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 20:13:31 -73.481246 25.9579 BFGS: 1 20:13:31 -83.497803 22.0892 BFGS: 2 20:13:31 -91.156923 17.1949 BFGS: 3 20:13:31 -98.680159 14.5670 BFGS: 4 20:13:31 -104.714543 12.3560 BFGS: 5 20:13:31 -109.810183 11.3382 BFGS: 6 20:13:31 -114.107973 10.2008 BFGS: 7 20:13:31 -117.037946 9.1536 BFGS: 8 20:13:31 -119.199765 8.1681 BFGS: 9 20:13:31 -120.880080 7.2398 BFGS: 10 20:13:31 -122.236927 6.3393 BFGS: 11 20:13:31 -123.363805 5.4400 BFGS: 12 20:13:31 -124.315317 4.4919 BFGS: 13 20:13:31 -125.118884 4.0468 BFGS: 14 20:13:31 -125.783952 4.3882 BFGS: 15 20:13:31 -126.311490 4.5382 BFGS: 16 20:13:31 -126.695627 4.4781 BFGS: 17 20:13:31 -127.006161 4.2458 BFGS: 18 20:13:31 -127.333243 4.2748 BFGS: 19 20:13:31 -127.694805 4.7801 BFGS: 20 20:13:31 -128.080303 5.3234 BFGS: 21 20:13:31 -128.475980 5.6414 BFGS: 22 20:13:31 -128.871773 5.7956 BFGS: 23 20:13:31 -129.259168 5.8219 BFGS: 24 20:13:31 -129.635826 5.7419 BFGS: 25 20:13:31 -129.998099 5.5723 BFGS: 26 20:13:32 -130.342860 5.3229 BFGS: 27 20:13:32 -130.666995 4.9988 BFGS: 28 20:13:32 -130.967192 4.6025 BFGS: 29 20:13:32 -131.240532 4.1376 BFGS: 30 20:13:32 -131.482316 3.6111 BFGS: 31 20:13:32 -131.689227 2.9994 BFGS: 32 20:13:32 -131.856004 2.2997 BFGS: 33 20:13:32 -131.976963 1.4964 BFGS: 34 20:13:32 -132.045533 0.7153 BFGS: 35 20:13:32 -132.059408 0.4534 BFGS: 36 20:13:32 -132.066038 0.4086 BFGS: 37 20:13:32 -132.092595 0.5021 BFGS: 38 20:13:32 -132.118405 0.7502 BFGS: 39 20:13:32 -132.144400 0.9323 BFGS: 40 20:13:32 -132.171006 1.0857 BFGS: 41 20:13:32 -132.198361 1.2680 BFGS: 42 20:13:32 -132.226410 1.4340 BFGS: 43 20:13:32 -132.254880 1.5921 BFGS: 44 20:13:32 -132.284971 1.7318 BFGS: 45 20:13:32 -132.318077 1.8377 BFGS: 46 20:13:32 -132.355180 1.9345 BFGS: 47 20:13:32 -132.396013 2.0088 BFGS: 48 20:13:32 -132.440787 2.0635 BFGS: 49 20:13:32 -132.489450 2.1012 BFGS: 50 20:13:32 -132.542043 2.1243 BFGS: 51 20:13:32 -132.598814 2.1339 BFGS: 52 20:13:32 -132.659758 2.1266 BFGS: 53 20:13:32 -132.723895 2.1153 BFGS: 54 20:13:32 -132.790790 2.0961 BFGS: 55 20:13:32 -132.860207 2.0709 BFGS: 56 20:13:32 -132.931979 2.0409 BFGS: 57 20:13:32 -133.005979 2.0071 BFGS: 58 20:13:32 -133.082112 1.9700 BFGS: 59 20:13:32 -133.160301 1.9302 BFGS: 60 20:13:32 -133.240490 1.8883 BFGS: 61 20:13:32 -133.322636 1.8446 BFGS: 62 20:13:32 -133.406712 1.7996 BFGS: 63 20:13:32 -133.492704 1.7536 BFGS: 64 20:13:32 -133.580607 1.7068 BFGS: 65 20:13:32 -133.670522 1.6647 BFGS: 66 20:13:32 -133.763854 1.6147 BFGS: 67 20:13:32 -133.858429 1.5657 BFGS: 68 20:13:32 -133.954726 1.5174 BFGS: 69 20:13:32 -134.052935 1.4697 BFGS: 70 20:13:32 -134.153151 1.4227 BFGS: 71 20:13:32 -134.255437 1.4203 BFGS: 72 20:13:32 -134.359851 1.4683 BFGS: 73 20:13:32 -134.466450 1.5171 BFGS: 74 20:13:32 -134.575293 1.5667 BFGS: 75 20:13:32 -134.686440 1.6171 BFGS: 76 20:13:32 -134.799955 1.6684 BFGS: 77 20:13:32 -134.915903 1.7206 BFGS: 78 20:13:32 -135.034351 1.7738 BFGS: 79 20:13:32 -135.155369 1.8279 BFGS: 80 20:13:32 -135.279026 1.8831 BFGS: 81 20:13:32 -135.405397 1.9393 BFGS: 82 20:13:33 -135.534554 1.9966 BFGS: 83 20:13:33 -135.666574 2.0551 BFGS: 84 20:13:33 -135.802600 2.1426 BFGS: 85 20:13:33 -135.940576 2.2202 BFGS: 86 20:13:33 -136.082102 2.2782 BFGS: 87 20:13:33 -136.227966 2.3409 BFGS: 88 20:13:33 -136.377427 2.4059 BFGS: 89 20:13:33 -136.530337 2.4725 BFGS: 90 20:13:33 -136.686722 2.5407 BFGS: 91 20:13:33 -136.846652 2.6105 BFGS: 92 20:13:33 -137.010213 2.6818 BFGS: 93 20:13:33 -137.177498 2.7547 BFGS: 94 20:13:33 -137.348599 2.8293 BFGS: 95 20:13:33 -137.523611 2.9056 BFGS: 96 20:13:33 -137.702634 2.9837 BFGS: 97 20:13:33 -137.885765 3.0637 BFGS: 98 20:13:33 -138.073107 3.1455 BFGS: 99 20:13:33 -138.264763 3.2293 BFGS: 100 20:13:33 -138.460840 3.3151 BFGS: 101 20:13:33 -138.661444 3.4030 BFGS: 102 20:13:33 -138.866688 3.4931 BFGS: 103 20:13:33 -139.077004 3.5937 BFGS: 104 20:13:33 -139.292001 3.6878 BFGS: 105 20:13:33 -139.512208 3.7847 BFGS: 106 20:13:33 -139.737579 3.8841 BFGS: 107 20:13:33 -139.968202 3.9860 BFGS: 108 20:13:33 -140.204198 4.0904 BFGS: 109 20:13:33 -140.445697 4.1975 BFGS: 110 20:13:33 -140.692831 4.3072 BFGS: 111 20:13:33 -140.945739 4.4196 BFGS: 112 20:13:33 -141.204560 4.5349 BFGS: 113 20:13:33 -141.469848 4.6691 BFGS: 114 20:13:33 -141.741185 4.7900 BFGS: 115 20:13:33 -142.019320 4.9144 BFGS: 116 20:13:33 -142.304058 5.0421 BFGS: 117 20:13:33 -142.595496 5.1730 BFGS: 118 20:13:33 -142.893788 5.3072 BFGS: 119 20:13:33 -143.199097 5.4448 BFGS: 120 20:13:33 -143.511595 5.5859 BFGS: 121 20:13:33 -143.831455 5.7305 BFGS: 122 20:13:33 -144.158856 5.8787 BFGS: 123 20:13:33 -144.493979 6.0307 BFGS: 124 20:13:33 -144.837011 6.1864 BFGS: 125 20:13:33 -145.188143 6.3460 BFGS: 126 20:13:33 -145.547567 6.5096 BFGS: 127 20:13:33 -145.915519 6.6772 BFGS: 128 20:13:33 -146.294113 6.8513 BFGS: 129 20:13:33 -146.680090 7.0275 BFGS: 130 20:13:33 -147.075009 7.2078 BFGS: 131 20:13:33 -147.479232 7.3924 BFGS: 132 20:13:33 -147.892994 7.5815 BFGS: 133 20:13:33 -148.316520 7.7751 BFGS: 134 20:13:33 -148.750896 7.9961 BFGS: 135 20:13:34 -149.195350 8.1987 BFGS: 136 20:13:34 -149.650608 8.4069 BFGS: 137 20:13:34 -150.116606 8.6199 BFGS: 138 20:13:34 -150.593564 8.8377 BFGS: 139 20:13:34 -151.082123 9.0927 BFGS: 140 20:13:34 -151.582069 9.3185 BFGS: 141 20:13:34 -152.094672 9.5519 BFGS: 142 20:13:34 -152.619281 9.7900 BFGS: 143 20:13:34 -153.156110 10.0333 BFGS: 144 20:13:34 -153.705402 10.2816 BFGS: 145 20:13:34 -154.267408 10.5349 BFGS: 146 20:13:34 -154.842377 10.7934 BFGS: 147 20:13:34 -155.430558 11.0568 BFGS: 148 20:13:34 -156.032197 11.3252 BFGS: 149 20:13:34 -156.647539 11.5985 BFGS: 150 20:13:34 -157.276821 11.8766 BFGS: 151 20:13:34 -157.920278 12.1594 BFGS: 152 20:13:34 -158.578139 12.4467 BFGS: 153 20:13:34 -159.250622 12.7385 BFGS: 154 20:13:34 -159.938428 13.0823 BFGS: 155 20:13:34 -160.642872 13.3824 BFGS: 156 20:13:34 -161.362687 13.6872 BFGS: 157 20:13:34 -162.097932 13.9950 BFGS: 158 20:13:34 -162.848853 14.3209 BFGS: 159 20:13:34 -163.617034 14.6505 BFGS: 160 20:13:34 -164.401169 14.9677 BFGS: 161 20:13:34 -165.201142 15.2855 BFGS: 162 20:13:34 -166.017174 15.6048 BFGS: 163 20:13:34 -166.849268 15.9242 BFGS: 164 20:13:34 -167.697430 16.2432 BFGS: 165 20:13:34 -168.561609 16.5610 BFGS: 166 20:13:34 -169.442427 16.9273 BFGS: 167 20:13:34 -170.341236 17.2410 BFGS: 168 20:13:34 -171.255315 17.5504 BFGS: 169 20:13:34 -172.184792 17.8538 BFGS: 170 20:13:34 -173.131199 18.1888 BFGS: 171 20:13:34 -174.091835 18.4772 BFGS: 172 20:13:34 -175.067173 18.7543 BFGS: 173 20:13:34 -176.056272 19.0192 BFGS: 174 20:13:34 -177.058566 19.2785 BFGS: 175 20:13:34 -178.073310 19.5108 BFGS: 176 20:13:34 -179.099765 19.7236 BFGS: 177 20:13:34 -180.136750 19.9131 BFGS: 178 20:13:34 -181.183245 20.0765 BFGS: 179 20:13:34 -182.238092 20.2100 BFGS: 180 20:13:34 -183.300090 20.3097 BFGS: 181 20:13:34 -184.367988 20.3715 BFGS: 182 20:13:35 -185.440596 20.3909 BFGS: 183 20:13:35 -186.516917 20.3629 BFGS: 184 20:13:35 -187.595148 20.2819 BFGS: 185 20:13:35 -188.672347 20.1410 BFGS: 186 20:13:35 -189.745811 19.9331 BFGS: 187 20:13:35 -190.812424 19.6502 BFGS: 188 20:13:35 -191.870121 19.3358 BFGS: 189 20:13:35 -192.908994 18.8740 BFGS: 190 20:13:35 -193.934926 18.3125 BFGS: 191 20:13:35 -194.936244 17.6404 BFGS: 192 20:13:35 -195.904883 16.8317 BFGS: 193 20:13:35 -196.849134 15.9017 BFGS: 194 20:13:35 -197.737613 14.7898 BFGS: 195 20:13:35 -198.575054 13.5062 BFGS: 196 20:13:35 -199.347290 12.0241 BFGS: 197 20:13:35 -200.042766 10.3262 BFGS: 198 20:13:35 -200.645918 8.3861 BFGS: 199 20:13:35 -201.138671 6.1797 BFGS: 200 20:13:35 -201.475804 3.9156 BFGS: 201 20:13:35 -201.652681 1.8207 BFGS: 202 20:13:35 -201.713487 0.6074 BFGS: 203 20:13:35 -201.718777 0.5394 BFGS: 204 20:13:35 -201.722511 0.3628 BFGS: 205 20:13:35 -201.725300 0.1265 BFGS: 206 20:13:35 -201.725721 0.0330 BFGS: 207 20:13:35 -201.725749 0.0026 BFGS: 208 20:13:35 -201.725750 0.0006 BFGS: 209 20:13:35 -201.725750 0.0001 BFGS: 210 20:13:35 -201.725750 0.0000 BFGS: 211 20:13:35 -201.725750 0.0000 BFGS: 212 20:13:35 -201.725750 0.0000 BFGS: 213 20:13:35 -201.725750 0.0000 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