element(s): ['O', 'Si'] AFLOW prototype label: A2B_mP48_14_8e_4e Parameter names: ['a', 'b/a', 'c/a', 'beta', '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'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['7.2475', '1.7269679', '1.0006071', '119.8123', '0.44175683', '0.64520378', '0.77053384', '0.47877662', '0.63024278', '0.42242432', '0.7374235', '0.53843772', '0.21882708', '0.76315106', '0.5385821', '0.78149727', '0.021854309', '0.63072066', '0.5767554', '0.058623696', '0.64519421', '0.22853374', '0.74998729', '0.75007316', '0.74882133', '0.25030205', '0.63087463', '0.99968214', '0.60758663', '0.64257015', '0.68036626', '0.89288348', '0.64255846', '0.31867663', '0.25679616', '0.59152769', '0.21696328', '0.24350934', '0.59171484', '0.782228'] Parameter values for parameter set 1: ['7.1884', '1.8616799', '1.158255', '117.4578', '0.76221936', '0.27423446', '0.70554927', '0.0070771222', '0.38226608', '0.25451781', '0.77110578', '0.3700638', '0.42357297', '0.41866296', '0.34883039', '0.44604467', '0.21676871', '0.38840228', '0.74774641', '0.72348784', '0.4681005', '0.67919019', '0.59796136', '0.40344336', '0.06524392', '0.2433188', '0.39123386', '0.092092399', '0.67302493', '0.3660272', '0.56372506', '0.34112115', '0.39683084', '0.95387154', '0.23639768', '0.41349573', '0.28337999', '0.78897628', '0.34491075', '0.24237612'] model name: Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.55824317 0.35479622 0.32877701] [0.52122338 0.36975722 0.9436477 ] [0.2625765 0.46156228 0.48140358] [0.23684894 0.4614179 0.01834621] [0.97814569 0.36927934 0.55490109] [0.9413763 0.35480579 0.16991004] [0.25001271 0.24992684 0.99883404] [0.74969795 0.36912537 0.74938009] [0.39241337 0.35742985 0.07277963] [0.10711652 0.35744154 0.42579315] [0.74320384 0.40847231 0.96016712] [0.75649066 0.40828516 0.53871866]] spacegroup = 14 cell = [[7.2703, 0, 0], [0, 12.5162, 0], [-3.6395224915884, 0, 6.2724739651291]] ========================================= Step Time Energy fmax BFGS: 0 14:59:19 -313.818139 2.759242 BFGS: 1 14:59:19 -310.551289 12.187804 BFGS: 2 14:59:20 -314.699765 2.105963 BFGS: 3 14:59:20 -314.702767 6.420270 BFGS: 4 14:59:20 -315.359958 2.182111 BFGS: 5 14:59:21 -315.317080 7.516371 BFGS: 6 14:59:21 -315.525833 1.712262 BFGS: 7 14:59:22 -315.556464 1.054060 BFGS: 8 14:59:22 -315.600460 2.016283 BFGS: 9 14:59:23 -315.632007 0.948818 BFGS: 10 14:59:24 -315.703994 0.466169 BFGS: 11 14:59:25 -315.720086 0.398893 BFGS: 12 14:59:25 -315.732773 0.175900 BFGS: 13 14:59:26 -315.739358 0.201027 BFGS: 14 14:59:26 -315.749873 0.294516 BFGS: 15 14:59:27 -315.762965 0.289086 BFGS: 16 14:59:27 -315.779114 0.189532 BFGS: 17 14:59:28 -315.793643 0.229441 BFGS: 18 14:59:29 -315.803751 0.165161 BFGS: 19 14:59:29 -315.809676 0.088215 BFGS: 20 14:59:29 -315.814914 0.091832 BFGS: 21 14:59:30 -315.825870 0.243817 BFGS: 22 14:59:31 -315.827223 0.163157 BFGS: 23 14:59:31 -315.828360 0.063572 BFGS: 24 14:59:32 -315.831649 0.059854 BFGS: 25 14:59:32 -315.836522 0.093712 BFGS: 26 14:59:33 -315.840172 0.095985 BFGS: 27 14:59:33 -315.843429 0.064766 BFGS: 28 14:59:34 -315.844579 0.068163 BFGS: 29 14:59:34 -315.845123 0.069342 BFGS: 30 14:59:35 -315.845870 0.068317 BFGS: 31 14:59:35 -315.847284 0.064295 BFGS: 32 14:59:35 -315.848945 0.060158 BFGS: 33 14:59:36 -315.850190 0.057255 BFGS: 34 14:59:36 -315.851097 0.055531 BFGS: 35 14:59:37 -315.852124 0.055683 BFGS: 36 14:59:37 -315.853083 0.080306 BFGS: 37 14:59:38 -315.853561 0.078956 BFGS: 38 14:59:38 -315.853475 0.065341 BFGS: 39 14:59:38 -315.853450 0.066301 BFGS: 40 14:59:39 -315.854221 0.064688 BFGS: 41 14:59:39 -315.856251 0.072567 BFGS: 42 14:59:40 -315.858898 0.046763 BFGS: 43 14:59:40 -315.860834 0.029915 BFGS: 44 14:59:40 -315.862084 0.031908 BFGS: 45 14:59:41 -315.862967 0.041476 BFGS: 46 14:59:42 -315.863186 0.038116 BFGS: 47 14:59:42 -315.862834 0.015110 BFGS: 48 14:59:42 -315.862589 0.012448 BFGS: 49 14:59:43 -315.862539 0.013076 BFGS: 50 14:59:44 -315.862672 0.011691 BFGS: 51 14:59:44 -315.862895 0.007028 BFGS: 52 14:59:45 -315.863057 0.006943 BFGS: 53 14:59:45 -315.863177 0.006761 BFGS: 54 14:59:45 -315.863282 0.010702 BFGS: 55 14:59:46 -315.863319 0.011781 BFGS: 56 14:59:46 -315.863239 0.010003 BFGS: 57 14:59:47 -315.863097 0.011394 BFGS: 58 14:59:47 -315.862950 0.011245 BFGS: 59 14:59:47 -315.862871 0.011785 BFGS: 60 14:59:48 -315.862906 0.008727 BFGS: 61 14:59:49 -315.863020 0.005155 BFGS: 62 14:59:49 -315.863099 0.003935 BFGS: 63 14:59:50 -315.863143 0.004665 BFGS: 64 14:59:50 -315.863145 0.005133 BFGS: 65 14:59:51 -315.863104 0.003882 BFGS: 66 14:59:51 -315.863043 0.004198 BFGS: 67 14:59:52 -315.862998 0.004078 BFGS: 68 14:59:52 -315.862993 0.003561 BFGS: 69 14:59:53 -315.863025 0.002241 BFGS: 70 14:59:54 -315.863055 0.001417 BFGS: 71 14:59:54 -315.863069 0.001716 BFGS: 72 14:59:54 -315.863067 0.002024 BFGS: 73 14:59:55 -315.863045 0.001426 BFGS: 74 14:59:55 -315.863014 0.001640 BFGS: 75 14:59:56 -315.862978 0.001633 BFGS: 76 14:59:56 -315.862938 0.002413 BFGS: 77 14:59:57 -315.862906 0.002977 BFGS: 78 14:59:57 -315.862902 0.002108 BFGS: 79 14:59:58 -315.862918 0.000949 BFGS: 80 14:59:58 -315.862929 0.000752 BFGS: 81 14:59:59 -315.862934 0.000910 BFGS: 82 15:00:00 -315.862927 0.001190 BFGS: 83 15:00:00 -315.862907 0.001065 BFGS: 84 15:00:00 -315.862881 0.001107 BFGS: 85 15:00:01 -315.862863 0.001007 BFGS: 86 15:00:01 -315.862857 0.000819 BFGS: 87 15:00:01 -315.862857 0.000724 BFGS: 88 15:00:02 -315.862858 0.000829 BFGS: 89 15:00:02 -315.862855 0.000868 BFGS: 90 15:00:03 -315.862845 0.000717 BFGS: 91 15:00:03 -315.862832 0.000644 BFGS: 92 15:00:03 -315.862818 0.000512 BFGS: 93 15:00:04 -315.862808 0.000439 BFGS: 94 15:00:04 -315.862805 0.000360 BFGS: 95 15:00:05 -315.862809 0.000328 BFGS: 96 15:00:05 -315.862813 0.000327 BFGS: 97 15:00:05 -315.862817 0.000324 BFGS: 98 15:00:06 -315.862818 0.000320 BFGS: 99 15:00:06 -315.862815 0.000313 BFGS: 100 15:00:07 -315.862811 0.000308 BFGS: 101 15:00:07 -315.862808 0.000302 BFGS: 102 15:00:07 -315.862805 0.000291 BFGS: 103 15:00:08 -315.862801 0.000461 BFGS: 104 15:00:08 -315.862800 0.000597 BFGS: 105 15:00:09 -315.862804 0.000539 BFGS: 106 15:00:09 -315.862814 0.000326 BFGS: 107 15:00:09 -315.862821 0.000296 BFGS: 108 15:00:10 -315.862824 0.000234 BFGS: 109 15:00:10 -315.862823 0.000208 BFGS: 110 15:00:11 -315.862820 0.000111 BFGS: 111 15:00:11 -315.862818 0.000105 BFGS: 112 15:00:11 -315.862817 0.000094 BFGS: 113 15:00:12 -315.862817 0.000067 BFGS: 114 15:00:12 -315.862817 0.000060 BFGS: 115 15:00:13 -315.862818 0.000045 BFGS: 116 15:00:13 -315.862818 0.000037 BFGS: 117 15:00:14 -315.862819 0.000033 BFGS: 118 15:00:14 -315.862819 0.000041 BFGS: 119 15:00:15 -315.862820 0.000061 BFGS: 120 15:00:15 -315.862820 0.000067 BFGS: 121 15:00:16 -315.862820 0.000042 BFGS: 122 15:00:16 -315.862819 0.000022 BFGS: 123 15:00:17 -315.862819 0.000026 BFGS: 124 15:00:17 -315.862819 0.000027 BFGS: 125 15:00:17 -315.862819 0.000029 BFGS: 126 15:00:18 -315.862819 0.000031 BFGS: 127 15:00:18 -315.862818 0.000037 BFGS: 128 15:00:18 -315.862819 0.000041 BFGS: 129 15:00:19 -315.862819 0.000027 BFGS: 130 15:00:19 -315.862820 0.000008 BFGS: 131 15:00:20 -315.862820 0.000001 BFGS: 132 15:00:20 -315.862820 0.000000 BFGS: 133 15:00:20 -315.862820 0.000000 BFGS: 134 15:00:21 -315.862820 0.000000 BFGS: 135 15:00:21 -315.862820 0.000000 BFGS: 136 15:00:21 -315.862820 0.000000 BFGS: 137 15:00:22 -315.862820 0.000000 BFGS: 138 15:00:22 -315.862820 0.000000 BFGS: 139 15:00:22 -315.862820 0.000000 BFGS: 140 15:00:23 -315.862820 0.000000 BFGS: 141 15:00:23 -315.862820 0.000000 BFGS: 142 15:00:23 -315.862820 0.000000 BFGS: 143 15:00:23 -315.862820 0.000000 BFGS: 144 15:00:24 -315.862820 0.000000 BFGS: 145 15:00:24 -315.862820 0.000000 BFGS: 146 15:00:24 -315.862820 0.000000 BFGS: 147 15:00:24 -315.862820 0.000000 BFGS: 148 15:00:25 -315.862820 0.000000 BFGS: 149 15:00:25 -315.862820 0.000000 BFGS: 150 15:00:25 -315.862820 0.000000 BFGS: 151 15:00:26 -315.862820 0.000000 BFGS: 152 15:00:26 -315.862820 0.000000 BFGS: 153 15:00:26 -315.862820 0.000000 BFGS: 154 15:00:27 -315.862820 0.000000 BFGS: 155 15:00:27 -315.862820 0.000000 BFGS: 156 15:00:27 -315.862820 0.000000 BFGS: 157 15:00:28 -315.862820 0.000000 BFGS: 158 15:00:28 -315.862820 0.000000 Minimization converged after 158 steps. Maximum force component: 4.837684582661788e-09 eV/Angstrom Maximum stress component: 2.399728424866369e-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', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.56111271 0.36089958 0.32749301] [0.43888729 0.86089958 0.17250699] [0.43888729 0.63910042 0.67250699] [0.56111271 0.13910042 0.82749301] [0.53470273 0.37027183 0.95967193] [0.46529727 0.87027183 0.54032807] [0.46529727 0.62972817 0.04032807] [0.53470273 0.12972817 0.45967193] [0.24794746 0.46193357 0.4884976 ] [0.75205254 0.96193357 0.0115024 ] [0.75205254 0.53806643 0.5115024 ] [0.24794746 0.03806643 0.9884976 ] [0.25275869 0.45981992 0.01659645] [0.74724131 0.95981992 0.48340355] [0.74724131 0.54018008 0.98340355] [0.25275869 0.04018008 0.51659645] [0.96752607 0.36808179 0.54186005] [0.03247393 0.86808179 0.95813995] [0.03247393 0.63191821 0.45813995] [0.96752607 0.13191821 0.04186005] [0.94067425 0.36440569 0.17362942] [0.05932575 0.86440569 0.32637058] [0.05932575 0.63559431 0.82637058] [0.94067425 0.13559431 0.67362942] [0.25220037 0.24887485 0.99639229] [0.74779963 0.74887485 0.50360771] [0.74779963 0.75112515 0.00360771] [0.25220037 0.25112515 0.49639229] [0.75083851 0.3803646 0.75031188] [0.24916149 0.8803646 0.74968812] [0.24916149 0.6196354 0.24968812] [0.75083851 0.1196354 0.25031188] [0.39817208 0.35554948 0.07475878] [0.60182792 0.85554948 0.42524122] [0.60182792 0.64445052 0.92524122] [0.39817208 0.14445052 0.57475878] [0.10401958 0.35697878 0.42595143] [0.89598042 0.85697878 0.07404857] [0.89598042 0.64302122 0.57404857] [0.10401958 0.14302122 0.92595143] [0.74200333 0.4124001 0.96225708] [0.25799667 0.9124001 0.53774292] [0.25799667 0.5875999 0.03774292] [0.74200333 0.0875999 0.46225708] [0.75935561 0.4106005 0.53739314] [0.24064439 0.9106005 0.96260686] [0.24064439 0.5893995 0.46260686] [0.75935561 0.0893995 0.03739314]] cellpar = Cell([[7.3189856658350365, 2.5508029027574857e-19, 0.03194314492776387], [4.506259612118247e-19, 12.381139615853636, 6.4525919333868825e-18], [-3.6362911756003493, 3.108169309691126e-18, 6.19189280995784]]) forces = [[ 9.04408752e-10 1.38306232e-09 -4.83768458e-09] [-9.04408752e-10 1.38306232e-09 4.83768458e-09] [-9.04408752e-10 -1.38306232e-09 4.83768458e-09] [ 9.04408752e-10 -1.38306232e-09 -4.83768458e-09] [ 1.85140163e-09 1.73524871e-09 2.52373128e-09] [-1.85140163e-09 1.73524871e-09 -2.52373128e-09] [-1.85140163e-09 -1.73524871e-09 -2.52373128e-09] [ 1.85140163e-09 -1.73524871e-09 2.52373128e-09] [-2.78108022e-09 -1.78417339e-09 -1.74071839e-09] [ 2.78108022e-09 -1.78417339e-09 1.74071839e-09] [ 2.78108022e-09 1.78417339e-09 1.74071839e-09] [-2.78108022e-09 1.78417339e-09 -1.74071839e-09] [ 1.86164336e-09 2.63895613e-09 1.17862388e-09] [-1.86164336e-09 2.63895613e-09 -1.17862388e-09] [-1.86164336e-09 -2.63895613e-09 -1.17862388e-09] [ 1.86164336e-09 -2.63895613e-09 1.17862388e-09] [ 3.51112025e-09 -4.11713988e-10 -1.57439886e-09] [-3.51112025e-09 -4.11713988e-10 1.57439886e-09] [-3.51112025e-09 4.11713988e-10 1.57439886e-09] [ 3.51112025e-09 4.11713988e-10 -1.57439886e-09] [-1.42903349e-09 1.52098359e-09 -2.85691961e-09] [ 1.42903349e-09 1.52098359e-09 2.85691961e-09] [ 1.42903349e-09 -1.52098359e-09 2.85691961e-09] [-1.42903349e-09 -1.52098359e-09 -2.85691961e-09] [-2.00392507e-10 5.61834066e-10 -7.78245713e-11] [ 2.00392507e-10 5.61834066e-10 7.78245713e-11] [ 2.00392507e-10 -5.61834066e-10 7.78245713e-11] [-2.00392507e-10 -5.61834066e-10 -7.78245713e-11] [-1.73183627e-09 1.21214058e-09 4.57612936e-09] [ 1.73183627e-09 1.21214058e-09 -4.57612936e-09] [ 1.73183627e-09 -1.21214058e-09 -4.57612936e-09] [-1.73183627e-09 -1.21214058e-09 4.57612936e-09] [ 2.18159345e-09 -1.66204522e-09 4.67609257e-09] [-2.18159345e-09 -1.66204522e-09 -4.67609257e-09] [-2.18159345e-09 1.66204522e-09 -4.67609257e-09] [ 2.18159345e-09 1.66204522e-09 4.67609257e-09] [ 6.12798295e-10 -3.52365052e-10 3.70729365e-09] [-6.12798295e-10 -3.52365052e-10 -3.70729365e-09] [-6.12798295e-10 3.52365052e-10 -3.70729365e-09] [ 6.12798295e-10 3.52365052e-10 3.70729365e-09] [-1.25648287e-09 -1.58525758e-09 -2.01102900e-09] [ 1.25648287e-09 -1.58525758e-09 2.01102900e-09] [ 1.25648287e-09 1.58525758e-09 2.01102900e-09] [-1.25648287e-09 1.58525758e-09 -2.01102900e-09] [-4.27211813e-09 -1.80306557e-09 -3.91421012e-09] [ 4.27211813e-09 -1.80306557e-09 3.91421012e-09] [ 4.27211813e-09 1.80306557e-09 3.91421012e-09] [-4.27211813e-09 1.80306557e-09 -3.91421012e-09]] stress = [2.05494885e-10 1.34538808e-10 2.39972842e-10 5.20660245e-30 5.23403537e-12 5.08621878e-30] energy per atom = -6.484462313568497 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.35112082 0.27423446 0.05667009] [0.4980415 0.38226608 0.75255931] [0.92395984 0.3700638 0.34753281] [0.52657362 0.34883039 0.97261829] [0.72127589 0.38840228 0.4690223 ] [0.36510746 0.4681005 0.04429765] [0.46747352 0.40344336 0.53271744] [0.059134 0.39123386 0.1512264 ] [0.54557481 0.3660272 0.10929987] [0.43337807 0.39683084 0.38724961] [0.6696377 0.41349573 0.95301769] [0.30422404 0.34491075 0.54660016]] spacegroup = 14 cell = [[8.1118, 0, 0], [0, 13.3825, 0], [-11.07985167906, 0, 6.5470215312024]] ========================================= Step Time Energy fmax BFGS: 0 15:00:34 -295.403064 8.659095 BFGS: 1 15:00:34 -297.401255 3.252377 BFGS: 2 15:00:35 -298.110359 2.634411 BFGS: 3 15:00:35 -297.214147 12.979508 BFGS: 4 15:00:35 -298.683144 1.803531 BFGS: 5 15:00:35 -298.935420 1.253963 BFGS: 6 15:00:36 -299.409050 1.262418 BFGS: 7 15:00:36 -299.622917 3.868462 BFGS: 8 15:00:37 -299.809035 2.430911 BFGS: 9 15:00:37 -299.967476 0.845171 BFGS: 10 15:00:37 -300.200098 1.341939 BFGS: 11 15:00:38 -300.384775 1.351387 BFGS: 12 15:00:38 -300.482702 1.421040 BFGS: 13 15:00:38 -300.597823 1.456379 BFGS: 14 15:00:39 -300.338650 7.643200 BFGS: 15 15:00:39 -300.697551 1.194246 BFGS: 16 15:00:39 -300.737082 1.120429 BFGS: 17 15:00:40 -300.771645 0.219293 BFGS: 18 15:00:40 -300.802604 0.469503 BFGS: 19 15:00:41 -300.822602 0.299948 BFGS: 20 15:00:41 -300.841218 0.185690 BFGS: 21 15:00:41 -300.865438 0.246257 BFGS: 22 15:00:41 -300.888182 0.243509 BFGS: 23 15:00:42 -300.908969 0.261252 BFGS: 24 15:00:42 -300.929405 0.308488 BFGS: 25 15:00:42 -300.949703 0.213185 BFGS: 26 15:00:43 -300.974942 0.259633 BFGS: 27 15:00:43 -300.990367 0.225586 BFGS: 28 15:00:43 -301.002650 0.240978 BFGS: 29 15:00:44 -301.011735 0.322717 BFGS: 30 15:00:44 -301.020192 0.280402 BFGS: 31 15:00:44 -301.026621 0.192305 BFGS: 32 15:00:45 -301.032192 0.136829 BFGS: 33 15:00:45 -301.038095 0.171291 BFGS: 34 15:00:45 -301.044957 0.233068 BFGS: 35 15:00:46 -301.050859 0.164762 BFGS: 36 15:00:46 -301.053971 0.100516 BFGS: 37 15:00:46 -301.055284 0.090494 BFGS: 38 15:00:46 -301.055605 0.094032 BFGS: 39 15:00:47 -301.055878 0.100029 BFGS: 40 15:00:47 -301.056323 0.095978 BFGS: 41 15:00:47 -301.057445 0.092879 BFGS: 42 15:00:47 -301.059096 0.081650 BFGS: 43 15:00:48 -301.061921 0.079549 BFGS: 44 15:00:48 -301.066330 0.146832 BFGS: 45 15:00:48 -301.071760 0.159853 BFGS: 46 15:00:49 -301.076060 0.119018 BFGS: 47 15:00:49 -301.079587 0.096039 BFGS: 48 15:00:49 -301.082231 0.104874 BFGS: 49 15:00:50 -301.084923 0.143642 BFGS: 50 15:00:50 -301.088108 0.167056 BFGS: 51 15:00:50 -301.092223 0.156939 BFGS: 52 15:00:50 -301.096658 0.096824 BFGS: 53 15:00:50 -301.101390 0.077985 BFGS: 54 15:00:50 -301.104662 0.098878 BFGS: 55 15:00:51 -301.109477 0.128310 BFGS: 56 15:00:51 -301.113994 0.132880 BFGS: 57 15:00:51 -301.118259 0.092303 BFGS: 58 15:00:52 -301.121728 0.085011 BFGS: 59 15:00:52 -301.124848 0.081823 BFGS: 60 15:00:52 -301.127596 0.084391 BFGS: 61 15:00:53 -301.130237 0.106573 BFGS: 62 15:00:53 -301.132739 0.122621 BFGS: 63 15:00:53 -301.135223 0.136920 BFGS: 64 15:00:54 -301.137616 0.142633 BFGS: 65 15:00:54 -301.140011 0.147471 BFGS: 66 15:00:54 -301.142308 0.142822 BFGS: 67 15:00:54 -301.144617 0.139704 BFGS: 68 15:00:55 -301.146796 0.124727 BFGS: 69 15:00:55 -301.149009 0.115751 BFGS: 70 15:00:55 -301.151027 0.089393 BFGS: 71 15:00:56 -301.153116 0.078126 BFGS: 72 15:00:56 -301.154881 0.066344 BFGS: 73 15:00:56 -301.156769 0.067366 BFGS: 74 15:00:56 -301.158124 0.064068 BFGS: 75 15:00:57 -301.159594 0.057404 BFGS: 76 15:00:57 -301.160604 0.098065 BFGS: 77 15:00:57 -301.162703 0.058771 BFGS: 78 15:00:57 -301.163779 0.056688 BFGS: 79 15:00:58 -301.164722 0.053275 BFGS: 80 15:00:58 -301.165761 0.052955 BFGS: 81 15:00:58 -301.166602 0.077963 BFGS: 82 15:00:58 -301.167087 0.072073 BFGS: 83 15:00:59 -301.167593 0.055739 BFGS: 84 15:00:59 -301.168551 0.059994 BFGS: 85 15:00:59 -301.170242 0.065435 BFGS: 86 15:01:00 -301.172507 0.089446 BFGS: 87 15:01:00 -301.175135 0.091448 BFGS: 88 15:01:00 -301.177685 0.062249 BFGS: 89 15:01:00 -301.179499 0.049501 BFGS: 90 15:01:01 -301.180297 0.048395 BFGS: 91 15:01:01 -301.180623 0.049109 BFGS: 92 15:01:01 -301.180898 0.031824 BFGS: 93 15:01:02 -301.181427 0.029110 BFGS: 94 15:01:02 -301.182416 0.032346 BFGS: 95 15:01:02 -301.183514 0.043241 BFGS: 96 15:01:02 -301.184775 0.040383 BFGS: 97 15:01:03 -301.186246 0.036176 BFGS: 98 15:01:03 -301.188034 0.037182 BFGS: 99 15:01:03 -301.189689 0.062018 BFGS: 100 15:01:03 -301.190543 0.055589 BFGS: 101 15:01:04 -301.190701 0.030403 BFGS: 102 15:01:04 -301.190742 0.022187 BFGS: 103 15:01:04 -301.190867 0.033085 BFGS: 104 15:01:04 -301.191098 0.040294 BFGS: 105 15:01:05 -301.191310 0.027759 BFGS: 106 15:01:05 -301.191380 0.011434 BFGS: 107 15:01:05 -301.191318 0.010365 BFGS: 108 15:01:06 -301.191149 0.017701 BFGS: 109 15:01:06 -301.190860 0.022597 BFGS: 110 15:01:06 -301.190502 0.019829 BFGS: 111 15:01:07 -301.190207 0.010098 BFGS: 112 15:01:07 -301.190089 0.011026 BFGS: 113 15:01:07 -301.190095 0.012795 BFGS: 114 15:01:07 -301.190126 0.011158 BFGS: 115 15:01:08 -301.190108 0.005842 BFGS: 116 15:01:08 -301.190060 0.002306 BFGS: 117 15:01:08 -301.190018 0.002308 BFGS: 118 15:01:08 -301.189970 0.003779 BFGS: 119 15:01:09 -301.189912 0.005903 BFGS: 120 15:01:09 -301.189873 0.007885 BFGS: 121 15:01:09 -301.189903 0.007500 BFGS: 122 15:01:10 -301.190014 0.004107 BFGS: 123 15:01:10 -301.190116 0.002318 BFGS: 124 15:01:10 -301.190168 0.002360 BFGS: 125 15:01:11 -301.190195 0.002406 BFGS: 126 15:01:11 -301.190200 0.001725 BFGS: 127 15:01:11 -301.190183 0.002221 BFGS: 128 15:01:11 -301.190148 0.002852 BFGS: 129 15:01:12 -301.190087 0.004885 BFGS: 130 15:01:12 -301.189987 0.006797 BFGS: 131 15:01:12 -301.189871 0.006898 BFGS: 132 15:01:13 -301.189807 0.004639 BFGS: 133 15:01:13 -301.189802 0.002350 BFGS: 134 15:01:13 -301.189806 0.001322 BFGS: 135 15:01:13 -301.189806 0.000837 BFGS: 136 15:01:14 -301.189801 0.000768 BFGS: 137 15:01:14 -301.189794 0.001200 BFGS: 138 15:01:14 -301.189787 0.001404 BFGS: 139 15:01:15 -301.189781 0.001422 BFGS: 140 15:01:15 -301.189771 0.001300 BFGS: 141 15:01:15 -301.189752 0.001402 BFGS: 142 15:01:16 -301.189718 0.001839 BFGS: 143 15:01:16 -301.189676 0.001445 BFGS: 144 15:01:16 -301.189651 0.000529 BFGS: 145 15:01:17 -301.189645 0.000529 BFGS: 146 15:01:17 -301.189645 0.000497 BFGS: 147 15:01:17 -301.189646 0.000736 BFGS: 148 15:01:17 -301.189650 0.000813 BFGS: 149 15:01:18 -301.189656 0.000505 BFGS: 150 15:01:18 -301.189660 0.000172 BFGS: 151 15:01:18 -301.189662 0.000153 BFGS: 152 15:01:19 -301.189662 0.000149 BFGS: 153 15:01:19 -301.189663 0.000140 BFGS: 154 15:01:19 -301.189664 0.000126 BFGS: 155 15:01:20 -301.189665 0.000181 BFGS: 156 15:01:20 -301.189666 0.000272 BFGS: 157 15:01:20 -301.189664 0.000363 BFGS: 158 15:01:21 -301.189657 0.000332 BFGS: 159 15:01:21 -301.189647 0.000173 BFGS: 160 15:01:21 -301.189643 0.000033 BFGS: 161 15:01:21 -301.189642 0.000004 BFGS: 162 15:01:22 -301.189643 0.000002 BFGS: 163 15:01:22 -301.189643 0.000002 BFGS: 164 15:01:22 -301.189643 0.000003 BFGS: 165 15:01:23 -301.189643 0.000001 BFGS: 166 15:01:23 -301.189643 0.000000 BFGS: 167 15:01:23 -301.189643 0.000000 BFGS: 168 15:01:24 -301.189643 0.000000 BFGS: 169 15:01:24 -301.189643 0.000000 BFGS: 170 15:01:25 -301.189643 0.000000 BFGS: 171 15:01:25 -301.189643 0.000000 BFGS: 172 15:01:25 -301.189643 0.000001 BFGS: 173 15:01:25 -301.189643 0.000001 BFGS: 174 15:01:26 -301.189643 0.000000 BFGS: 175 15:01:26 -301.189643 0.000000 BFGS: 176 15:01:26 -301.189643 0.000000 BFGS: 177 15:01:26 -301.189643 0.000000 BFGS: 178 15:01:27 -301.189643 0.000001 BFGS: 179 15:01:27 -301.189643 0.000001 BFGS: 180 15:01:27 -301.189643 0.000000 BFGS: 181 15:01:28 -301.189643 0.000000 BFGS: 182 15:01:28 -301.189643 0.000000 BFGS: 183 15:01:28 -301.189643 0.000000 BFGS: 184 15:01:29 -301.189643 0.000002 BFGS: 185 15:01:29 -301.189643 0.000001 BFGS: 186 15:01:29 -301.189643 0.000001 BFGS: 187 15:01:29 -301.189643 0.000000 BFGS: 188 15:01:30 -301.189643 0.000000 BFGS: 189 15:01:30 -301.189643 0.000000 BFGS: 190 15:01:30 -301.189643 0.000000 BFGS: 191 15:01:30 -301.189643 0.000000 BFGS: 192 15:01:30 -301.189643 0.000000 BFGS: 193 15:01:30 -301.189643 0.000000 BFGS: 194 15:01:30 -301.189643 0.000000 BFGS: 195 15:01:31 -301.189643 0.000000 BFGS: 196 15:01:31 -301.189643 0.000001 BFGS: 197 15:01:31 -301.189643 0.000000 BFGS: 198 15:01:31 -301.189643 0.000000 BFGS: 199 15:01:31 -301.189643 0.000000 BFGS: 200 15:01:31 -301.189643 0.000000 BFGS: 201 15:01:31 -301.189643 0.000000 BFGS: 202 15:01:31 -301.189643 0.000000 BFGS: 203 15:01:31 -301.189643 0.000000 BFGS: 204 15:01:31 -301.189643 0.000000 BFGS: 205 15:01:31 -301.189643 0.000000 Minimization converged after 205 steps. Maximum force component: 5.481474112177624e-09 eV/Angstrom Maximum stress component: 4.001934201346641e-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', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.36977404 0.2676653 0.0588249 ] [0.63022596 0.7676653 0.4411751 ] [0.63022596 0.7323347 0.9411751 ] [0.36977404 0.2323347 0.5588249 ] [0.44861981 0.38551766 0.73296786] [0.55138019 0.88551766 0.76703214] [0.55138019 0.61448234 0.26703214] [0.44861981 0.11448234 0.23296786] [0.90770092 0.36197222 0.33786194] [0.09229908 0.86197222 0.16213806] [0.09229908 0.63802778 0.66213806] [0.90770092 0.13802778 0.83786194] [0.5214948 0.36240267 0.97402079] [0.4785052 0.86240267 0.52597921] [0.4785052 0.63759733 0.02597921] [0.5214948 0.13759733 0.47402079] [0.64344755 0.36833933 0.45886016] [0.35655245 0.86833933 0.04113984] [0.35655245 0.63166067 0.54113984] [0.64344755 0.13166067 0.95886016] [0.37841295 0.46367629 0.05406428] [0.62158705 0.96367629 0.44593572] [0.62158705 0.53632371 0.94593572] [0.37841295 0.03632371 0.55406428] [0.40627871 0.41672618 0.50949289] [0.59372129 0.91672618 0.99050711] [0.59372129 0.58327382 0.49050711] [0.40627871 0.08327382 0.00949289] [0.0134224 0.38985963 0.12802607] [0.9865776 0.88985963 0.37197393] [0.9865776 0.61014037 0.87197393] [0.0134224 0.11014037 0.62802607] [0.54276189 0.36299551 0.10723972] [0.45723811 0.86299551 0.39276028] [0.45723811 0.63700449 0.89276028] [0.54276189 0.13700449 0.60723972] [0.35710242 0.41614837 0.35942729] [0.64289758 0.91614837 0.14057271] [0.64289758 0.58385163 0.64057271] [0.35710242 0.08385163 0.85942729] [0.64828871 0.41741223 0.943501 ] [0.35171129 0.91741223 0.556499 ] [0.35171129 0.58258777 0.056499 ] [0.64828871 0.08258777 0.443501 ] [0.28089414 0.34591392 0.53735683] [0.71910586 0.84591392 0.96264317] [0.71910586 0.65408608 0.46264317] [0.28089414 0.15408608 0.03735683]] cellpar = Cell([[8.452359982386092, 7.705046255041936e-20, 0.12870367706359337], [1.79448235033573e-19, 13.349769867616748, 1.0330013931198703e-18], [-11.44036302506108, 3.927784926345992e-19, 6.416681804643304]]) forces = [[ 1.18710831e-09 -1.96909692e-09 3.75407326e-10] [-1.18710831e-09 -1.96909692e-09 -3.75407326e-10] [-1.18710831e-09 1.96909692e-09 -3.75407326e-10] [ 1.18710831e-09 1.96909692e-09 3.75407326e-10] [ 1.77235744e-09 -8.84915817e-10 -4.33840267e-09] [-1.77235744e-09 -8.84915817e-10 4.33840267e-09] [-1.77235744e-09 8.84915817e-10 4.33840267e-09] [ 1.77235744e-09 8.84915817e-10 -4.33840267e-09] [ 9.76370072e-10 7.12477079e-10 1.12063882e-09] [-9.76370072e-10 7.12477079e-10 -1.12063882e-09] [-9.76370072e-10 -7.12477079e-10 -1.12063882e-09] [ 9.76370072e-10 -7.12477079e-10 1.12063882e-09] [-1.99152285e-09 -1.55793511e-09 -6.12776419e-10] [ 1.99152285e-09 -1.55793511e-09 6.12776419e-10] [ 1.99152285e-09 1.55793511e-09 6.12776419e-10] [-1.99152285e-09 1.55793511e-09 -6.12776419e-10] [-1.03809994e-10 1.87605371e-10 -1.45066175e-10] [ 1.03809994e-10 1.87605371e-10 1.45066175e-10] [ 1.03809994e-10 -1.87605371e-10 1.45066175e-10] [-1.03809994e-10 -1.87605371e-10 -1.45066175e-10] [ 1.25688776e-09 -3.17230671e-09 2.03765739e-10] [-1.25688776e-09 -3.17230671e-09 -2.03765739e-10] [-1.25688776e-09 3.17230671e-09 -2.03765739e-10] [ 1.25688776e-09 3.17230671e-09 2.03765739e-10] [-1.98015249e-09 -6.02379318e-10 9.33770441e-11] [ 1.98015249e-09 -6.02379318e-10 -9.33770441e-11] [ 1.98015249e-09 6.02379318e-10 -9.33770441e-11] [-1.98015249e-09 6.02379318e-10 9.33770441e-11] [ 1.67954629e-09 -1.03417677e-09 1.35489631e-09] [-1.67954629e-09 -1.03417677e-09 -1.35489631e-09] [-1.67954629e-09 1.03417677e-09 -1.35489631e-09] [ 1.67954629e-09 1.03417677e-09 1.35489631e-09] [-5.16630962e-09 -3.76798196e-09 -4.41444069e-11] [ 5.16630962e-09 -3.76798196e-09 4.41444069e-11] [ 5.16630962e-09 3.76798196e-09 4.41444069e-11] [-5.16630962e-09 3.76798196e-09 -4.41444069e-11] [ 8.67855460e-10 2.64893132e-10 1.67404625e-09] [-8.67855460e-10 2.64893132e-10 -1.67404625e-09] [-8.67855460e-10 -2.64893132e-10 -1.67404625e-09] [ 8.67855460e-10 -2.64893132e-10 1.67404625e-09] [ 3.00559349e-11 9.04218488e-10 6.62704150e-10] [-3.00559349e-11 9.04218488e-10 -6.62704150e-10] [-3.00559349e-11 -9.04218488e-10 -6.62704150e-10] [ 3.00559349e-11 -9.04218488e-10 6.62704150e-10] [ 2.25741041e-09 -5.48147411e-09 -4.27953067e-11] [-2.25741041e-09 -5.48147411e-09 4.27953067e-11] [-2.25741041e-09 5.48147411e-09 4.27953067e-11] [ 2.25741041e-09 5.48147411e-09 -4.27953067e-11]] stress = [-1.67532144e-11 3.43730463e-11 -4.00193420e-11 4.67778483e-31 1.19309848e-11 9.33794259e-31] energy per atom = -6.1787711178831435 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0 Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 1