element(s): ['O', 'Si'] AFLOW prototype label: A2B_hP18_194_gh_h Parameter names: ['a', 'c/a', 'x2', 'x3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.216', '0.57073568', '0.76263657', '0.55845469'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'Si'] representative atom coordinates = [[0.5 0. 0. ] [0.23736343 0.47472686 0.25 ] [0.44154531 0.88309062 0.25 ]] spacegroup = 194 cell = [[9.216, 0, 0], [-4.608, 7.9812901212774, 0], [0, 0, 5.2599]] ========================================= Step Time Energy fmax BFGS: 0 17:12:51 -73.481246 25.957930 BFGS: 1 17:12:51 -83.497803 22.089156 BFGS: 2 17:12:51 -91.156923 17.194945 BFGS: 3 17:12:52 -98.680159 14.566967 BFGS: 4 17:12:52 -104.714543 12.356021 BFGS: 5 17:12:52 -109.810183 11.338177 BFGS: 6 17:12:52 -114.107973 10.200752 BFGS: 7 17:12:53 -117.037946 9.153561 BFGS: 8 17:12:53 -119.199765 8.168068 BFGS: 9 17:12:53 -120.880080 7.239771 BFGS: 10 17:12:53 -122.236927 6.339326 BFGS: 11 17:12:54 -123.363805 5.440026 BFGS: 12 17:12:54 -124.315317 4.491945 BFGS: 13 17:12:54 -125.118884 4.046846 BFGS: 14 17:12:54 -125.783952 4.388186 BFGS: 15 17:12:55 -126.311490 4.538199 BFGS: 16 17:12:55 -126.695627 4.478085 BFGS: 17 17:12:55 -127.006161 4.245761 BFGS: 18 17:12:56 -127.333243 4.274774 BFGS: 19 17:12:56 -127.694805 4.780111 BFGS: 20 17:12:56 -128.080303 5.323353 BFGS: 21 17:12:56 -128.475980 5.641408 BFGS: 22 17:12:57 -128.871773 5.795635 BFGS: 23 17:12:57 -129.259168 5.821930 BFGS: 24 17:12:57 -129.635826 5.741880 BFGS: 25 17:12:58 -129.998099 5.572314 BFGS: 26 17:12:58 -130.342860 5.322863 BFGS: 27 17:12:58 -130.666995 4.998780 BFGS: 28 17:12:58 -130.967192 4.602450 BFGS: 29 17:12:59 -131.240532 4.137647 BFGS: 30 17:12:59 -131.482316 3.611144 BFGS: 31 17:12:59 -131.689227 2.999430 BFGS: 32 17:13:00 -131.856004 2.299674 BFGS: 33 17:13:00 -131.976963 1.496355 BFGS: 34 17:13:00 -132.045533 0.715333 BFGS: 35 17:13:00 -132.059408 0.453406 BFGS: 36 17:13:01 -132.066038 0.408566 BFGS: 37 17:13:01 -132.092595 0.502063 BFGS: 38 17:13:01 -132.118405 0.750158 BFGS: 39 17:13:02 -132.144400 0.932338 BFGS: 40 17:13:02 -132.171006 1.085699 BFGS: 41 17:13:02 -132.198361 1.268008 BFGS: 42 17:13:02 -132.226410 1.434048 BFGS: 43 17:13:03 -132.254880 1.592092 BFGS: 44 17:13:03 -132.284971 1.731836 BFGS: 45 17:13:03 -132.318077 1.837673 BFGS: 46 17:13:03 -132.355180 1.934453 BFGS: 47 17:13:04 -132.396013 2.008829 BFGS: 48 17:13:04 -132.440787 2.063519 BFGS: 49 17:13:04 -132.489450 2.101185 BFGS: 50 17:13:04 -132.542043 2.124313 BFGS: 51 17:13:05 -132.598814 2.133886 BFGS: 52 17:13:05 -132.659758 2.126617 BFGS: 53 17:13:05 -132.723895 2.115323 BFGS: 54 17:13:05 -132.790790 2.096060 BFGS: 55 17:13:06 -132.860207 2.070878 BFGS: 56 17:13:06 -132.931979 2.040946 BFGS: 57 17:13:06 -133.005979 2.007098 BFGS: 58 17:13:06 -133.082112 1.970007 BFGS: 59 17:13:07 -133.160301 1.930247 BFGS: 60 17:13:07 -133.240490 1.888314 BFGS: 61 17:13:07 -133.322636 1.844644 BFGS: 62 17:13:07 -133.406712 1.799619 BFGS: 63 17:13:08 -133.492704 1.753578 BFGS: 64 17:13:08 -133.580607 1.706823 BFGS: 65 17:13:08 -133.670522 1.664737 BFGS: 66 17:13:08 -133.763854 1.614685 BFGS: 67 17:13:09 -133.858429 1.565722 BFGS: 68 17:13:09 -133.954726 1.517414 BFGS: 69 17:13:09 -134.052935 1.469704 BFGS: 70 17:13:09 -134.153151 1.422652 BFGS: 71 17:13:10 -134.255437 1.420300 BFGS: 72 17:13:10 -134.359851 1.468308 BFGS: 73 17:13:10 -134.466450 1.517092 BFGS: 74 17:13:10 -134.575293 1.566684 BFGS: 75 17:13:11 -134.686440 1.617116 BFGS: 76 17:13:11 -134.799955 1.668422 BFGS: 77 17:13:11 -134.915903 1.720636 BFGS: 78 17:13:11 -135.034351 1.773795 BFGS: 79 17:13:12 -135.155369 1.827936 BFGS: 80 17:13:12 -135.279026 1.883098 BFGS: 81 17:13:12 -135.405397 1.939319 BFGS: 82 17:13:12 -135.534554 1.996642 BFGS: 83 17:13:13 -135.666574 2.055108 BFGS: 84 17:13:13 -135.802600 2.142646 BFGS: 85 17:13:13 -135.940576 2.220190 BFGS: 86 17:13:13 -136.082102 2.278171 BFGS: 87 17:13:14 -136.227966 2.340888 BFGS: 88 17:13:14 -136.377427 2.405888 BFGS: 89 17:13:14 -136.530337 2.472550 BFGS: 90 17:13:15 -136.686722 2.540742 BFGS: 91 17:13:15 -136.846652 2.610468 BFGS: 92 17:13:15 -137.010213 2.681768 BFGS: 93 17:13:15 -137.177498 2.754690 BFGS: 94 17:13:16 -137.348599 2.829287 BFGS: 95 17:13:16 -137.523611 2.905614 BFGS: 96 17:13:16 -137.702634 2.983724 BFGS: 97 17:13:17 -137.885765 3.063675 BFGS: 98 17:13:17 -138.073107 3.145524 BFGS: 99 17:13:17 -138.264763 3.229328 BFGS: 100 17:13:17 -138.460840 3.315148 BFGS: 101 17:13:18 -138.661444 3.403042 BFGS: 102 17:13:18 -138.866688 3.493074 BFGS: 103 17:13:18 -139.077004 3.593710 BFGS: 104 17:13:19 -139.292001 3.687821 BFGS: 105 17:13:19 -139.512208 3.784732 BFGS: 106 17:13:19 -139.737579 3.884130 BFGS: 107 17:13:19 -139.968202 3.986013 BFGS: 108 17:13:20 -140.204198 4.090436 BFGS: 109 17:13:20 -140.445697 4.197466 BFGS: 110 17:13:20 -140.692831 4.307173 BFGS: 111 17:13:21 -140.945739 4.419630 BFGS: 112 17:13:21 -141.204560 4.534908 BFGS: 113 17:13:21 -141.469848 4.669143 BFGS: 114 17:13:21 -141.741185 4.789996 BFGS: 115 17:13:22 -142.019320 4.914409 BFGS: 116 17:13:22 -142.304058 5.042092 BFGS: 117 17:13:22 -142.595496 5.173011 BFGS: 118 17:13:23 -142.893788 5.307231 BFGS: 119 17:13:23 -143.199097 5.444831 BFGS: 120 17:13:23 -143.511595 5.585891 BFGS: 121 17:13:23 -143.831455 5.730495 BFGS: 122 17:13:24 -144.158856 5.878725 BFGS: 123 17:13:24 -144.493979 6.030665 BFGS: 124 17:13:24 -144.837011 6.186398 BFGS: 125 17:13:25 -145.188143 6.346008 BFGS: 126 17:13:25 -145.547567 6.509579 BFGS: 127 17:13:25 -145.915519 6.677193 BFGS: 128 17:13:25 -146.294113 6.851310 BFGS: 129 17:13:26 -146.680090 7.027466 BFGS: 130 17:13:26 -147.075009 7.207756 BFGS: 131 17:13:26 -147.479232 7.392385 BFGS: 132 17:13:27 -147.892994 7.581461 BFGS: 133 17:13:27 -148.316520 7.775058 BFGS: 134 17:13:27 -148.750896 7.996059 BFGS: 135 17:13:27 -149.195350 8.198716 BFGS: 136 17:13:28 -149.650608 8.406927 BFGS: 137 17:13:28 -150.116606 8.619877 BFGS: 138 17:13:28 -150.593564 8.837720 BFGS: 139 17:13:29 -151.082123 9.092691 BFGS: 140 17:13:29 -151.582069 9.318535 BFGS: 141 17:13:29 -152.094672 9.551941 BFGS: 142 17:13:30 -152.619281 9.790020 BFGS: 143 17:13:30 -153.156110 10.033277 BFGS: 144 17:13:30 -153.705402 10.281573 BFGS: 145 17:13:31 -154.267408 10.534944 BFGS: 146 17:13:31 -154.842377 10.793360 BFGS: 147 17:13:31 -155.430558 11.056793 BFGS: 148 17:13:32 -156.032197 11.325191 BFGS: 149 17:13:32 -156.647539 11.598488 BFGS: 150 17:13:32 -157.276821 11.876592 BFGS: 151 17:13:33 -157.920278 12.159391 BFGS: 152 17:13:33 -158.578139 12.446746 BFGS: 153 17:13:33 -159.250622 12.738491 BFGS: 154 17:13:34 -159.938428 13.082251 BFGS: 155 17:13:34 -160.642872 13.382420 BFGS: 156 17:13:35 -161.362687 13.687152 BFGS: 157 17:13:35 -162.097932 13.994975 BFGS: 158 17:13:35 -162.848853 14.320904 BFGS: 159 17:13:36 -163.617034 14.650473 BFGS: 160 17:13:36 -164.401169 14.967683 BFGS: 161 17:13:36 -165.201142 15.285540 BFGS: 162 17:13:37 -166.017174 15.604774 BFGS: 163 17:13:37 -166.849268 15.924185 BFGS: 164 17:13:37 -167.697430 16.243229 BFGS: 165 17:13:38 -168.561609 16.560955 BFGS: 166 17:13:38 -169.442427 16.927324 BFGS: 167 17:13:38 -170.341236 17.240959 BFGS: 168 17:13:39 -171.255315 17.550393 BFGS: 169 17:13:39 -172.184792 17.853784 BFGS: 170 17:13:39 -173.131199 18.188831 BFGS: 171 17:13:40 -174.091835 18.477246 BFGS: 172 17:13:40 -175.067173 18.754347 BFGS: 173 17:13:40 -176.056272 19.019217 BFGS: 174 17:13:41 -177.058566 19.278487 BFGS: 175 17:13:41 -178.073310 19.510805 BFGS: 176 17:13:42 -179.099765 19.723580 BFGS: 177 17:13:42 -180.136750 19.913114 BFGS: 178 17:13:42 -181.183245 20.076491 BFGS: 179 17:13:43 -182.238092 20.209956 BFGS: 180 17:13:43 -183.300090 20.309728 BFGS: 181 17:13:43 -184.367988 20.371527 BFGS: 182 17:13:44 -185.440596 20.390853 BFGS: 183 17:13:44 -186.516917 20.362878 BFGS: 184 17:13:44 -187.595148 20.281870 BFGS: 185 17:13:45 -188.672347 20.140979 BFGS: 186 17:13:45 -189.745811 19.933087 BFGS: 187 17:13:45 -190.812424 19.650237 BFGS: 188 17:13:46 -191.870121 19.335836 BFGS: 189 17:13:46 -192.908994 18.873981 BFGS: 190 17:13:47 -193.934926 18.312547 BFGS: 191 17:13:47 -194.936244 17.640358 BFGS: 192 17:13:47 -195.904883 16.831666 BFGS: 193 17:13:48 -196.849134 15.901726 BFGS: 194 17:13:48 -197.737613 14.789800 BFGS: 195 17:13:48 -198.575054 13.506222 BFGS: 196 17:13:49 -199.347290 12.024070 BFGS: 197 17:13:49 -200.042766 10.326165 BFGS: 198 17:13:50 -200.645918 8.386139 BFGS: 199 17:13:50 -201.138671 6.179660 BFGS: 200 17:13:50 -201.475804 3.915646 BFGS: 201 17:13:51 -201.652681 1.820704 BFGS: 202 17:13:51 -201.713487 0.607382 BFGS: 203 17:13:51 -201.718777 0.539356 BFGS: 204 17:13:52 -201.722511 0.362801 BFGS: 205 17:13:52 -201.725300 0.126476 BFGS: 206 17:13:53 -201.725721 0.032981 BFGS: 207 17:13:53 -201.725749 0.002639 BFGS: 208 17:13:53 -201.725750 0.000620 BFGS: 209 17:13:54 -201.725750 0.000131 BFGS: 210 17:13:54 -201.725750 0.000008 BFGS: 211 17:13:54 -201.725750 0.000000 BFGS: 212 17:13:55 -201.725750 0.000000 BFGS: 213 17:13:55 -201.725750 0.000000 Minimization converged after 213 steps. Maximum force component: 3.775430711016849e-10 eV/Angstrom Maximum stress component: 5.944512718939018e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[5.00000000e-01 3.22880583e-33 0.00000000e+00] [1.00000000e+00 5.00000000e-01 1.86466648e-51] [5.00000000e-01 5.00000000e-01 5.32761850e-52] [5.00000000e-01 3.22817894e-33 5.00000000e-01] [1.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [2.16341787e-01 4.32683574e-01 2.50000000e-01] [5.67316426e-01 7.83658213e-01 2.50000000e-01] [2.16341787e-01 7.83658213e-01 2.50000000e-01] [7.83658213e-01 5.67316426e-01 7.50000000e-01] [4.32683574e-01 2.16341787e-01 7.50000000e-01] [7.83658213e-01 2.16341787e-01 7.50000000e-01] [4.05948161e-01 8.11896322e-01 2.50000000e-01] [1.88103678e-01 5.94051839e-01 2.50000000e-01] [4.05948161e-01 5.94051839e-01 2.50000000e-01] [5.94051839e-01 1.88103678e-01 7.50000000e-01] [8.11896322e-01 4.05948161e-01 7.50000000e-01] [5.94051839e-01 4.05948161e-01 7.50000000e-01]] cellpar = Cell([[9.918144178943251, -3.700150485266771e-17, 2.865540932236669e-36], [-4.959072089471626, 8.58936481736161, -9.546912814880948e-36], [-5.967688833840413e-37, 1.0769115076309141e-35, 2.508404748045666]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-1.22287594e-27 3.05423460e-11 5.15307927e-33] [-2.64504475e-11 -1.52711730e-11 -2.57653964e-33] [ 2.64504475e-11 -1.52711730e-11 -6.44134909e-34] [ 3.22582921e-27 -3.05423460e-11 -3.22067454e-33] [ 2.64504475e-11 1.52711730e-11 1.61033727e-33] [-2.64504475e-11 1.52711730e-11 2.41550591e-33] [-9.46149469e-28 -3.77543071e-10 2.06123171e-32] [ 3.26961891e-10 1.88771536e-10 5.15307927e-33] [-3.26961891e-10 1.88771536e-10 -6.18369513e-32] [-7.66020330e-26 3.77543071e-10 -3.56654804e-46] [-3.26961891e-10 -1.88771536e-10 8.38618784e-47] [ 3.26961891e-10 -1.88771536e-10 2.72792925e-46]] stress = [ 4.28251520e-12 4.28251520e-12 5.94451272e-12 -7.62782170e-34 1.53356395e-48 -3.24915167e-28] energy per atom = -11.206986093468634 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0