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: Tersoff_LAMMPS_MunetohMotookaMoriguchi_2007_SiO__MO_501246546792_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 14:00:37 -319.778814 1.205894 BFGS: 1 14:00:38 -319.969010 0.734377 BFGS: 2 14:00:38 -320.123207 0.525617 BFGS: 3 14:00:38 -320.187545 0.437951 BFGS: 4 14:00:38 -320.227315 0.357595 BFGS: 5 14:00:38 -320.263023 0.316394 BFGS: 6 14:00:38 -320.310966 0.308919 BFGS: 7 14:00:38 -320.342448 0.226417 BFGS: 8 14:00:38 -320.361540 0.194828 BFGS: 9 14:00:39 -320.377845 0.178661 BFGS: 10 14:00:39 -320.395084 0.176042 BFGS: 11 14:00:39 -320.408993 0.180901 BFGS: 12 14:00:39 -320.418319 0.182120 BFGS: 13 14:00:39 -320.427074 0.183578 BFGS: 14 14:00:39 -320.441204 0.242002 BFGS: 15 14:00:39 -320.458927 0.288120 BFGS: 16 14:00:39 -320.476195 0.260882 BFGS: 17 14:00:39 -320.492203 0.171844 BFGS: 18 14:00:39 -320.506502 0.169873 BFGS: 19 14:00:40 -320.517884 0.158946 BFGS: 20 14:00:40 -320.531412 0.159922 BFGS: 21 14:00:40 -320.541367 0.143931 BFGS: 22 14:00:40 -320.547598 0.088630 BFGS: 23 14:00:40 -320.551854 0.111078 BFGS: 24 14:00:40 -320.556619 0.106718 BFGS: 25 14:00:40 -320.562191 0.099817 BFGS: 26 14:00:40 -320.566723 0.096601 BFGS: 27 14:00:40 -320.570555 0.096801 BFGS: 28 14:00:40 -320.575385 0.109656 BFGS: 29 14:00:40 -320.582767 0.155810 BFGS: 30 14:00:40 -320.591423 0.166390 BFGS: 31 14:00:40 -320.599378 0.106938 BFGS: 32 14:00:41 -320.606516 0.127120 BFGS: 33 14:00:41 -320.615774 0.165007 BFGS: 34 14:00:41 -320.634689 0.304548 BFGS: 35 14:00:41 -320.656269 0.362751 BFGS: 36 14:00:41 -320.676806 0.349502 BFGS: 37 14:00:41 -320.696363 0.268798 BFGS: 38 14:00:41 -320.710991 0.117208 BFGS: 39 14:00:41 -320.715012 0.094906 BFGS: 40 14:00:41 -320.717026 0.098038 BFGS: 41 14:00:42 -320.720885 0.124678 BFGS: 42 14:00:42 -320.727554 0.137419 BFGS: 43 14:00:42 -320.738959 0.118441 BFGS: 44 14:00:42 -320.744822 0.085625 BFGS: 45 14:00:42 -320.749457 0.078262 BFGS: 46 14:00:42 -320.752283 0.070025 BFGS: 47 14:00:42 -320.754869 0.070293 BFGS: 48 14:00:42 -320.756990 0.072028 BFGS: 49 14:00:42 -320.758834 0.063594 BFGS: 50 14:00:42 -320.760469 0.060841 BFGS: 51 14:00:42 -320.762039 0.061415 BFGS: 52 14:00:42 -320.763419 0.059846 BFGS: 53 14:00:43 -320.764505 0.055440 BFGS: 54 14:00:43 -320.765364 0.050817 BFGS: 55 14:00:43 -320.766181 0.045990 BFGS: 56 14:00:43 -320.767056 0.045431 BFGS: 57 14:00:43 -320.767892 0.041407 BFGS: 58 14:00:43 -320.768548 0.042214 BFGS: 59 14:00:43 -320.769102 0.042844 BFGS: 60 14:00:43 -320.769770 0.042871 BFGS: 61 14:00:43 -320.770724 0.046577 BFGS: 62 14:00:43 -320.771922 0.045970 BFGS: 63 14:00:43 -320.773135 0.051933 BFGS: 64 14:00:43 -320.774290 0.059293 BFGS: 65 14:00:43 -320.775612 0.063926 BFGS: 66 14:00:43 -320.777317 0.061849 BFGS: 67 14:00:43 -320.779299 0.049536 BFGS: 68 14:00:43 -320.781236 0.053026 BFGS: 69 14:00:44 -320.783005 0.059348 BFGS: 70 14:00:44 -320.784705 0.064563 BFGS: 71 14:00:44 -320.786256 0.049932 BFGS: 72 14:00:44 -320.787406 0.057408 BFGS: 73 14:00:44 -320.788225 0.058535 BFGS: 74 14:00:44 -320.789051 0.050758 BFGS: 75 14:00:44 -320.790100 0.042308 BFGS: 76 14:00:44 -320.791139 0.038555 BFGS: 77 14:00:44 -320.791791 0.030188 BFGS: 78 14:00:44 -320.792107 0.024665 BFGS: 79 14:00:44 -320.792347 0.021080 BFGS: 80 14:00:44 -320.792638 0.022865 BFGS: 81 14:00:45 -320.792941 0.018320 BFGS: 82 14:00:45 -320.793185 0.018201 BFGS: 83 14:00:45 -320.793350 0.017490 BFGS: 84 14:00:45 -320.793476 0.014532 BFGS: 85 14:00:45 -320.793586 0.011981 BFGS: 86 14:00:45 -320.793674 0.009958 BFGS: 87 14:00:45 -320.793733 0.008102 BFGS: 88 14:00:45 -320.793763 0.007808 BFGS: 89 14:00:45 -320.793777 0.007199 BFGS: 90 14:00:46 -320.793787 0.006664 BFGS: 91 14:00:46 -320.793803 0.005926 BFGS: 92 14:00:46 -320.793827 0.005555 BFGS: 93 14:00:46 -320.793851 0.005066 BFGS: 94 14:00:46 -320.793864 0.005048 BFGS: 95 14:00:46 -320.793870 0.005440 BFGS: 96 14:00:46 -320.793875 0.005785 BFGS: 97 14:00:46 -320.793886 0.006266 BFGS: 98 14:00:46 -320.793907 0.006811 BFGS: 99 14:00:46 -320.793942 0.007314 BFGS: 100 14:00:46 -320.793976 0.006813 BFGS: 101 14:00:46 -320.793995 0.006078 BFGS: 102 14:00:46 -320.794006 0.005483 BFGS: 103 14:00:47 -320.794018 0.005234 BFGS: 104 14:00:47 -320.794039 0.005604 BFGS: 105 14:00:47 -320.794068 0.005225 BFGS: 106 14:00:47 -320.794093 0.004559 BFGS: 107 14:00:47 -320.794106 0.004376 BFGS: 108 14:00:47 -320.794117 0.004419 BFGS: 109 14:00:47 -320.794132 0.005586 BFGS: 110 14:00:47 -320.794155 0.005909 BFGS: 111 14:00:47 -320.794177 0.005555 BFGS: 112 14:00:47 -320.794191 0.004878 BFGS: 113 14:00:47 -320.794199 0.005384 BFGS: 114 14:00:47 -320.794211 0.005695 BFGS: 115 14:00:48 -320.794237 0.005892 BFGS: 116 14:00:48 -320.794281 0.007611 BFGS: 117 14:00:48 -320.794332 0.007157 BFGS: 118 14:00:48 -320.794360 0.003642 BFGS: 119 14:00:48 -320.794365 0.001135 BFGS: 120 14:00:48 -320.794366 0.001023 BFGS: 121 14:00:48 -320.794366 0.001062 BFGS: 122 14:00:49 -320.794368 0.001368 BFGS: 123 14:00:49 -320.794371 0.001729 BFGS: 124 14:00:49 -320.794375 0.001944 BFGS: 125 14:00:49 -320.794378 0.001377 BFGS: 126 14:00:49 -320.794379 0.000578 BFGS: 127 14:00:49 -320.794379 0.000519 BFGS: 128 14:00:49 -320.794379 0.000507 BFGS: 129 14:00:50 -320.794379 0.000494 BFGS: 130 14:00:50 -320.794379 0.000466 BFGS: 131 14:00:50 -320.794380 0.000439 BFGS: 132 14:00:50 -320.794380 0.000691 BFGS: 133 14:00:50 -320.794380 0.000870 BFGS: 134 14:00:50 -320.794381 0.000729 BFGS: 135 14:00:50 -320.794381 0.000312 BFGS: 136 14:00:51 -320.794381 0.000051 BFGS: 137 14:00:51 -320.794381 0.000003 BFGS: 138 14:00:51 -320.794381 0.000001 BFGS: 139 14:00:51 -320.794381 0.000000 BFGS: 140 14:00:51 -320.794381 0.000000 BFGS: 141 14:00:51 -320.794381 0.000000 Minimization converged after 141 steps. Maximum force component: 7.354225381450698e-09 eV/Angstrom Maximum stress component: 1.1146800305967638e-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 = [[0.55800654 0.34172818 0.33242238] [0.44199346 0.84172818 0.16757762] [0.44199346 0.65827182 0.66757762] [0.55800654 0.15827182 0.83242238] [0.54743432 0.36757682 0.96273067] [0.45256568 0.86757682 0.53726933] [0.45256568 0.63242318 0.03726933] [0.54743432 0.13242318 0.46273067] [0.24288461 0.47500682 0.49790526] [0.75711539 0.97500682 0.00209474] [0.75711539 0.52499318 0.50209474] [0.24288461 0.02499318 0.99790526] [0.25311162 0.4547173 0.03179867] [0.74688838 0.9547173 0.46820133] [0.74688838 0.5452827 0.96820133] [0.25311162 0.0452827 0.53179867] [0.96836053 0.34780773 0.53379122] [0.03163947 0.84780773 0.96620878] [0.03163947 0.65219227 0.46620878] [0.96836053 0.15219227 0.03379122] [0.96482511 0.36569628 0.16853851] [0.03517489 0.86569628 0.33146149] [0.03517489 0.63430372 0.83146149] [0.96482511 0.13430372 0.66853851] [0.28355057 0.23645188 0.97712702] [0.71644943 0.73645188 0.52287298] [0.71644943 0.76354812 0.02287298] [0.28355057 0.26354812 0.47712702] [0.75992403 0.36744829 0.75441048] [0.24007597 0.86744829 0.74558952] [0.24007597 0.63255171 0.24558952] [0.75992403 0.13255171 0.25441048] [0.40588613 0.35007608 0.07883238] [0.59411387 0.85007608 0.42116762] [0.59411387 0.64992392 0.92116762] [0.40588613 0.14992392 0.57883238] [0.11472987 0.36094236 0.42322728] [0.88527013 0.86094236 0.07677272] [0.88527013 0.63905764 0.57677272] [0.11472987 0.13905764 0.92322728] [0.75764411 0.41267788 0.96560457] [0.24235589 0.91267788 0.53439543] [0.24235589 0.58732212 0.03439543] [0.75764411 0.08732212 0.46560457] [0.76020131 0.3936402 0.53393316] [0.23979869 0.8936402 0.96606684] [0.23979869 0.6063598 0.46606684] [0.76020131 0.1063598 0.03393316]] cellpar = Cell([[7.37641899961364, 8.281472241707386e-20, 0.11783178135568911], [1.6673098158716875e-19, 12.346354002854532, -2.7377247248902954e-18], [-3.5911247119403367, -1.4031624310363683e-18, 6.316402021959261]]) forces = [[ 1.24154092e-09 -2.92239455e-10 3.70787377e-09] [-1.24154092e-09 -2.92239455e-10 -3.70787377e-09] [-1.24154092e-09 2.92239455e-10 -3.70787377e-09] [ 1.24154092e-09 2.92239455e-10 3.70787377e-09] [ 4.88822531e-09 1.66447202e-09 -8.03417939e-10] [-4.88822531e-09 1.66447202e-09 8.03417939e-10] [-4.88822531e-09 -1.66447202e-09 8.03417939e-10] [ 4.88822531e-09 -1.66447202e-09 -8.03417939e-10] [-7.60045370e-10 -3.72866809e-09 1.08939802e-09] [ 7.60045370e-10 -3.72866809e-09 -1.08939802e-09] [ 7.60045370e-10 3.72866809e-09 -1.08939802e-09] [-7.60045370e-10 3.72866809e-09 1.08939802e-09] [ 2.21025517e-09 -3.11177203e-09 2.03296971e-12] [-2.21025517e-09 -3.11177203e-09 -2.03296971e-12] [-2.21025517e-09 3.11177203e-09 -2.03296971e-12] [ 2.21025517e-09 3.11177203e-09 2.03296971e-12] [-3.81716963e-09 -2.84453711e-12 3.17378565e-09] [ 3.81716963e-09 -2.84453711e-12 -3.17378565e-09] [ 3.81716963e-09 2.84453711e-12 -3.17378565e-09] [-3.81716963e-09 2.84453711e-12 3.17378565e-09] [ 2.65705058e-09 -1.36128077e-09 7.35422538e-09] [-2.65705058e-09 -1.36128077e-09 -7.35422538e-09] [-2.65705058e-09 1.36128077e-09 -7.35422538e-09] [ 2.65705058e-09 1.36128077e-09 7.35422538e-09] [-1.11830820e-09 -2.86634778e-09 -1.18574067e-09] [ 1.11830820e-09 -2.86634778e-09 1.18574067e-09] [ 1.11830820e-09 2.86634778e-09 1.18574067e-09] [-1.11830820e-09 2.86634778e-09 -1.18574067e-09] [ 1.19825682e-10 -2.80599551e-09 -2.13460573e-09] [-1.19825682e-10 -2.80599551e-09 2.13460573e-09] [-1.19825682e-10 2.80599551e-09 2.13460573e-09] [ 1.19825682e-10 2.80599551e-09 -2.13460573e-09] [-5.74249910e-09 2.15987646e-09 -1.93233624e-09] [ 5.74249910e-09 2.15987646e-09 1.93233624e-09] [ 5.74249910e-09 -2.15987646e-09 1.93233624e-09] [-5.74249910e-09 -2.15987646e-09 -1.93233624e-09] [ 5.27215675e-09 3.45197942e-09 -4.94764538e-09] [-5.27215675e-09 3.45197942e-09 4.94764538e-09] [-5.27215675e-09 -3.45197942e-09 4.94764538e-09] [ 5.27215675e-09 -3.45197942e-09 -4.94764538e-09] [-4.05417147e-09 -4.89357756e-11 -1.27767739e-09] [ 4.05417147e-09 -4.89357756e-11 1.27767739e-09] [ 4.05417147e-09 4.89357756e-11 1.27767739e-09] [-4.05417147e-09 4.89357756e-11 -1.27767739e-09] [-7.00666275e-10 1.38766061e-09 2.29249320e-09] [ 7.00666275e-10 1.38766061e-09 -2.29249320e-09] [ 7.00666275e-10 -1.38766061e-09 -2.29249320e-09] [-7.00666275e-10 -1.38766061e-09 2.29249320e-09]] stress = [-1.11468003e-10 -1.01838872e-10 -3.37245630e-11 -2.26124880e-26 -1.02642172e-10 -2.16843301e-30] energy per atom = -6.683216274198707 =============================================== ==== 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 14:00:56 -299.460326 5.022194 BFGS: 1 14:00:56 -301.018899 1.620827 BFGS: 2 14:00:56 -301.442464 0.957936 BFGS: 3 14:00:56 -301.782159 0.860343 BFGS: 4 14:00:56 -302.243274 0.678321 BFGS: 5 14:00:56 -302.449593 0.512073 BFGS: 6 14:00:56 -302.532402 0.418789 BFGS: 7 14:00:56 -302.634642 0.461006 BFGS: 8 14:00:56 -302.697944 0.406525 BFGS: 9 14:00:57 -302.764147 0.296878 BFGS: 10 14:00:57 -302.820567 0.435038 BFGS: 11 14:00:57 -302.879599 0.447188 BFGS: 12 14:00:57 -302.939207 0.418564 BFGS: 13 14:00:57 -302.994708 0.301949 BFGS: 14 14:00:57 -303.035442 0.275495 BFGS: 15 14:00:57 -303.068646 0.279875 BFGS: 16 14:00:57 -303.095879 0.266194 BFGS: 17 14:00:57 -303.117718 0.192772 BFGS: 18 14:00:57 -303.132841 0.144709 BFGS: 19 14:00:57 -303.143385 0.169394 BFGS: 20 14:00:58 -303.152317 0.178735 BFGS: 21 14:00:58 -303.162274 0.141382 BFGS: 22 14:00:58 -303.172380 0.127888 BFGS: 23 14:00:58 -303.180856 0.126011 BFGS: 24 14:00:58 -303.187754 0.101008 BFGS: 25 14:00:58 -303.194021 0.097633 BFGS: 26 14:00:58 -303.199456 0.095078 BFGS: 27 14:00:58 -303.203925 0.105588 BFGS: 28 14:00:58 -303.208002 0.118520 BFGS: 29 14:00:58 -303.212523 0.124530 BFGS: 30 14:00:59 -303.217562 0.122160 BFGS: 31 14:00:59 -303.222166 0.113527 BFGS: 32 14:00:59 -303.225843 0.103195 BFGS: 33 14:00:59 -303.229665 0.103264 BFGS: 34 14:00:59 -303.235620 0.142874 BFGS: 35 14:00:59 -303.243767 0.181389 BFGS: 36 14:00:59 -303.251848 0.192742 BFGS: 37 14:00:59 -303.259726 0.177365 BFGS: 38 14:00:59 -303.267033 0.143551 BFGS: 39 14:00:59 -303.273581 0.119785 BFGS: 40 14:01:00 -303.279436 0.128603 BFGS: 41 14:01:00 -303.284814 0.126966 BFGS: 42 14:01:00 -303.289965 0.115762 BFGS: 43 14:01:00 -303.295094 0.109694 BFGS: 44 14:01:00 -303.300353 0.109268 BFGS: 45 14:01:00 -303.305907 0.106604 BFGS: 46 14:01:00 -303.312061 0.129409 BFGS: 47 14:01:00 -303.319159 0.152251 BFGS: 48 14:01:01 -303.327018 0.157353 BFGS: 49 14:01:01 -303.335003 0.145975 BFGS: 50 14:01:01 -303.342569 0.142906 BFGS: 51 14:01:01 -303.349432 0.136372 BFGS: 52 14:01:01 -303.355522 0.125496 BFGS: 53 14:01:02 -303.360898 0.115522 BFGS: 54 14:01:02 -303.365696 0.105063 BFGS: 55 14:01:02 -303.370083 0.096014 BFGS: 56 14:01:02 -303.374227 0.103522 BFGS: 57 14:01:02 -303.378281 0.113661 BFGS: 58 14:01:02 -303.382365 0.121339 BFGS: 59 14:01:02 -303.386559 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-303.970418 0.065118 BFGS: 361 14:01:29 -303.970419 0.182223 BFGS: 362 14:01:29 -303.970688 0.066303 BFGS: 363 14:01:29 -303.970783 0.057795 BFGS: 364 14:01:29 -303.970837 0.128528 BFGS: 365 14:01:29 -303.970983 0.060282 BFGS: 366 14:01:29 -303.969562 0.581954 BFGS: 367 14:01:29 -303.968402 0.655335 BFGS: 368 14:01:29 -303.971140 0.068026 BFGS: 369 14:01:29 -303.971184 0.069190 BFGS: 370 14:01:29 -303.971209 0.052448 BFGS: 371 14:01:30 -303.971258 0.042149 BFGS: 372 14:01:30 -303.971277 0.035199 BFGS: 373 14:01:30 -303.971071 0.175814 BFGS: 374 14:01:30 -303.971310 0.027902 BFGS: 375 14:01:30 -303.971327 0.013990 BFGS: 376 14:01:30 -303.971328 0.037830 BFGS: 377 14:01:30 -303.971336 0.010367 BFGS: 378 14:01:30 -303.971337 0.005549 BFGS: 379 14:01:30 -303.971339 0.004514 BFGS: 380 14:01:30 -303.971340 0.004498 BFGS: 381 14:01:30 -303.971343 0.011842 BFGS: 382 14:01:30 -303.971342 0.004238 BFGS: 383 14:01:30 -303.971343 0.004059 BFGS: 384 14:01:30 -303.970908 0.294204 BFGS: 385 14:01:30 -303.971344 0.003886 BFGS: 386 14:01:30 -303.971344 0.003782 BFGS: 387 14:01:30 -303.971345 0.004191 BFGS: 388 14:01:31 -303.971345 0.004463 BFGS: 389 14:01:31 -303.971294 0.098699 BFGS: 390 14:01:31 -303.971346 0.004119 BFGS: 391 14:01:31 -303.971346 0.003904 BFGS: 392 14:01:31 -303.971346 0.009785 BFGS: 393 14:01:31 -303.971346 0.003493 BFGS: 394 14:01:31 -303.971347 0.003392 BFGS: 395 14:01:31 -303.971333 0.051130 BFGS: 396 14:01:31 -303.971347 0.000837 BFGS: 397 14:01:31 -303.971347 0.000147 BFGS: 398 14:01:31 -303.971347 0.000104 BFGS: 399 14:01:31 -303.971347 0.000069 BFGS: 400 14:01:32 -303.971347 0.000014 BFGS: 401 14:01:32 -303.971347 0.000001 BFGS: 402 14:01:32 -303.971347 0.000001 BFGS: 403 14:01:32 -303.971347 0.000001 BFGS: 404 14:01:32 -303.971347 0.000000 BFGS: 405 14:01:32 -303.971347 0.000000 BFGS: 406 14:01:32 -303.971347 0.000000 BFGS: 407 14:01:32 -303.971347 0.000000 Minimization converged after 407 steps. Maximum force component: 3.8766855905980605e-09 eV/Angstrom Maximum stress component: 3.766739588451219e-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 = [[0.33376085 0.26828613 0.05969549] [0.66623915 0.76828613 0.44030451] [0.66623915 0.73171387 0.94030451] [0.33376085 0.23171387 0.55969549] [0.46364655 0.41246634 0.69345319] [0.53635345 0.91246634 0.80654681] [0.53635345 0.58753366 0.30654681] [0.46364655 0.08753366 0.19345319] [0.88270331 0.37207904 0.32874555] [0.11729669 0.87207904 0.17125445] [0.11729669 0.62792096 0.67125445] [0.88270331 0.12792096 0.82874555] [0.53643747 0.37056068 0.96321087] [0.46356253 0.87056068 0.53678913] [0.46356253 0.62943932 0.03678913] [0.53643747 0.12943932 0.46321087] [0.66425756 0.28381922 0.34348175] [0.33574244 0.78381922 0.15651825] [0.33574244 0.71618078 0.65651825] [0.66425756 0.21618078 0.84348175] [0.30277084 0.45952321 0.04712684] [0.69722916 0.95952321 0.45287316] [0.69722916 0.54047679 0.95287316] [0.30277084 0.04047679 0.54712684] [0.43025796 0.36761762 0.44708211] [0.56974204 0.86761762 0.05291789] [0.56974204 0.63238238 0.55291789] [0.43025796 0.13238238 0.94708211] [0.06466579 0.38720284 0.07019109] [0.93533421 0.88720284 0.42980891] [0.93533421 0.61279716 0.92980891] [0.06466579 0.11279716 0.57019109] [0.51311153 0.3667924 0.09829029] [0.48688847 0.8667924 0.40170971] [0.48688847 0.6332076 0.90170971] [0.51311153 0.1332076 0.59829029] [0.39607672 0.34931081 0.2891843 ] [0.60392328 0.84931081 0.2108157 ] [0.60392328 0.65068919 0.7108157 ] [0.39607672 0.15068919 0.7891843 ] [0.68876567 0.42637818 0.91752911] [0.31123433 0.92637818 0.58247089] [0.31123433 0.57362182 0.08247089] [0.68876567 0.07362182 0.41752911] [0.27702324 0.34545177 0.50830072] [0.72297676 0.84545177 0.99169928] [0.72297676 0.65454823 0.49169928] [0.27702324 0.15454823 0.00830072]] cellpar = Cell([[6.578564616352242, -9.869556026125153e-19, 0.07471686118425927], [-1.4397144833173662e-18, 14.02524217556833, -5.888323196204695e-18], [-8.921001272775182, -1.720088891838178e-18, 6.804401426330918]]) forces = [[-5.02170125e-10 6.26434673e-10 4.48902283e-10] [ 5.02170125e-10 6.26434673e-10 -4.48902283e-10] [ 5.02170125e-10 -6.26434673e-10 -4.48902283e-10] [-5.02170125e-10 -6.26434673e-10 4.48902283e-10] [-1.78464359e-09 5.66878128e-10 1.51730195e-09] [ 1.78464359e-09 5.66878128e-10 -1.51730195e-09] [ 1.78464359e-09 -5.66878128e-10 -1.51730195e-09] [-1.78464359e-09 -5.66878128e-10 1.51730195e-09] [-2.37326571e-09 -1.10740436e-09 8.60526532e-10] [ 2.37326571e-09 -1.10740436e-09 -8.60526532e-10] [ 2.37326571e-09 1.10740436e-09 -8.60526532e-10] [-2.37326571e-09 1.10740436e-09 8.60526532e-10] [ 4.36057579e-11 -6.49374582e-11 -2.92119856e-10] [-4.36057579e-11 -6.49374582e-11 2.92119856e-10] [-4.36057579e-11 6.49374582e-11 2.92119856e-10] [ 4.36057579e-11 6.49374582e-11 -2.92119856e-10] [ 1.47740033e-09 3.33709780e-09 -3.43219930e-09] [-1.47740033e-09 3.33709780e-09 3.43219930e-09] [-1.47740033e-09 -3.33709780e-09 3.43219930e-09] [ 1.47740033e-09 -3.33709780e-09 -3.43219930e-09] [-1.04983902e-09 1.28377587e-09 -1.96875207e-10] [ 1.04983902e-09 1.28377587e-09 1.96875207e-10] [ 1.04983902e-09 -1.28377587e-09 1.96875207e-10] [-1.04983902e-09 -1.28377587e-09 -1.96875207e-10] [-2.38597079e-10 -3.97611390e-10 2.46970361e-11] [ 2.38597079e-10 -3.97611390e-10 -2.46970361e-11] [ 2.38597079e-10 3.97611390e-10 -2.46970361e-11] [-2.38597079e-10 3.97611390e-10 2.46970361e-11] [ 1.94172453e-09 -9.30710172e-10 4.50743977e-10] [-1.94172453e-09 -9.30710172e-10 -4.50743977e-10] [-1.94172453e-09 9.30710172e-10 -4.50743977e-10] [ 1.94172453e-09 9.30710172e-10 4.50743977e-10] [-2.30906141e-09 -3.31623266e-09 1.86303388e-09] [ 2.30906141e-09 -3.31623266e-09 -1.86303388e-09] [ 2.30906141e-09 3.31623266e-09 -1.86303388e-09] [-2.30906141e-09 3.31623266e-09 1.86303388e-09] [-6.46523759e-10 3.08344259e-10 -3.06027476e-10] [ 6.46523759e-10 3.08344259e-10 3.06027476e-10] [ 6.46523759e-10 -3.08344259e-10 3.06027476e-10] [-6.46523759e-10 -3.08344259e-10 -3.06027476e-10] [ 1.86192007e-09 3.24514072e-10 -7.01821101e-10] [-1.86192007e-09 3.24514072e-10 7.01821101e-10] [-1.86192007e-09 -3.24514072e-10 7.01821101e-10] [ 1.86192007e-09 -3.24514072e-10 -7.01821101e-10] [ 3.87668559e-09 1.32665005e-10 -4.17762894e-10] [-3.87668559e-09 1.32665005e-10 4.17762894e-10] [-3.87668559e-09 -1.32665005e-10 4.17762894e-10] [ 3.87668559e-09 -1.32665005e-10 -4.17762894e-10]] stress = [ 3.76673959e-11 1.37925664e-11 2.93430631e-11 -6.37772774e-30 -2.30665000e-11 8.00596487e-31] energy per atom = -6.332736390476964 =============================================== 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