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 15:00:08 -151.189683 22.412541 BFGS: 1 15:00:09 -170.501826 22.554325 BFGS: 2 15:00:09 -188.873450 16.461226 BFGS: 3 15:00:09 -201.122523 22.073437 BFGS: 4 15:00:09 -212.850889 16.087501 BFGS: 5 15:00:09 -223.277940 10.076487 BFGS: 6 15:00:09 -228.903940 7.611471 BFGS: 7 15:00:10 -233.492254 7.103913 BFGS: 8 15:00:10 -237.098800 4.554181 BFGS: 9 15:00:10 -239.216671 4.478971 BFGS: 10 15:00:11 -240.517395 3.730590 BFGS: 11 15:00:11 -241.723557 4.606940 BFGS: 12 15:00:11 -242.988960 5.228586 BFGS: 13 15:00:12 -244.350471 5.731978 BFGS: 14 15:00:12 -245.777369 6.167419 BFGS: 15 15:00:12 -247.242354 6.570485 BFGS: 16 15:00:13 -248.719593 6.979924 BFGS: 17 15:00:13 -250.173888 7.340520 BFGS: 18 15:00:13 -251.572102 7.638182 BFGS: 19 15:00:14 -252.886384 8.374002 BFGS: 20 15:00:14 -254.106172 8.943572 BFGS: 21 15:00:15 -255.272106 9.288720 BFGS: 22 15:00:15 -256.477809 9.410699 BFGS: 23 15:00:15 -257.790152 9.367447 BFGS: 24 15:00:16 -259.211247 9.212361 BFGS: 25 15:00:16 -260.713125 9.361159 BFGS: 26 15:00:16 -262.265030 9.711705 BFGS: 27 15:00:16 -263.845054 9.961707 BFGS: 28 15:00:17 -265.437984 10.263342 BFGS: 29 15:00:17 -266.972992 10.820683 BFGS: 30 15:00:17 -268.438268 10.141117 BFGS: 31 15:00:17 -269.880358 10.620040 BFGS: 32 15:00:18 -271.310813 10.105805 BFGS: 33 15:00:18 -272.729105 9.939306 BFGS: 34 15:00:18 -274.146868 9.765188 BFGS: 35 15:00:19 -275.564649 9.597966 BFGS: 36 15:00:19 -276.980818 9.438231 BFGS: 37 15:00:20 -278.385784 9.185698 BFGS: 38 15:00:20 -279.779941 9.046633 BFGS: 39 15:00:20 -281.171171 8.473277 BFGS: 40 15:00:21 -282.558096 8.662932 BFGS: 41 15:00:21 -283.948816 8.262699 BFGS: 42 15:00:22 -285.346723 8.275310 BFGS: 43 15:00:22 -286.743099 8.151755 BFGS: 44 15:00:22 -288.148642 8.301371 BFGS: 45 15:00:23 -289.564395 8.975701 BFGS: 46 15:00:23 -290.990658 9.211662 BFGS: 47 15:00:23 -292.444186 9.449531 BFGS: 48 15:00:23 -293.920500 9.293540 BFGS: 49 15:00:24 -295.418844 9.336687 BFGS: 50 15:00:24 -296.938409 10.293366 BFGS: 51 15:00:24 -298.473992 11.815470 BFGS: 52 15:00:25 -300.030094 13.484368 BFGS: 53 15:00:25 -301.608258 15.124482 BFGS: 54 15:00:26 -303.204582 16.959634 BFGS: 55 15:00:26 -304.812242 18.584639 BFGS: 56 15:00:26 -306.398374 20.338191 BFGS: 57 15:00:27 -307.967262 21.429762 BFGS: 58 15:00:28 -309.501896 23.552137 BFGS: 59 15:00:28 -311.004992 21.492175 BFGS: 60 15:00:28 -312.499026 24.498631 BFGS: 61 15:00:29 -314.007430 23.751542 BFGS: 62 15:00:29 -315.523733 23.638832 BFGS: 63 15:00:29 -317.050108 23.331201 BFGS: 64 15:00:30 -318.627821 22.892127 BFGS: 65 15:00:30 -320.033958 20.764041 BFGS: 66 15:00:30 -321.562234 19.907580 BFGS: 67 15:00:31 -323.063970 18.702512 BFGS: 68 15:00:31 -324.558346 17.759272 BFGS: 69 15:00:31 -326.050877 18.681342 BFGS: 70 15:00:32 -327.543135 20.582966 BFGS: 71 15:00:32 -329.033359 22.461364 BFGS: 72 15:00:32 -330.526904 23.953587 BFGS: 73 15:00:32 -331.981708 26.399301 BFGS: 74 15:00:33 -333.476918 26.359067 BFGS: 75 15:00:33 -334.911894 28.339034 BFGS: 76 15:00:33 -336.356196 27.791145 BFGS: 77 15:00:34 -337.783867 27.933039 BFGS: 78 15:00:34 -339.212909 28.001047 BFGS: 79 15:00:34 -340.619533 28.594025 BFGS: 80 15:00:34 -342.054394 28.531953 BFGS: 81 15:00:35 -343.467719 29.825494 BFGS: 82 15:00:35 -344.893205 29.328320 BFGS: 83 15:00:36 -346.301320 30.085636 BFGS: 84 15:00:36 -347.714656 29.887106 BFGS: 85 15:00:36 -349.106383 29.703941 BFGS: 86 15:00:36 -350.509557 29.736542 BFGS: 87 15:00:37 -351.900807 29.041951 BFGS: 88 15:00:37 -353.295771 28.763746 BFGS: 89 15:00:37 -354.684035 28.192233 BFGS: 90 15:00:37 -356.077836 27.392365 BFGS: 91 15:00:38 -357.462610 26.603058 BFGS: 92 15:00:38 -358.833148 26.303040 BFGS: 93 15:00:38 -360.213871 24.926031 BFGS: 94 15:00:39 -361.577965 24.341738 BFGS: 95 15:00:39 -362.900960 23.534939 BFGS: 96 15:00:39 -364.198513 23.049301 BFGS: 97 15:00:39 -365.355637 22.740233 BFGS: 98 15:00:40 -366.504416 22.056215 BFGS: 99 15:00:40 -367.609104 21.541967 BFGS: 100 15:00:40 -368.729420 21.004224 BFGS: 101 15:00:40 -369.846436 20.463837 BFGS: 102 15:00:41 -370.967318 19.845802 BFGS: 103 15:00:41 -372.071028 19.250407 BFGS: 104 15:00:42 -373.177722 18.561784 BFGS: 105 15:00:42 -374.259340 17.890823 BFGS: 106 15:00:42 -375.334738 19.659462 BFGS: 107 15:00:43 -376.396052 21.169955 BFGS: 108 15:00:43 -377.456081 22.733737 BFGS: 109 15:00:43 -378.507363 24.092469 BFGS: 110 15:00:43 -379.563172 25.252437 BFGS: 111 15:00:44 -380.608326 26.175002 BFGS: 112 15:00:44 -381.646210 27.623246 BFGS: 113 15:00:44 -382.689639 27.396765 BFGS: 114 15:00:44 -383.709126 28.546758 BFGS: 115 15:00:44 -384.738754 28.594640 BFGS: 116 15:00:45 -385.762849 28.891322 BFGS: 117 15:00:45 -386.789135 28.946952 BFGS: 118 15:00:45 -387.815856 28.954839 BFGS: 119 15:00:46 -388.842684 28.841657 BFGS: 120 15:00:46 -389.868035 28.693595 BFGS: 121 15:00:46 -390.892122 28.458171 BFGS: 122 15:00:47 -391.914544 28.225505 BFGS: 123 15:00:47 -392.935920 27.917972 BFGS: 124 15:00:47 -393.957542 27.646161 BFGS: 125 15:00:47 -394.977304 27.334634 BFGS: 126 15:00:47 -396.001602 27.001796 BFGS: 127 15:00:48 -397.022290 26.696133 BFGS: 128 15:00:48 -398.049664 26.293947 BFGS: 129 15:00:48 -399.073304 25.945983 BFGS: 130 15:00:48 -400.102690 25.512018 BFGS: 131 15:00:48 -401.130766 25.074284 BFGS: 132 15:00:49 -402.161854 24.608932 BFGS: 133 15:00:49 -403.192065 24.058847 BFGS: 134 15:00:49 -404.223265 24.330341 BFGS: 135 15:00:49 -405.252629 25.539041 BFGS: 136 15:00:50 -406.282570 27.030768 BFGS: 137 15:00:50 -407.308653 28.087805 BFGS: 138 15:00:50 -408.335992 29.439390 BFGS: 139 15:00:50 -409.358841 30.481772 BFGS: 140 15:00:51 -410.383124 31.487857 BFGS: 141 15:00:51 -411.403886 32.515427 BFGS: 142 15:00:51 -412.427575 33.206970 BFGS: 143 15:00:52 -413.448906 34.110917 BFGS: 144 15:00:52 -414.472328 34.576158 BFGS: 145 15:00:52 -415.494196 35.317236 BFGS: 146 15:00:52 -416.516576 35.582941 BFGS: 147 15:00:53 -417.538242 36.200357 BFGS: 148 15:00:53 -418.557734 36.282093 BFGS: 149 15:00:53 -419.577818 36.829243 BFGS: 150 15:00:53 -420.593499 36.793475 BFGS: 151 15:00:54 -421.613949 37.241050 BFGS: 152 15:00:54 -422.629481 37.243925 BFGS: 153 15:00:54 -423.651398 37.509294 BFGS: 154 15:00:55 -424.670507 37.630802 BFGS: 155 15:00:55 -425.696241 37.709664 BFGS: 156 15:00:55 -426.720356 37.907848 BFGS: 157 15:00:55 -427.747927 37.896703 BFGS: 158 15:00:55 -428.775974 38.043313 BFGS: 159 15:00:56 -429.802744 38.047975 BFGS: 160 15:00:56 -430.830584 38.090322 BFGS: 161 15:00:56 -431.852139 38.198834 BFGS: 162 15:00:57 -432.872877 38.272476 BFGS: 163 15:00:57 -433.885784 38.848932 BFGS: 164 15:00:57 -434.891509 39.257928 BFGS: 165 15:00:57 -435.899950 39.454120 BFGS: 166 15:00:58 -436.897649 39.904264 BFGS: 167 15:00:58 -437.901939 39.909418 BFGS: 168 15:00:58 -438.899414 40.192927 BFGS: 169 15:00:59 -439.899922 40.134558 BFGS: 170 15:00:59 -440.894922 40.244217 BFGS: 171 15:00:59 -441.891966 40.144633 BFGS: 172 15:00:59 -442.883392 40.025133 BFGS: 173 15:01:00 -443.877432 39.934879 BFGS: 174 15:01:00 -444.868659 40.648861 BFGS: 175 15:01:00 -445.861545 41.760091 BFGS: 176 15:01:01 -446.852714 42.582803 BFGS: 177 15:01:01 -447.842811 43.891491 BFGS: 178 15:01:01 -448.831823 44.638311 BFGS: 179 15:01:01 -449.819489 45.764144 BFGS: 180 15:01:02 -450.805409 46.573098 BFGS: 181 15:01:02 -451.791530 47.592793 BFGS: 182 15:01:02 -452.776377 48.381930 BFGS: 183 15:01:02 -453.763153 49.276663 BFGS: 184 15:01:03 -454.750810 50.059486 BFGS: 185 15:01:03 -455.741695 50.832549 BFGS: 186 15:01:03 -456.734204 51.567383 BFGS: 187 15:01:04 -457.730302 52.229158 BFGS: 188 15:01:04 -458.727308 52.900036 BFGS: 189 15:01:04 -459.729193 53.673189 BFGS: 190 15:01:04 -460.733338 55.178746 BFGS: 191 15:01:04 -461.741714 56.507644 BFGS: 192 15:01:05 -462.756402 57.903779 BFGS: 193 15:01:05 -463.773062 59.260189 BFGS: 194 15:01:05 -464.799292 60.454391 BFGS: 195 15:01:05 -465.827258 61.791604 BFGS: 196 15:01:05 -466.865305 62.897222 BFGS: 197 15:01:06 -467.913046 64.029849 BFGS: 198 15:01:06 -468.969369 65.070104 BFGS: 199 15:01:07 -470.039581 66.054029 BFGS: 200 15:01:07 -471.119373 66.892644 BFGS: 201 15:01:07 -472.209727 67.864795 BFGS: 202 15:01:08 -473.307712 68.459229 BFGS: 203 15:01:08 -474.413355 69.396579 BFGS: 204 15:01:08 -475.525727 69.796047 BFGS: 205 15:01:09 -476.644609 70.533699 BFGS: 206 15:01:09 -477.768783 70.984619 BFGS: 207 15:01:09 -478.898519 71.336285 BFGS: 208 15:01:10 -480.033178 71.885784 BFGS: 209 15:01:10 -481.174090 71.939836 BFGS: 210 15:01:10 -482.318140 72.318438 BFGS: 211 15:01:10 -483.465727 72.438773 BFGS: 212 15:01:11 -484.613305 72.559463 BFGS: 213 15:01:11 -485.761744 72.595080 BFGS: 214 15:01:11 -486.909553 72.554033 BFGS: 215 15:01:12 -488.058253 72.500235 BFGS: 216 15:01:12 -489.204403 72.359163 BFGS: 217 15:01:12 -490.351322 72.207634 BFGS: 218 15:01:13 -491.495957 72.009227 BFGS: 219 15:01:13 -492.641271 71.747625 BFGS: 220 15:01:14 -493.783874 71.529750 BFGS: 221 15:01:14 -494.927643 71.143368 BFGS: 222 15:01:14 -496.067953 70.906499 BFGS: 223 15:01:15 -497.209174 70.476120 BFGS: 224 15:01:15 -498.348363 70.171982 BFGS: 225 15:01:15 -499.487809 71.020436 BFGS: 226 15:01:15 -500.626277 71.921642 BFGS: 227 15:01:16 -501.764298 72.946680 BFGS: 228 15:01:16 -502.901857 73.675384 BFGS: 229 15:01:16 -504.038554 74.698727 BFGS: 230 15:01:17 -505.173855 75.486679 BFGS: 231 15:01:17 -506.309688 76.275614 BFGS: 232 15:01:17 -507.445306 77.158996 BFGS: 233 15:01:18 -508.581224 77.783458 BFGS: 234 15:01:18 -509.717068 78.653481 BFGS: 235 15:01:18 -510.852149 79.191684 BFGS: 236 15:01:19 -511.989681 79.966960 BFGS: 237 15:01:19 -513.129882 80.371420 BFGS: 238 15:01:20 -514.274660 81.034501 BFGS: 239 15:01:20 -515.422226 81.541664 BFGS: 240 15:01:20 -516.574352 81.817253 BFGS: 241 15:01:21 -517.730774 82.460137 BFGS: 242 15:01:21 -518.894340 82.752813 BFGS: 243 15:01:21 -520.063685 83.133638 BFGS: 244 15:01:22 -521.244980 83.606115 BFGS: 245 15:01:22 -522.425017 83.940861 BFGS: 246 15:01:22 -523.619245 84.306033 BFGS: 247 15:01:23 -524.811446 84.758233 BFGS: 248 15:01:23 -526.014996 85.061978 BFGS: 249 15:01:23 -527.219496 85.444350 BFGS: 250 15:01:24 -528.429505 85.813421 BFGS: 251 15:01:24 -529.643211 86.085094 BFGS: 252 15:01:24 -530.861869 86.376416 BFGS: 253 15:01:25 -532.082767 86.717046 BFGS: 254 15:01:25 -533.310498 86.788551 BFGS: 255 15:01:25 -534.539136 87.102557 BFGS: 256 15:01:26 -535.778618 87.201180 BFGS: 257 15:01:26 -537.028677 87.264128 BFGS: 258 15:01:26 -538.291816 87.316654 BFGS: 259 15:01:27 -539.564999 87.355251 BFGS: 260 15:01:27 -540.850029 87.174509 BFGS: 261 15:01:27 -542.145467 87.140550 BFGS: 262 15:01:27 -543.453573 86.911470 BFGS: 263 15:01:28 -544.769923 86.654144 BFGS: 264 15:01:28 -546.096380 86.425339 BFGS: 265 15:01:29 -547.434071 86.002095 BFGS: 266 15:01:29 -548.775812 85.640945 BFGS: 267 15:01:30 -550.138558 85.181015 BFGS: 268 15:01:30 -551.497093 84.603196 BFGS: 269 15:01:31 -552.892196 84.125846 BFGS: 270 15:01:31 -554.288608 83.473259 BFGS: 271 15:01:32 -555.732375 82.793186 BFGS: 272 15:01:32 -557.223803 82.331611 BFGS: 273 15:01:32 -558.771690 81.736114 BFGS: 274 15:01:33 -560.395853 80.961683 BFGS: 275 15:01:33 -562.038532 80.105079 BFGS: 276 15:01:33 -563.719359 79.527731 BFGS: 277 15:01:34 -565.421745 79.144247 BFGS: 278 15:01:34 -567.175267 79.001423 BFGS: 279 15:01:34 -568.980030 81.843099 BFGS: 280 15:01:35 -570.819200 85.101430 BFGS: 281 15:01:35 -572.737757 87.460934 BFGS: 282 15:01:35 -574.703762 89.972663 BFGS: 283 15:01:36 -576.766575 92.314640 BFGS: 284 15:01:36 -578.948151 93.906575 BFGS: 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-1115.212281 4.099614 BFGS: 940 15:05:11 -1115.230262 4.090443 BFGS: 941 15:05:12 -1115.246062 4.080098 BFGS: 942 15:05:12 -1115.262330 4.061247 BFGS: 943 15:05:12 -1115.276438 4.038631 BFGS: 944 15:05:13 -1115.290780 4.009787 BFGS: 945 15:05:13 -1115.303493 3.967422 BFGS: 946 15:05:13 -1115.316103 3.917516 BFGS: 947 15:05:13 -1115.328207 3.844947 BFGS: 948 15:05:14 -1115.340168 3.761864 BFGS: 949 15:05:14 -1115.355291 3.596108 BFGS: 950 15:05:15 -1115.372338 3.515280 BFGS: 951 15:05:15 -1115.394977 3.486713 BFGS: 952 15:05:15 -1115.416989 3.462521 BFGS: 953 15:05:15 -1115.430913 3.441980 BFGS: 954 15:05:16 -1115.444159 3.451782 BFGS: 955 15:05:16 -1115.456612 3.456228 BFGS: 956 15:05:16 -1115.468741 3.495544 BFGS: 957 15:05:17 -1115.481416 3.518238 BFGS: 958 15:05:17 -1115.494648 3.566516 BFGS: 959 15:05:18 -1115.509746 3.603155 BFGS: 960 15:05:18 -1115.526719 3.648287 BFGS: 961 15:05:18 -1115.546836 3.694536 BFGS: 962 15:05:19 -1115.569748 3.725649 BFGS: 963 15:05:19 -1115.595269 3.780982 BFGS: 964 15:05:19 -1115.623494 3.765191 BFGS: 965 15:05:20 -1115.652642 3.800494 BFGS: 966 15:05:20 -1115.683101 3.773297 BFGS: 967 15:05:20 -1115.713449 3.822456 BFGS: 968 15:05:20 -1115.744124 3.846736 BFGS: 969 15:05:21 -1115.774603 3.883090 BFGS: 970 15:05:21 -1115.805053 3.892765 BFGS: 971 15:05:21 -1115.835601 3.916214 BFGS: 972 15:05:21 -1115.865760 3.911308 BFGS: 973 15:05:22 -1115.896070 3.922866 BFGS: 974 15:05:22 -1115.925942 3.900655 BFGS: 975 15:05:23 -1115.956076 3.903048 BFGS: 976 15:05:23 -1115.985528 3.868090 BFGS: 977 15:05:23 -1116.015355 3.857414 BFGS: 978 15:05:24 -1116.044071 3.834055 BFGS: 979 15:05:24 -1116.073004 3.903217 BFGS: 980 15:05:25 -1116.100786 3.941671 BFGS: 981 15:05:25 -1116.128324 3.992818 BFGS: 982 15:05:25 -1116.154718 4.024313 BFGS: 983 15:05:26 -1116.180393 4.055722 BFGS: 984 15:05:26 -1116.204480 4.082514 BFGS: 985 15:05:26 -1116.227644 4.091018 BFGS: 986 15:05:27 -1116.248959 4.109725 BFGS: 987 15:05:27 -1116.268807 4.096208 BFGS: 988 15:05:27 -1116.286807 4.106942 BFGS: 989 15:05:27 -1116.302680 4.071509 BFGS: 990 15:05:28 -1116.316967 4.066271 BFGS: 991 15:05:28 -1116.328694 4.008678 BFGS: 992 15:05:29 -1116.339043 3.980490 BFGS: 993 15:05:29 -1116.346984 3.899197 BFGS: 994 15:05:29 -1116.354327 3.821792 BFGS: 995 15:05:29 -1116.360713 3.713964 BFGS: 996 15:05:29 -1116.369568 3.502075 BFGS: 997 15:05:30 -1116.381332 3.399408 BFGS: 998 15:05:30 -1116.397437 3.031718 BFGS: 999 15:05:30 -1116.411132 3.157692 BFGS: 1000 15:05:31 -1116.423462 3.071344 BFGS: 1001 15:05:31 -1116.434090 3.091821 BFGS: 1002 15:05:31 -1116.443775 3.107214 BFGS: 1003 15:05:32 -1116.452891 3.106520 BFGS: 1004 15:05:32 -1116.461723 3.113420 BFGS: 1005 15:05:32 -1116.470237 3.107877 BFGS: 1006 15:05:33 -1116.478589 3.109154 BFGS: 1007 15:05:33 -1116.486628 3.100787 BFGS: 1008 15:05:33 -1116.494572 3.098494 BFGS: 1009 15:05:34 -1116.502163 3.087206 BFGS: 1010 15:05:34 -1116.509676 3.080985 BFGS: 1011 15:05:34 -1116.516852 3.066419 BFGS: 1012 15:05:34 -1116.523946 3.059053 BFGS: 1013 15:05:35 -1116.530633 3.042314 BFGS: 1014 15:05:35 -1116.537304 3.033506 BFGS: 1015 15:05:35 -1116.543406 3.013717 BFGS: 1016 15:05:36 -1116.549568 3.004978 BFGS: 1017 15:05:36 -1116.555145 2.983278 BFGS: 1018 15:05:36 -1116.560726 2.971996 BFGS: 1019 15:05:37 -1116.565776 2.950249 BFGS: 1020 15:05:37 -1116.570843 2.926315 BFGS: 1021 15:05:37 -1116.575224 2.901517 BFGS: 1022 15:05:37 -1116.579582 2.881186 BFGS: 1023 15:05:37 -1116.583488 2.859398 BFGS: 1024 15:05:37 -1116.587210 2.838979 BFGS: 1025 15:05:38 -1116.590586 2.817079 BFGS: 1026 15:05:38 -1116.593763 2.796257 BFGS: 1027 15:05:38 -1116.596664 2.772726 BFGS: 1028 15:05:38 -1116.599406 2.750219 BFGS: 1029 15:05:38 -1116.601930 2.725232 BFGS: 1030 15:05:38 -1116.604423 2.701390 BFGS: 1031 15:05:38 -1116.606827 2.674848 BFGS: 1032 15:05:38 -1116.609382 2.649482 BFGS: 1033 15:05:38 -1116.611982 2.619552 BFGS: 1034 15:05:39 -1116.614962 2.593765 BFGS: 1035 15:05:39 -1116.618054 2.559409 BFGS: 1036 15:05:39 -1116.621716 2.533564 BFGS: 1037 15:05:39 -1116.625480 2.494982 BFGS: 1038 15:05:40 -1116.629912 2.465534 BFGS: 1039 15:05:40 -1116.634478 2.425470 BFGS: 1040 15:05:40 -1116.639653 2.391741 BFGS: 1041 15:05:40 -1116.644984 2.351108 BFGS: 1042 15:05:41 -1116.650844 2.312276 BFGS: 1043 15:05:41 -1116.656818 2.269881 BFGS: 1044 15:05:41 -1116.663242 2.228618 BFGS: 1045 15:05:42 -1116.669746 2.183006 BFGS: 1046 15:05:42 -1116.676410 2.147251 BFGS: 1047 15:05:42 -1116.683550 2.102694 BFGS: 1048 15:05:43 -1116.690616 2.059465 BFGS: 1049 15:05:43 -1116.697950 2.013571 BFGS: 1050 15:05:43 -1116.705278 1.965431 BFGS: 1051 15:05:43 -1116.712797 1.917068 BFGS: 1052 15:05:44 -1116.720201 1.866451 BFGS: 1053 15:05:44 -1116.727771 1.817871 BFGS: 1054 15:05:44 -1116.735200 1.766353 BFGS: 1055 15:05:45 -1116.742794 1.717009 BFGS: 1056 15:05:45 -1116.750132 1.666667 BFGS: 1057 15:05:45 -1116.757657 1.617984 BFGS: 1058 15:05:46 -1116.764769 1.569084 BFGS: 1059 15:05:46 -1116.772155 1.523089 BFGS: 1060 15:05:46 -1116.778969 1.477987 BFGS: 1061 15:05:46 -1116.786038 1.433198 BFGS: 1062 15:05:47 -1116.792621 1.392230 BFGS: 1063 15:05:47 -1116.799256 1.352564 BFGS: 1064 15:05:47 -1116.805488 1.315392 BFGS: 1065 15:05:47 -1116.811681 1.278012 BFGS: 1066 15:05:48 -1116.817544 1.244100 BFGS: 1067 15:05:48 -1116.823172 1.210592 BFGS: 1068 15:05:48 -1116.828509 1.178438 BFGS: 1069 15:05:49 -1116.833564 1.145793 BFGS: 1070 15:05:49 -1116.838285 1.113234 BFGS: 1071 15:05:49 -1116.842641 1.077809 BFGS: 1072 15:05:50 -1116.846648 1.040575 BFGS: 1073 15:05:50 -1116.850221 0.997697 BFGS: 1074 15:05:50 -1116.853448 0.949714 BFGS: 1075 15:05:50 -1116.856164 0.890631 BFGS: 1076 15:05:50 -1116.858538 0.820208 BFGS: 1077 15:05:51 -1116.860566 0.732249 BFGS: 1078 15:05:51 -1116.862588 0.648724 BFGS: 1079 15:05:51 -1116.864917 0.589342 BFGS: 1080 15:05:52 -1116.867161 0.558855 BFGS: 1081 15:05:52 -1116.869404 0.542339 BFGS: 1082 15:05:52 -1116.871596 0.528668 BFGS: 1083 15:05:53 -1116.873760 0.516734 BFGS: 1084 15:05:53 -1116.875887 0.499161 BFGS: 1085 15:05:53 -1116.877962 0.476752 BFGS: 1086 15:05:53 -1116.879991 0.444907 BFGS: 1087 15:05:54 -1116.881983 0.397285 BFGS: 1088 15:05:54 -1116.883929 0.327905 BFGS: 1089 15:05:54 -1116.885818 0.220276 BFGS: 1090 15:05:54 -1116.886633 0.205969 BFGS: 1091 15:05:55 -1116.887213 0.230799 BFGS: 1092 15:05:55 -1116.887313 0.248987 BFGS: 1093 15:05:55 -1116.887355 0.249605 BFGS: 1094 15:05:56 -1116.887411 0.253791 BFGS: 1095 15:05:56 -1116.887456 0.255610 BFGS: 1096 15:05:56 -1116.887489 0.260806 BFGS: 1097 15:05:56 -1116.887518 0.263515 BFGS: 1098 15:05:57 -1116.887546 0.265590 BFGS: 1099 15:05:57 -1116.887577 0.265385 BFGS: 1100 15:05:57 -1116.887607 0.261757 BFGS: 1101 15:05:58 -1116.887636 0.258815 BFGS: 1102 15:05:58 -1116.887670 0.254012 BFGS: 1103 15:05:58 -1116.887718 0.252846 BFGS: 1104 15:05:59 -1116.887789 0.264860 BFGS: 1105 15:05:59 -1116.887892 0.281419 BFGS: 1106 15:05:59 -1116.888043 0.290783 BFGS: 1107 15:05:59 -1116.888267 0.297464 BFGS: 1108 15:05:59 -1116.888627 0.271587 BFGS: 1109 15:06:00 -1116.889091 0.231427 BFGS: 1110 15:06:00 -1116.889599 0.148025 BFGS: 1111 15:06:00 -1116.890029 0.122656 BFGS: 1112 15:06:01 -1116.890342 0.089577 BFGS: 1113 15:06:01 -1116.890561 0.055630 BFGS: 1114 15:06:01 -1116.890680 0.040549 BFGS: 1115 15:06:01 -1116.890729 0.026656 BFGS: 1116 15:06:02 -1116.890750 0.020164 BFGS: 1117 15:06:02 -1116.890759 0.012416 BFGS: 1118 15:06:02 -1116.890764 0.008066 BFGS: 1119 15:06:02 -1116.890765 0.005460 BFGS: 1120 15:06:03 -1116.890766 0.004251 BFGS: 1121 15:06:03 -1116.890766 0.003170 BFGS: 1122 15:06:03 -1116.890766 0.001842 BFGS: 1123 15:06:03 -1116.890766 0.001252 BFGS: 1124 15:06:04 -1116.890766 0.000723 BFGS: 1125 15:06:04 -1116.890766 0.000623 BFGS: 1126 15:06:04 -1116.890766 0.000409 BFGS: 1127 15:06:05 -1116.890766 0.000246 BFGS: 1128 15:06:05 -1116.890766 0.000155 BFGS: 1129 15:06:05 -1116.890767 0.000120 BFGS: 1130 15:06:06 -1116.890767 0.000065 BFGS: 1131 15:06:06 -1116.890767 0.000047 BFGS: 1132 15:06:06 -1116.890767 0.000027 BFGS: 1133 15:06:07 -1116.890767 0.000022 BFGS: 1134 15:06:07 -1116.890767 0.000018 BFGS: 1135 15:06:08 -1116.890767 0.000011 BFGS: 1136 15:06:08 -1116.890767 0.000009 BFGS: 1137 15:06:09 -1116.890767 0.000005 BFGS: 1138 15:06:09 -1116.890767 0.000002 BFGS: 1139 15:06:09 -1116.890767 0.000001 BFGS: 1140 15:06:10 -1116.890767 0.000001 BFGS: 1141 15:06:10 -1116.890767 0.000000 BFGS: 1142 15:06:11 -1116.890767 0.000000 BFGS: 1143 15:06:11 -1116.890767 0.000000 BFGS: 1144 15:06:12 -1116.890767 0.000000 BFGS: 1145 15:06:12 -1116.890767 0.000000 BFGS: 1146 15:06:13 -1116.890767 0.000000 BFGS: 1147 15:06:13 -1116.890767 0.000000 BFGS: 1148 15:06:13 -1116.890767 0.000000 BFGS: 1149 15:06:14 -1116.890767 0.000000 BFGS: 1150 15:06:14 -1116.890767 0.000000 BFGS: 1151 15:06:15 -1116.890767 0.000000 BFGS: 1152 15:06:15 -1116.890767 0.000000 BFGS: 1153 15:06:15 -1116.890767 0.000000 BFGS: 1154 15:06:16 -1116.890767 0.000000 BFGS: 1155 15:06:16 -1116.890767 0.000000 BFGS: 1156 15:06:17 -1116.890767 0.000000 BFGS: 1157 15:06:17 -1116.890767 0.000000 BFGS: 1158 15:06:17 -1116.890767 0.000000 BFGS: 1159 15:06:18 -1116.890767 0.000000 BFGS: 1160 15:06:18 -1116.890767 0.000000 BFGS: 1161 15:06:18 -1116.890767 0.000000 BFGS: 1162 15:06:18 -1116.890767 0.000000 BFGS: 1163 15:06:19 -1116.890767 0.000000 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