element(s): ['O', 'Si'] AFLOW prototype label: A2B_cP36_195_fgj_j Parameter names: ['a', 'x1', 'x2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.7937', '0.25171382', '0.8348306', '0.73830109', '0.31664947', '0.91585092', '0.91632913', '0.33630538', '0.85559327'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si'] representative atom coordinates = [[0.25171382 0. 0. ] [0.8348306 0. 0.5 ] [0.73830109 0.31664947 0.91585092] [0.91632913 0.33630538 0.85559327]] spacegroup = 195 cell = [[8.7937, 0, 0], [0, 8.7937, 0], [0, 0, 8.7937]] ========================================= Step Time Energy fmax BFGS: 0 17:25:59 -192.686787 22.464100 BFGS: 1 17:26:00 -213.566726 18.033783 BFGS: 2 17:26:00 -226.221536 14.237464 BFGS: 3 17:26:00 -236.881743 15.819895 BFGS: 4 17:26:01 -245.007182 9.548299 BFGS: 5 17:26:02 -250.965880 7.405139 BFGS: 6 17:26:02 -254.963257 5.316467 BFGS: 7 17:26:03 -258.148620 4.414877 BFGS: 8 17:26:03 -260.441491 3.613024 BFGS: 9 17:26:04 -262.404423 3.898356 BFGS: 10 17:26:04 -264.206962 4.290757 BFGS: 11 17:26:05 -265.940390 4.615379 BFGS: 12 17:26:06 -267.660600 4.901783 BFGS: 13 17:26:06 -269.395108 5.165946 BFGS: 14 17:26:06 -271.145001 5.415889 BFGS: 15 17:26:07 -272.901515 5.648948 BFGS: 16 17:26:07 -274.660211 5.858754 BFGS: 17 17:26:08 -276.416871 6.059022 BFGS: 18 17:26:08 -278.176081 6.235275 BFGS: 19 17:26:09 -279.929051 6.344705 BFGS: 20 17:26:09 -281.764079 7.828255 BFGS: 21 17:26:09 -284.201861 9.104744 BFGS: 22 17:26:10 -287.141420 9.771617 BFGS: 23 17:26:10 -290.769177 11.349450 BFGS: 24 17:26:11 -295.330810 14.841306 BFGS: 25 17:26:11 -301.050229 18.835058 BFGS: 26 17:26:12 -307.945188 22.256132 BFGS: 27 17:26:12 -315.454868 22.169216 BFGS: 28 17:26:13 -321.567331 11.148297 BFGS: 29 17:26:14 -321.204521 29.767048 BFGS: 30 17:26:14 -323.721735 10.384729 BFGS: 31 17:26:15 -324.852750 10.577125 BFGS: 32 17:26:16 -326.659247 10.802282 BFGS: 33 17:26:16 -328.716014 11.021498 BFGS: 34 17:26:17 -331.223078 11.249843 BFGS: 35 17:26:18 -334.004533 11.452164 BFGS: 36 17:26:18 -337.177348 11.617483 BFGS: 37 17:26:18 -340.918192 11.738962 BFGS: 38 17:26:18 -345.233936 11.819070 BFGS: 39 17:26:19 -349.463340 11.891059 BFGS: 40 17:26:19 -351.810246 12.378507 BFGS: 41 17:26:20 -353.275588 12.916587 BFGS: 42 17:26:20 -354.689202 13.316498 BFGS: 43 17:26:20 -356.107057 13.636019 BFGS: 44 17:26:21 -357.523243 13.943492 BFGS: 45 17:26:21 -358.937977 14.234994 BFGS: 46 17:26:22 -360.349194 14.512491 BFGS: 47 17:26:22 -361.755722 14.778756 BFGS: 48 17:26:23 -363.155743 15.028725 BFGS: 49 17:26:23 -364.547990 15.264813 BFGS: 50 17:26:23 -365.930854 15.487536 BFGS: 51 17:26:23 -367.303639 15.694920 BFGS: 52 17:26:24 -368.664284 15.892514 BFGS: 53 17:26:24 -370.012839 16.080118 BFGS: 54 17:26:24 -371.347549 16.253991 BFGS: 55 17:26:24 -372.668396 16.417887 BFGS: 56 17:26:24 -373.975387 16.571479 BFGS: 57 17:26:25 -375.268295 16.717946 BFGS: 58 17:26:25 -376.548119 16.858656 BFGS: 59 17:26:25 -377.815386 16.994108 BFGS: 60 17:26:25 -379.071063 17.122710 BFGS: 61 17:26:26 -380.316643 17.245650 BFGS: 62 17:26:26 -381.553322 17.364923 BFGS: 63 17:26:26 -382.782459 17.481511 BFGS: 64 17:26:26 -384.005639 17.595942 BFGS: 65 17:26:26 -385.224495 17.708657 BFGS: 66 17:26:26 -386.440662 17.819988 BFGS: 67 17:26:26 -387.656200 17.930165 BFGS: 68 17:26:26 -388.872373 18.040111 BFGS: 69 17:26:26 -390.090553 18.148535 BFGS: 70 17:26:26 -391.330009 18.245571 BFGS: 71 17:26:27 -392.612708 18.341911 BFGS: 72 17:26:27 -393.963086 18.428766 BFGS: 73 17:26:27 -395.392135 18.486097 BFGS: 74 17:26:27 -396.895864 18.510027 BFGS: 75 17:26:28 -398.477727 18.491624 BFGS: 76 17:26:28 -400.138880 18.431540 BFGS: 77 17:26:28 -401.883071 18.330485 BFGS: 78 17:26:28 -403.715847 18.190694 BFGS: 79 17:26:29 -405.645775 18.010802 BFGS: 80 17:26:29 -407.675213 17.795861 BFGS: 81 17:26:29 -409.812209 17.547336 BFGS: 82 17:26:30 -412.065760 17.268326 BFGS: 83 17:26:30 -414.444951 16.959809 BFGS: 84 17:26:30 -416.961067 16.625388 BFGS: 85 17:26:30 -419.627731 16.266054 BFGS: 86 17:26:31 -422.459839 15.889583 BFGS: 87 17:26:31 -425.473822 15.490582 BFGS: 88 17:26:31 -428.686842 15.079824 BFGS: 89 17:26:32 -432.134313 14.654116 BFGS: 90 17:26:32 -435.842856 14.222140 BFGS: 91 17:26:32 -439.847589 13.785813 BFGS: 92 17:26:32 -444.195058 13.348648 BFGS: 93 17:26:33 -448.933727 12.918900 BFGS: 94 17:26:33 -454.125328 12.506506 BFGS: 95 17:26:33 -459.842227 12.121172 BFGS: 96 17:26:33 -466.162734 11.769849 BFGS: 97 17:26:34 -473.172136 12.322273 BFGS: 98 17:26:34 -480.980679 13.425778 BFGS: 99 17:26:34 -489.703646 14.514332 BFGS: 100 17:26:35 -499.466381 15.475970 BFGS: 101 17:26:35 -510.469291 16.282798 BFGS: 102 17:26:35 -520.708304 16.984895 BFGS: 103 17:26:35 -526.029741 17.409546 BFGS: 104 17:26:36 -536.063065 18.157729 BFGS: 105 17:26:36 -546.784076 18.436162 BFGS: 106 17:26:36 -557.543925 18.406394 BFGS: 107 17:26:37 -567.705901 17.689527 BFGS: 108 17:26:37 -577.148718 16.322190 BFGS: 109 17:26:37 -585.663140 16.943115 BFGS: 110 17:26:37 -590.362108 17.447130 BFGS: 111 17:26:37 -593.799875 17.441118 BFGS: 112 17:26:37 -596.036959 17.784995 BFGS: 113 17:26:38 -598.257729 17.553136 BFGS: 114 17:26:38 -600.025039 17.741633 BFGS: 115 17:26:38 -601.845377 17.548833 BFGS: 116 17:26:38 -603.536626 17.438355 BFGS: 117 17:26:38 -605.236097 17.182091 BFGS: 118 17:26:38 -606.909774 16.893734 BFGS: 119 17:26:38 -608.591337 16.536522 BFGS: 120 17:26:39 -610.273242 16.144637 BFGS: 121 17:26:39 -611.959715 15.721957 BFGS: 122 17:26:39 -613.656367 15.279078 BFGS: 123 17:26:39 -615.363543 14.821626 BFGS: 124 17:26:39 -617.081054 14.358063 BFGS: 125 17:26:39 -618.810011 13.898647 BFGS: 126 17:26:40 -620.551055 13.448480 BFGS: 127 17:26:40 -622.299919 13.011480 BFGS: 128 17:26:41 -624.063133 12.591426 BFGS: 129 17:26:41 -625.828204 12.199322 BFGS: 130 17:26:42 -627.612595 11.831899 BFGS: 131 17:26:42 -629.394494 11.502956 BFGS: 132 17:26:42 -631.198526 11.331583 BFGS: 133 17:26:43 -633.008276 11.316057 BFGS: 134 17:26:43 -634.833341 11.303482 BFGS: 135 17:26:43 -636.666566 11.295325 BFGS: 136 17:26:44 -638.506073 11.290194 BFGS: 137 17:26:44 -640.362984 11.284351 BFGS: 138 17:26:45 -642.221890 11.286497 BFGS: 139 17:26:45 -644.105891 11.280499 BFGS: 140 17:26:45 -645.986558 11.292933 BFGS: 141 17:26:46 -647.894803 11.291480 BFGS: 142 17:26:46 -649.792325 11.313687 BFGS: 143 17:26:46 -651.731419 11.316434 BFGS: 144 17:26:47 -653.652264 11.346382 BFGS: 145 17:26:47 -655.616336 11.523826 BFGS: 146 17:26:48 -657.563871 11.831820 BFGS: 147 17:26:48 -659.556119 12.178841 BFGS: 148 17:26:48 -661.533812 12.540361 BFGS: 149 17:26:49 -663.552838 12.926895 BFGS: 150 17:26:49 -665.563214 13.322990 BFGS: 151 17:26:49 -667.610908 13.738788 BFGS: 152 17:26:50 -669.653056 14.158695 BFGS: 153 17:26:50 -671.732310 14.591445 BFGS: 154 17:26:50 -673.804722 15.023104 BFGS: 155 17:26:51 -675.917590 15.459251 BFGS: 156 17:26:51 -678.017811 15.891883 BFGS: 157 17:26:51 -680.155868 16.324040 BFGS: 158 17:26:52 -682.282590 16.745807 BFGS: 159 17:26:52 -684.439741 17.159425 BFGS: 160 17:26:52 -686.583764 17.559402 BFGS: 161 17:26:53 -688.749510 17.946193 BFGS: 162 17:26:53 -690.893385 18.315018 BFGS: 163 17:26:53 -693.045226 18.659102 BFGS: 164 17:26:54 -695.166439 18.983932 BFGS: 165 17:26:54 -697.281653 19.281004 BFGS: 166 17:26:55 -699.347451 19.546162 BFGS: 167 17:26:55 -701.399199 19.771223 BFGS: 168 17:26:56 -703.381237 19.968842 BFGS: 169 17:26:56 -705.339523 20.110743 BFGS: 170 17:26:57 -707.216607 20.219792 BFGS: 171 17:26:57 -709.078823 20.252481 BFGS: 172 17:26:58 -710.832566 20.259488 BFGS: 173 17:26:58 -712.596984 20.150859 BFGS: 174 17:26:58 -714.223180 20.038481 BFGS: 175 17:26:59 -715.896213 19.745533 BFGS: 176 17:26:59 -717.388865 19.498740 BFGS: 177 17:26:59 -718.955988 18.994392 BFGS: 178 17:27:00 -720.329895 18.565752 BFGS: 179 17:27:00 -721.751390 17.857869 BFGS: 180 17:27:00 -723.011672 17.189430 BFGS: 181 17:27:01 -724.273324 16.255654 BFGS: 182 17:27:01 -725.396992 15.307423 BFGS: 183 17:27:01 -726.478119 14.091036 BFGS: 184 17:27:02 -727.406670 12.809314 BFGS: 185 17:27:02 -728.216587 11.149571 BFGS: 186 17:27:02 -728.618706 10.226867 BFGS: 187 17:27:03 -728.905824 10.222877 BFGS: 188 17:27:03 -729.357699 10.601267 BFGS: 189 17:27:04 -729.644283 10.864083 BFGS: 190 17:27:04 -729.874698 11.202979 BFGS: 191 17:27:04 -730.050212 11.379284 BFGS: 192 17:27:05 -730.259710 11.584285 BFGS: 193 17:27:05 -730.650011 11.768651 BFGS: 194 17:27:05 -731.174692 11.933257 BFGS: 195 17:27:06 -731.872811 11.644786 BFGS: 196 17:27:06 -732.534897 11.122344 BFGS: 197 17:27:06 -733.365070 10.299270 BFGS: 198 17:27:07 -734.406417 9.281894 BFGS: 199 17:27:07 -735.722044 7.977540 BFGS: 200 17:27:07 -737.333169 7.045190 BFGS: 201 17:27:08 -739.255100 4.680437 BFGS: 202 17:27:08 -740.213777 3.419618 BFGS: 203 17:27:09 -740.515272 2.251255 BFGS: 204 17:27:09 -740.690955 1.284249 BFGS: 205 17:27:09 -740.721575 1.153641 BFGS: 206 17:27:10 -740.740585 0.734944 BFGS: 207 17:27:10 -740.753505 0.222728 BFGS: 208 17:27:11 -740.755287 0.036105 BFGS: 209 17:27:11 -740.755353 0.007457 BFGS: 210 17:27:11 -740.755355 0.000879 BFGS: 211 17:27:12 -740.755355 0.000121 BFGS: 212 17:27:12 -740.755355 0.000013 BFGS: 213 17:27:12 -740.755355 0.000002 BFGS: 214 17:27:13 -740.755355 0.000000 BFGS: 215 17:27:13 -740.755355 0.000000 BFGS: 216 17:27:13 -740.755355 0.000000 Minimization converged after 216 steps. Maximum force component: 3.202623981189817e-09 eV/Angstrom Maximum stress component: 3.017220429172323e-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 = [[1.35327435e-01 0.00000000e+00 0.00000000e+00] [8.64672565e-01 0.00000000e+00 0.00000000e+00] [0.00000000e+00 1.35327435e-01 0.00000000e+00] [0.00000000e+00 8.64672565e-01 0.00000000e+00] [0.00000000e+00 0.00000000e+00 1.35327435e-01] [0.00000000e+00 0.00000000e+00 8.64672565e-01] [8.63284741e-01 0.00000000e+00 5.00000000e-01] [1.36715259e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 8.63284741e-01 0.00000000e+00] [5.00000000e-01 1.36715259e-01 8.20803620e-35] [0.00000000e+00 5.00000000e-01 8.63284741e-01] [3.04683311e-35 5.00000000e-01 1.36715259e-01] [9.04654470e-01 4.01993126e-01 1.62314606e-13] [9.53455304e-02 5.98006874e-01 1.62314606e-13] [9.53455304e-02 4.01993126e-01 1.00000000e+00] [9.04654470e-01 5.98006874e-01 1.00000000e+00] [1.62314606e-13 9.04654470e-01 4.01993126e-01] [1.62314606e-13 9.53455304e-02 5.98006874e-01] [1.00000000e+00 9.53455304e-02 4.01993126e-01] [1.00000000e+00 9.04654470e-01 5.98006874e-01] [4.01993126e-01 1.62314606e-13 9.04654470e-01] [5.98006874e-01 1.62314606e-13 9.53455304e-02] [4.01993126e-01 1.00000000e+00 9.53455304e-02] [5.98006874e-01 1.00000000e+00 9.04654470e-01] [1.76680892e-12 2.59598591e-01 7.88491814e-01] [1.00000000e+00 7.40401409e-01 7.88491814e-01] [1.00000000e+00 2.59598591e-01 2.11508186e-01] [1.76680892e-12 7.40401409e-01 2.11508186e-01] [7.88491814e-01 1.76703097e-12 2.59598591e-01] [7.88491814e-01 1.00000000e+00 7.40401409e-01] [2.11508186e-01 1.00000000e+00 2.59598591e-01] [2.11508186e-01 1.76703097e-12 7.40401409e-01] [2.59598591e-01 7.88491814e-01 1.76703097e-12] [7.40401409e-01 7.88491814e-01 1.00000000e+00] [2.59598591e-01 2.11508186e-01 1.00000000e+00] [7.40401409e-01 2.11508186e-01 1.76703097e-12]] cellpar = Cell([6.724604790353105, 6.724604790353105, 6.724604790353105]) forces = [[-2.62638351e-09 0.00000000e+00 0.00000000e+00] [ 2.62638351e-09 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 -2.62638351e-09 0.00000000e+00] [ 0.00000000e+00 2.62638351e-09 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 -2.62638351e-09] [ 0.00000000e+00 0.00000000e+00 2.62638351e-09] [-3.20262398e-09 -7.07303710e-30 0.00000000e+00] [ 3.20262398e-09 -7.07303710e-30 0.00000000e+00] [ 0.00000000e+00 -3.20262398e-09 -7.07303710e-30] [ 0.00000000e+00 3.20262398e-09 -7.07303710e-30] [-7.07303710e-30 0.00000000e+00 -3.20262398e-09] [-7.07303710e-30 0.00000000e+00 3.20262398e-09] [ 5.29236141e-11 -1.41419379e-09 -7.00911900e-10] [-5.29236141e-11 1.41419379e-09 -7.00911900e-10] [-5.29236141e-11 -1.41419379e-09 7.00911900e-10] [ 5.29236141e-11 1.41419379e-09 7.00911900e-10] [-7.00911900e-10 5.29236141e-11 -1.41419379e-09] [-7.00911900e-10 -5.29236141e-11 1.41419379e-09] [ 7.00911900e-10 -5.29236141e-11 -1.41419379e-09] [ 7.00911900e-10 5.29236141e-11 1.41419379e-09] [-1.41419379e-09 -7.00911900e-10 5.29236141e-11] [ 1.41419379e-09 -7.00911900e-10 -5.29236141e-11] [-1.41419379e-09 7.00911900e-10 -5.29236141e-11] [ 1.41419379e-09 7.00911900e-10 5.29236141e-11] [-1.17979018e-09 -5.43431981e-10 -4.97263826e-10] [ 1.17979018e-09 5.43431981e-10 -4.97263826e-10] [ 1.17979018e-09 -5.43431981e-10 4.97263826e-10] [-1.17979018e-09 5.43431981e-10 4.97263826e-10] [-4.97263826e-10 -1.17979018e-09 -5.43431981e-10] [-4.97263826e-10 1.17979018e-09 5.43431981e-10] [ 4.97263826e-10 1.17979018e-09 -5.43431981e-10] [ 4.97263826e-10 -1.17979018e-09 5.43431981e-10] [-5.43431981e-10 -4.97263826e-10 -1.17979018e-09] [ 5.43431981e-10 -4.97263826e-10 1.17979018e-09] [-5.43431981e-10 4.97263826e-10 1.17979018e-09] [ 5.43431981e-10 4.97263826e-10 -1.17979018e-09]] stress = [-3.01722043e-11 -3.01722043e-11 -3.01722043e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -20.57653763115741 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_cP36_195_fgj_j, while relaxed is A2B_cP36_200_efj_j. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.