element(s): ['O', 'Si'] AFLOW prototype label: A2B_tP24_125_efk_m Parameter names: ['a', 'c/a', 'x3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.7144', '0.4394713', '0.93832935', '0.39915787', '0.83208153'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si'] representative atom coordinates = [[0.25 0.25 0. ] [0.25 0.25 0.5 ] [0.68832935 0. 0. ] [0.64915787 0.14915787 0.83208153]] spacegroup = 125 cell = [[9.7144, 0, 0], [0, 9.7144, 0], [0, 0, 4.2692]] ========================================= Step Time Energy fmax BFGS: 0 12:28:22 -97.940866 70.809214 BFGS: 1 12:28:22 -120.998642 43.539874 BFGS: 2 12:28:23 -132.421326 38.250849 BFGS: 3 12:28:23 -142.793258 28.479754 BFGS: 4 12:28:23 -150.053625 21.013065 BFGS: 5 12:28:24 -154.554624 15.750813 BFGS: 6 12:28:24 -157.380648 12.029251 BFGS: 7 12:28:25 -159.329043 9.293496 BFGS: 8 12:28:25 -160.796827 7.258422 BFGS: 9 12:28:26 -161.911245 5.804576 BFGS: 10 12:28:26 -162.788884 4.755521 BFGS: 11 12:28:27 -163.516851 3.977409 BFGS: 12 12:28:27 -164.144407 3.393908 BFGS: 13 12:28:28 -164.702251 3.210015 BFGS: 14 12:28:28 -165.211688 3.233393 BFGS: 15 12:28:29 -165.683454 3.238728 BFGS: 16 12:28:29 -166.126173 3.229757 BFGS: 17 12:28:30 -166.546212 3.209247 BFGS: 18 12:28:30 -166.948493 3.179305 BFGS: 19 12:28:31 -167.337074 3.141603 BFGS: 20 12:28:31 -167.715664 3.113490 BFGS: 21 12:28:32 -168.088857 3.064901 BFGS: 22 12:28:32 -168.459723 3.012465 BFGS: 23 12:28:33 -168.831972 2.956727 BFGS: 24 12:28:33 -169.206454 2.898606 BFGS: 25 12:28:34 -169.586607 2.848865 BFGS: 26 12:28:34 -169.976884 2.787267 BFGS: 27 12:28:35 -170.381729 2.725193 BFGS: 28 12:28:35 -170.807882 2.663854 BFGS: 29 12:28:36 -171.264125 2.603105 BFGS: 30 12:28:36 -171.761627 2.545663 BFGS: 31 12:28:37 -172.316628 2.493372 BFGS: 32 12:28:37 -172.952414 2.601082 BFGS: 33 12:28:38 -173.703470 2.973624 BFGS: 34 12:28:38 -174.622312 3.450698 BFGS: 35 12:28:39 -175.791288 4.075548 BFGS: 36 12:28:39 -177.343813 4.915293 BFGS: 37 12:28:40 -179.504505 6.077871 BFGS: 38 12:28:40 -182.678698 7.776666 BFGS: 39 12:28:41 -186.976034 9.945306 BFGS: 40 12:28:41 -192.183373 12.396517 BFGS: 41 12:28:42 -198.374383 14.957693 BFGS: 42 12:28:43 -205.499782 17.093455 BFGS: 43 12:28:43 -213.169829 17.410649 BFGS: 44 12:28:44 -220.144401 12.479544 BFGS: 45 12:28:44 -223.277978 5.836076 BFGS: 46 12:28:45 -223.718201 5.237343 BFGS: 47 12:28:45 -224.127961 5.009674 BFGS: 48 12:28:46 -224.564848 5.664026 BFGS: 49 12:28:46 -225.016578 6.409702 BFGS: 50 12:28:47 -225.471053 7.166362 BFGS: 51 12:28:48 -225.925568 7.945418 BFGS: 52 12:28:48 -226.380801 8.744912 BFGS: 53 12:28:49 -226.834573 9.566180 BFGS: 54 12:28:49 -227.287263 10.407182 BFGS: 55 12:28:50 -227.738362 11.269371 BFGS: 56 12:28:50 -228.187726 12.153098 BFGS: 57 12:28:51 -228.635044 13.059544 BFGS: 58 12:28:51 -229.080070 13.989844 BFGS: 59 12:28:52 -229.522537 14.945430 BFGS: 60 12:28:52 -229.962201 15.927878 BFGS: 61 12:28:53 -230.398835 16.938966 BFGS: 62 12:28:54 -230.832254 17.980659 BFGS: 63 12:28:54 -231.262323 19.055124 BFGS: 64 12:28:55 -231.689065 20.162507 BFGS: 65 12:28:55 -232.113245 21.311225 BFGS: 66 12:28:56 -232.534286 22.500719 BFGS: 67 12:28:56 -232.953418 23.739284 BFGS: 68 12:28:57 -233.369569 25.017848 BFGS: 69 12:28:57 -233.784564 26.345681 BFGS: 70 12:28:58 -234.200184 27.728446 BFGS: 71 12:28:58 -234.617950 29.165620 BFGS: 72 12:28:59 -235.040060 30.661368 BFGS: 73 12:29:00 -235.470120 32.216696 BFGS: 74 12:29:00 -235.912997 33.831749 BFGS: 75 12:29:01 -236.373270 35.495439 BFGS: 76 12:29:01 -236.862468 37.209503 BFGS: 77 12:29:02 -237.379396 38.868093 BFGS: 78 12:29:03 -237.824073 40.013654 BFGS: 79 12:29:03 -238.230614 40.578235 BFGS: 80 12:29:04 -238.636195 40.566396 BFGS: 81 12:29:04 -239.070398 40.053085 BFGS: 82 12:29:05 -239.547943 39.149786 BFGS: 83 12:29:06 -240.070954 37.964932 BFGS: 84 12:29:06 -240.593511 36.691191 BFGS: 85 12:29:07 -241.089829 35.452473 BFGS: 86 12:29:07 -241.572342 34.246070 BFGS: 87 12:29:08 -242.046306 33.067958 BFGS: 88 12:29:09 -242.513896 31.913836 BFGS: 89 12:29:09 -242.975861 30.779655 BFGS: 90 12:29:10 -243.432379 29.658818 BFGS: 91 12:29:11 -243.883105 28.554903 BFGS: 92 12:29:11 -244.327899 27.460896 BFGS: 93 12:29:12 -244.765929 26.375023 BFGS: 94 12:29:12 -245.196300 25.294442 BFGS: 95 12:29:13 -245.618502 24.218135 BFGS: 96 12:29:14 -246.031848 23.144255 BFGS: 97 12:29:14 -246.435616 22.071046 BFGS: 98 12:29:15 -246.829333 20.996739 BFGS: 99 12:29:16 -247.213042 19.920407 BFGS: 100 12:29:16 -247.584441 18.837388 BFGS: 101 12:29:17 -247.942852 17.749397 BFGS: 102 12:29:18 -248.288011 16.649109 BFGS: 103 12:29:18 -248.618068 15.537494 BFGS: 104 12:29:19 -248.931459 14.411620 BFGS: 105 12:29:20 -249.226530 13.265634 BFGS: 106 12:29:20 -249.501240 12.097035 BFGS: 107 12:29:21 -249.753322 10.899278 BFGS: 108 12:29:22 -249.976995 9.684676 BFGS: 109 12:29:23 -250.166834 8.473633 BFGS: 110 12:29:23 -250.322362 7.266751 BFGS: 111 12:29:24 -250.443664 6.067575 BFGS: 112 12:29:25 -250.531648 4.887223 BFGS: 113 12:29:26 -250.589465 3.747968 BFGS: 114 12:29:26 -250.626382 2.937693 BFGS: 115 12:29:27 -250.669486 2.659506 BFGS: 116 12:29:28 -250.762054 2.986641 BFGS: 117 12:29:28 -250.824105 3.699262 BFGS: 118 12:29:29 -250.872576 4.567067 BFGS: 119 12:29:30 -250.907045 5.525901 BFGS: 120 12:29:31 -250.925964 6.547596 BFGS: 121 12:29:31 -250.931222 6.977128 BFGS: 122 12:29:32 -250.933966 7.341019 BFGS: 123 12:29:33 -250.935016 7.450159 BFGS: 124 12:29:33 -250.936333 7.622308 BFGS: 125 12:29:34 -250.937074 7.658618 BFGS: 126 12:29:35 -250.940983 7.745687 BFGS: 127 12:29:35 -250.948420 7.819088 BFGS: 128 12:29:36 -250.969283 7.945478 BFGS: 129 12:29:36 -251.021843 8.230485 BFGS: 130 12:29:37 -251.099081 8.612655 BFGS: 131 12:29:38 -251.185902 9.007031 BFGS: 132 12:29:38 -251.280168 9.413967 BFGS: 133 12:29:39 -251.374384 9.832491 BFGS: 134 12:29:40 -251.472096 10.245517 BFGS: 135 12:29:40 -251.571112 10.665051 BFGS: 136 12:29:41 -251.675258 11.076516 BFGS: 137 12:29:41 -251.782187 11.487112 BFGS: 138 12:29:42 -251.894376 11.886393 BFGS: 139 12:29:43 -252.012959 12.273233 BFGS: 140 12:29:43 -252.138676 12.647335 BFGS: 141 12:29:44 -252.272415 13.011458 BFGS: 142 12:29:44 -252.415443 13.357843 BFGS: 143 12:29:45 -252.566959 13.693131 BFGS: 144 12:29:46 -252.728023 14.020270 BFGS: 145 12:29:46 -252.898865 14.337475 BFGS: 146 12:29:47 -253.080029 14.646445 BFGS: 147 12:29:48 -253.272126 14.946771 BFGS: 148 12:29:48 -253.475725 15.238507 BFGS: 149 12:29:49 -253.691557 15.522008 BFGS: 150 12:29:50 -253.920866 15.798391 BFGS: 151 12:29:50 -254.163536 16.061530 BFGS: 152 12:29:51 -254.419648 16.318078 BFGS: 153 12:29:52 -254.689718 16.566904 BFGS: 154 12:29:52 -254.974166 16.808055 BFGS: 155 12:29:53 -255.273394 17.041523 BFGS: 156 12:29:53 -255.587776 17.267374 BFGS: 157 12:29:54 -255.917660 17.485706 BFGS: 158 12:29:54 -256.263374 17.696647 BFGS: 159 12:29:55 -256.625265 17.900346 BFGS: 160 12:29:56 -257.005049 18.097248 BFGS: 161 12:29:56 -257.402772 18.285116 BFGS: 162 12:29:57 -257.815901 18.470242 BFGS: 163 12:29:58 -258.245976 18.647509 BFGS: 164 12:29:58 -258.693419 18.818158 BFGS: 165 12:29:59 -259.158539 18.982458 BFGS: 166 12:30:00 -259.641585 19.140675 BFGS: 167 12:30:00 -260.142809 19.292323 BFGS: 168 12:30:01 -260.661949 19.441261 BFGS: 169 12:30:01 -261.200171 19.584793 BFGS: 170 12:30:02 -261.756826 19.721092 BFGS: 171 12:30:03 -262.333298 19.852378 BFGS: 172 12:30:03 -262.929266 19.977299 BFGS: 173 12:30:04 -263.544672 20.097984 BFGS: 174 12:30:05 -264.179728 20.214279 BFGS: 175 12:30:05 -264.834633 20.326322 BFGS: 176 12:30:06 -265.509592 20.434235 BFGS: 177 12:30:07 -266.204806 20.538146 BFGS: 178 12:30:07 -266.920480 20.638184 BFGS: 179 12:30:08 -267.656812 20.734475 BFGS: 180 12:30:09 -268.414004 20.827144 BFGS: 181 12:30:09 -269.192251 20.916310 BFGS: 182 12:30:10 -269.991750 21.002090 BFGS: 183 12:30:11 -270.812806 21.087273 BFGS: 184 12:30:11 -271.654231 21.163256 BFGS: 185 12:30:12 -272.519126 21.238948 BFGS: 186 12:30:13 -273.406051 21.314901 BFGS: 187 12:30:14 -274.315853 21.384085 BFGS: 188 12:30:14 -275.248003 21.451294 BFGS: 189 12:30:15 -276.202697 21.515801 BFGS: 190 12:30:16 -277.180112 21.579143 BFGS: 191 12:30:16 -278.180545 21.638314 BFGS: 192 12:30:17 -279.203984 21.695060 BFGS: 193 12:30:18 -280.250520 21.749424 BFGS: 194 12:30:18 -281.320258 21.801421 BFGS: 195 12:30:19 -282.413288 21.851086 BFGS: 196 12:30:19 -283.529683 21.898450 BFGS: 197 12:30:20 -284.669495 21.943542 BFGS: 198 12:30:21 -285.832752 21.986387 BFGS: 199 12:30:21 -287.019452 22.027002 BFGS: 200 12:30:22 -288.229567 22.065402 BFGS: 201 12:30:23 -289.463032 22.101596 BFGS: 202 12:30:23 -290.719746 22.135586 BFGS: 203 12:30:24 -291.999565 22.167369 BFGS: 204 12:30:25 -293.302300 22.196937 BFGS: 205 12:30:26 -294.627711 22.224273 BFGS: 206 12:30:26 -295.975503 22.249356 BFGS: 207 12:30:27 -297.345316 22.272157 BFGS: 208 12:30:28 -298.736729 22.292641 BFGS: 209 12:30:28 -300.149243 22.310766 BFGS: 210 12:30:29 -301.582903 22.326485 BFGS: 211 12:30:30 -303.036729 22.338914 BFGS: 212 12:30:30 -304.509483 22.348473 BFGS: 213 12:30:31 -306.000728 22.356727 BFGS: 214 12:30:32 -307.509393 22.362211 BFGS: 215 12:30:33 -309.034341 22.365008 BFGS: 216 12:30:33 -310.574386 22.364966 BFGS: 217 12:30:34 -312.128223 22.362024 BFGS: 218 12:30:35 -313.694422 22.356103 BFGS: 219 12:30:35 -315.272290 22.356263 BFGS: 220 12:30:36 -316.856880 22.340570 BFGS: 221 12:30:37 -318.451378 22.323378 BFGS: 222 12:30:38 -320.051818 22.304494 BFGS: 223 12:30:38 -321.655754 22.282423 BFGS: 224 12:30:39 -323.260831 22.257248 BFGS: 225 12:30:40 -324.864723 22.228820 BFGS: 226 12:30:41 -326.465136 22.199016 BFGS: 227 12:30:42 -328.059579 22.163564 BFGS: 228 12:30:43 -329.651431 22.115102 BFGS: 229 12:30:43 -331.238344 22.057993 BFGS: 230 12:30:44 -332.816623 22.000367 BFGS: 231 12:30:45 -334.388865 21.926376 BFGS: 232 12:30:46 -335.950550 21.848338 BFGS: 233 12:30:46 -337.500211 21.760408 BFGS: 234 12:30:47 -339.035427 21.665027 BFGS: 235 12:30:48 -340.554330 21.561321 BFGS: 236 12:30:49 -342.054911 21.450073 BFGS: 237 12:30:49 -343.535324 21.331533 BFGS: 238 12:30:50 -344.993773 21.206372 BFGS: 239 12:30:51 -346.428588 21.075248 BFGS: 240 12:30:52 -347.838212 20.938983 BFGS: 241 12:30:52 -349.221370 20.796614 BFGS: 242 12:30:53 -350.574795 20.659084 BFGS: 243 12:30:54 -351.901264 20.509192 BFGS: 244 12:30:55 -353.197302 20.363026 BFGS: 245 12:30:55 -354.462773 20.214454 BFGS: 246 12:30:56 -355.696519 20.067404 BFGS: 247 12:30:57 -356.898072 19.921315 BFGS: 248 12:30:57 -358.067057 19.782337 BFGS: 249 12:30:58 -359.206452 19.628956 BFGS: 250 12:30:59 -360.308348 19.497880 BFGS: 251 12:31:00 -361.376907 19.360178 BFGS: 252 12:31:00 -362.410568 19.229267 BFGS: 253 12:31:01 -363.409694 19.099317 BFGS: 254 12:31:02 -364.374118 18.972260 BFGS: 255 12:31:03 -365.313122 18.821977 BFGS: 256 12:31:04 -366.206417 18.713784 BFGS: 257 12:31:05 -367.064081 18.582740 BFGS: 258 12:31:06 -367.883626 18.457362 BFGS: 259 12:31:06 -368.665965 18.324373 BFGS: 260 12:31:07 -369.410100 18.186986 BFGS: 261 12:31:08 -370.115689 18.043210 BFGS: 262 12:31:09 -370.785960 17.880022 BFGS: 263 12:31:10 -371.416182 17.707402 BFGS: 264 12:31:10 -372.003198 17.525513 BFGS: 265 12:31:11 -372.548956 17.319153 BFGS: 266 12:31:12 -373.053372 17.090377 BFGS: 267 12:31:13 -373.515381 16.835029 BFGS: 268 12:31:14 -373.935764 16.541302 BFGS: 269 12:31:14 -374.306271 16.214926 BFGS: 270 12:31:15 -374.631933 15.845444 BFGS: 271 12:31:16 -374.918364 15.423295 BFGS: 272 12:31:17 -375.171760 14.929761 BFGS: 273 12:31:18 -375.401975 14.349189 BFGS: 274 12:31:19 -375.616425 13.621360 BFGS: 275 12:31:19 -375.839625 12.672703 BFGS: 276 12:31:20 -376.114059 11.288732 BFGS: 277 12:31:21 -376.516168 9.050115 BFGS: 278 12:31:22 -377.125314 6.268107 BFGS: 279 12:31:23 -377.581590 4.892048 BFGS: 280 12:31:24 -377.892081 3.864483 BFGS: 281 12:31:24 -378.146790 2.969221 BFGS: 282 12:31:25 -378.357299 2.368853 BFGS: 283 12:31:26 -378.526386 1.967264 BFGS: 284 12:31:27 -378.653975 1.497391 BFGS: 285 12:31:28 -378.728029 0.942493 BFGS: 286 12:31:29 -378.747224 0.478064 BFGS: 287 12:31:30 -378.751475 0.358496 BFGS: 288 12:31:30 -378.758379 0.147305 BFGS: 289 12:31:31 -378.758857 0.067663 BFGS: 290 12:31:32 -378.758924 0.024220 BFGS: 291 12:31:33 -378.758932 0.000551 BFGS: 292 12:31:34 -378.758932 0.000019 BFGS: 293 12:31:34 -378.758932 0.000005 BFGS: 294 12:31:35 -378.758932 0.000002 BFGS: 295 12:31:36 -378.758932 0.000001 BFGS: 296 12:31:37 -378.758932 0.000000 BFGS: 297 12:31:37 -378.758932 0.000000 BFGS: 298 12:31:38 -378.758932 0.000000 BFGS: 299 12:31:39 -378.758932 0.000000 Minimization converged after 299 steps. Maximum force component: 5.504327614633698e-09 eV/Angstrom Maximum stress component: 2.0394279362739088e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[2.50000000e-01 2.50000000e-01 1.60903253e-33] [7.50000000e-01 7.50000000e-01 0.00000000e+00] [7.50000000e-01 2.50000000e-01 2.26387135e-33] [2.50000000e-01 7.50000000e-01 0.00000000e+00] [2.50000000e-01 2.50000000e-01 5.00000000e-01] [7.50000000e-01 7.50000000e-01 5.00000000e-01] [7.50000000e-01 2.50000000e-01 5.00000000e-01] [2.50000000e-01 7.50000000e-01 5.00000000e-01] [5.98482855e-01 0.00000000e+00 0.00000000e+00] [4.01517145e-01 0.00000000e+00 3.90807810e-34] [9.23758117e-33 5.98482855e-01 0.00000000e+00] [9.24671648e-33 4.01517145e-01 0.00000000e+00] [9.01517145e-01 5.00000000e-01 7.48387223e-35] [9.84828545e-02 5.00000000e-01 0.00000000e+00] [5.00000000e-01 9.01517145e-01 5.98709779e-34] [5.00000000e-01 9.84828545e-02 0.00000000e+00] [6.21356824e-01 1.21356824e-01 5.00000000e-01] [3.78643176e-01 8.78643176e-01 5.00000000e-01] [8.78643176e-01 6.21356824e-01 5.00000000e-01] [1.21356824e-01 3.78643176e-01 5.00000000e-01] [3.78643176e-01 1.21356824e-01 5.00000000e-01] [6.21356824e-01 8.78643176e-01 5.00000000e-01] [1.21356824e-01 6.21356824e-01 5.00000000e-01] [8.78643176e-01 3.78643176e-01 5.00000000e-01]] cellpar = Cell([[9.26463929842265, -1.7549635285067867e-34, -2.0341103072122248e-36], [-1.4419201187960558e-34, 9.264639298422649, 1.5496656972134941e-18], [5.024549963889391e-35, 8.438429047918899e-19, 2.5734404382652785]]) forces = [[-5.70977480e-31 -4.56781984e-31 2.03008655e-30] [-9.13563968e-31 6.65674678e-49 2.03008655e-30] [ 1.82712794e-30 -2.74069190e-30 -6.09025966e-30] [ 9.13563968e-31 4.56781984e-31 -2.03008655e-30] [ 3.65425587e-30 7.30851174e-30 -4.06017311e-30] [ 9.90917758e-65 1.66418669e-48 5.07521638e-30] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.98183552e-65 3.32837339e-49 1.01504328e-30] [ 5.50432761e-09 -7.30851174e-30 1.21805193e-29] [-5.50432761e-09 1.04267606e-43 4.06017311e-30] [ 1.46170235e-29 5.50432761e-09 9.20690749e-28] [-1.46170235e-29 -5.50432761e-09 -9.53172133e-28] [-5.50432761e-09 1.04258286e-43 -2.43610386e-29] [ 5.50432761e-09 -1.04267606e-43 -4.06017311e-30] [ 2.37526632e-29 -5.50432761e-09 -9.20690749e-28] [ 4.20239425e-29 5.50432761e-09 9.24750922e-28] [-5.41785366e-09 -5.41785366e-09 -1.34845360e-09] [ 5.41785366e-09 5.41785366e-09 -1.34845360e-09] [ 5.41785366e-09 -5.41785366e-09 -1.34845360e-09] [-5.41785366e-09 5.41785366e-09 -1.34845360e-09] [ 5.41785366e-09 -5.41785366e-09 1.34845360e-09] [-5.41785366e-09 5.41785366e-09 1.34845360e-09] [-5.41785366e-09 -5.41785366e-09 1.34845360e-09] [ 5.41785366e-09 5.41785366e-09 1.34845360e-09]] stress = [-4.43445068e-11 -4.43445068e-11 2.03942794e-10 -1.41513741e-27 1.17303985e-45 4.49440426e-62] energy per atom = -15.78162215791557 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_tP24_125_efk_m, while relaxed is A2B_tP12_123_efj_m. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.