1.346046 BFGS: 1132 16:11:02 -1116.829601 1.306034 BFGS: 1133 16:11:02 -1116.833787 1.262714 BFGS: 1134 16:11:02 -1116.837548 1.216083 BFGS: 1135 16:11:03 -1116.840881 1.160594 BFGS: 1136 16:11:03 -1116.843689 1.104581 BFGS: 1137 16:11:03 -1116.846000 1.022822 BFGS: 1138 16:11:04 -1116.847659 0.950547 BFGS: 1139 16:11:04 -1116.848916 0.882703 BFGS: 1140 16:11:04 -1116.851912 0.877203 BFGS: 1141 16:11:04 -1116.853655 0.891887 BFGS: 1142 16:11:05 -1116.855021 0.898234 BFGS: 1143 16:11:05 -1116.856153 0.905656 BFGS: 1144 16:11:05 -1116.857022 0.903259 BFGS: 1145 16:11:05 -1116.857688 0.896974 BFGS: 1146 16:11:06 -1116.858175 0.873301 BFGS: 1147 16:11:06 -1116.858574 0.846144 BFGS: 1148 16:11:06 -1116.859054 0.801537 BFGS: 1149 16:11:06 -1116.859274 0.782303 BFGS: 1150 16:11:07 -1116.859420 0.778194 BFGS: 1151 16:11:07 -1116.859619 0.777811 BFGS: 1152 16:11:07 -1116.859894 0.778981 BFGS: 1153 16:11:08 -1116.860244 0.782091 BFGS: 1154 16:11:08 -1116.860642 0.776185 BFGS: 1155 16:11:08 -1116.861332 0.765944 BFGS: 1156 16:11:08 -1116.862533 0.728265 BFGS: 1157 16:11:09 -1116.864862 0.685252 BFGS: 1158 16:11:09 -1116.868215 0.587107 BFGS: 1159 16:11:09 -1116.871024 0.513141 BFGS: 1160 16:11:10 -1116.873793 0.517909 BFGS: 1161 16:11:10 -1116.876703 0.503465 BFGS: 1162 16:11:10 -1116.879621 0.475624 BFGS: 1163 16:11:10 -1116.882476 0.427963 BFGS: 1164 16:11:11 -1116.885031 0.370338 BFGS: 1165 16:11:11 -1116.887183 0.288428 BFGS: 1166 16:11:11 -1116.888841 0.197278 BFGS: 1167 16:11:12 -1116.889872 0.128314 BFGS: 1168 16:11:12 -1116.890183 0.096723 BFGS: 1169 16:11:12 -1116.890483 0.067393 BFGS: 1170 16:11:12 -1116.890573 0.056201 BFGS: 1171 16:11:12 -1116.890636 0.040492 BFGS: 1172 16:11:13 -1116.890693 0.029069 BFGS: 1173 16:11:13 -1116.890727 0.025481 BFGS: 1174 16:11:13 -1116.890743 0.023086 BFGS: 1175 16:11:13 -1116.890754 0.017333 BFGS: 1176 16:11:14 -1116.890762 0.009902 BFGS: 1177 16:11:14 -1116.890765 0.005412 BFGS: 1178 16:11:14 -1116.890766 0.003740 BFGS: 1179 16:11:15 -1116.890766 0.001931 BFGS: 1180 16:11:15 -1116.890766 0.001440 BFGS: 1181 16:11:15 -1116.890766 0.001307 BFGS: 1182 16:11:16 -1116.890766 0.000939 BFGS: 1183 16:11:16 -1116.890766 0.000632 BFGS: 1184 16:11:16 -1116.890766 0.000528 BFGS: 1185 16:11:17 -1116.890766 0.000447 BFGS: 1186 16:11:17 -1116.890766 0.000297 BFGS: 1187 16:11:18 -1116.890766 0.000220 BFGS: 1188 16:11:18 -1116.890766 0.000170 BFGS: 1189 16:11:18 -1116.890767 0.000119 BFGS: 1190 16:11:19 -1116.890767 0.000098 BFGS: 1191 16:11:19 -1116.890767 0.000065 BFGS: 1192 16:11:19 -1116.890767 0.000046 BFGS: 1193 16:11:20 -1116.890767 0.000029 BFGS: 1194 16:11:20 -1116.890767 0.000015 BFGS: 1195 16:11:21 -1116.890767 0.000010 BFGS: 1196 16:11:21 -1116.890767 0.000006 BFGS: 1197 16:11:21 -1116.890767 0.000003 BFGS: 1198 16:11:22 -1116.890767 0.000003 BFGS: 1199 16:11:22 -1116.890767 0.000002 BFGS: 1200 16:11:22 -1116.890767 0.000001 BFGS: 1201 16:11:23 -1116.890767 0.000001 BFGS: 1202 16:11:23 -1116.890767 0.000001 BFGS: 1203 16:11:23 -1116.890767 0.000001 BFGS: 1204 16:11:23 -1116.890767 0.000001 BFGS: 1205 16:11:24 -1116.890767 0.000001 BFGS: 1206 16:11:24 -1116.890767 0.000000 BFGS: 1207 16:11:24 -1116.890767 0.000000 BFGS: 1208 16:11:25 -1116.890767 0.000000 BFGS: 1209 16:11:25 -1116.890767 0.000000 BFGS: 1210 16:11:25 -1116.890767 0.000000 BFGS: 1211 16:11:26 -1116.890767 0.000000 BFGS: 1212 16:11:26 -1116.890767 0.000000 BFGS: 1213 16:11:26 -1116.890767 0.000000 BFGS: 1214 16:11:27 -1116.890767 0.000000 BFGS: 1215 16:11:27 -1116.890767 0.000000 BFGS: 1216 16:11:27 -1116.890767 0.000000 BFGS: 1217 16:11:28 -1116.890767 0.000000 BFGS: 1218 16:11:28 -1116.890767 0.000000 BFGS: 1219 16:11:28 -1116.890767 0.000000 BFGS: 1220 16:11:29 -1116.890767 0.000000 BFGS: 1221 16:11:29 -1116.890767 0.000000 BFGS: 1222 16:11:29 -1116.890767 0.000000 BFGS: 1223 16:11:29 -1116.890767 0.000000 BFGS: 1224 16:11:30 -1116.890767 0.000000 BFGS: 1225 16:11:30 -1116.890767 0.000000 BFGS: 1226 16:11:30 -1116.890767 0.000000 BFGS: 1227 16:11:30 -1116.890767 0.000000 BFGS: 1228 16:11:31 -1116.890767 0.000000 BFGS: 1229 16:11:31 -1116.890767 0.000000 BFGS: 1230 16:11:31 -1116.890767 0.000000 BFGS: 1231 16:11:32 -1116.890767 0.000000 BFGS: 1232 16:11:32 -1116.890767 0.000000 BFGS: 1233 16:11:32 -1116.890767 0.000000 BFGS: 1234 16:11:32 -1116.890767 0.000000 BFGS: 1235 16:11:33 -1116.890767 0.000000 Minimization converged after 1235 steps. Maximum force component: 1.266183417098984e-08 eV/Angstrom Maximum stress component: 9.993293439706457e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', '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([[4.795038298704075, -0.6694214550612579, -1.4118549959034883], [0.13437895416420584, 4.651970642378532, 0.8531445816625759], [1.814550665815103, 1.234804419815353, 5.282062822725805]]) forces = [[-3.97932175e-09 4.37309179e-09 1.12172490e-09] [ 3.47084554e-09 -6.99521069e-09 1.50038352e-09] [ 3.70525998e-09 -1.81408008e-10 -1.56544760e-09] [ 2.27011407e-09 1.13561311e-09 -2.51289698e-10] [ 2.11505102e-09 -3.76190594e-09 2.28148798e-09] [ 5.18290091e-09 3.21139294e-09 -2.40195488e-09] [ 3.37634778e-09 -1.26181116e-09 1.39750036e-09] [-5.93637975e-10 1.26934319e-09 2.29811767e-10] [-1.73608013e-09 1.04283010e-09 -1.22581416e-09] [-4.65511645e-09 1.89915270e-09 3.27829659e-09] [-5.10951194e-09 -9.18939386e-11 3.53869598e-10] [-7.74365837e-09 7.27098645e-09 -2.74738678e-09] [ 2.74229249e-09 -1.90877018e-09 -4.30118279e-09] [-2.25636428e-09 4.10858493e-10 -1.45542880e-09] [-2.04312465e-09 3.13383274e-09 -1.49573371e-09] [ 1.52685022e-09 2.05654267e-09 -2.74618607e-10] [ 7.78186051e-09 -2.21833897e-09 -4.31288098e-10] [-3.04512357e-09 -7.79495702e-10 1.20095619e-09] [ 4.38964395e-09 5.95611824e-09 3.26141989e-10] [-8.06150921e-09 -1.26618342e-08 -1.56760297e-09] [-3.46540842e-09 -2.01326304e-09 7.26318049e-09] [-4.62517198e-09 8.26260688e-10 8.74113377e-09] [-1.84456272e-09 2.49193033e-09 2.43329983e-09] [ 3.42804593e-09 -1.58698184e-09 6.23191899e-09] [ 4.47333925e-09 4.73007983e-09 -5.81495324e-09] [ 1.91169190e-10 2.35745421e-09 -3.90501168e-09] [ 2.51219235e-09 6.92032900e-10 2.30181369e-10] [ 2.03354469e-09 5.55674664e-10 -3.08097545e-09] [ 2.14568795e-09 -2.97452403e-09 2.40694588e-09] [-1.71021803e-09 -5.14712114e-09 2.96323997e-09] [ 1.07387707e-09 -8.51524589e-10 -1.53888567e-09] [ 1.52400852e-09 -1.46421542e-09 3.33570811e-09] [-8.51661064e-09 -2.61535050e-09 -6.33369259e-09] [ 4.20202980e-09 1.98774287e-09 7.56233674e-10] [-1.23173075e-09 -2.16583949e-09 -2.68752197e-10] [ 2.47200107e-09 3.27854331e-09 -7.39206146e-09]] stress = [-9.07603385e-11 9.46081516e-11 9.99329344e-11 1.01243096e-12 9.47605652e-12 -7.98647624e-11] energy per atom = -31.024743513914302 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0