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 15:58:55 -319.778814 1.205894 BFGS: 1 15:58:56 -319.969010 0.734377 BFGS: 2 15:58:56 -320.123207 0.525617 BFGS: 3 15:58:58 -320.187545 0.437951 BFGS: 4 15:58:58 -320.227315 0.357595 BFGS: 5 15:58:58 -320.263023 0.316394 BFGS: 6 15:58:59 -320.310966 0.308919 BFGS: 7 15:59:00 -320.342448 0.226417 BFGS: 8 15:59:00 -320.361540 0.194828 BFGS: 9 15:59:01 -320.377845 0.178661 BFGS: 10 15:59:02 -320.395084 0.176042 BFGS: 11 15:59:03 -320.408993 0.180901 BFGS: 12 15:59:03 -320.418319 0.182120 BFGS: 13 15:59:04 -320.427074 0.183578 BFGS: 14 15:59:04 -320.441204 0.242002 BFGS: 15 15:59:05 -320.458927 0.288120 BFGS: 16 15:59:06 -320.476195 0.260882 BFGS: 17 15:59:07 -320.492203 0.171844 BFGS: 18 15:59:08 -320.506502 0.169873 BFGS: 19 15:59:08 -320.517884 0.158946 BFGS: 20 15:59:09 -320.531412 0.159922 BFGS: 21 15:59:09 -320.541367 0.143931 BFGS: 22 15:59:09 -320.547598 0.088630 BFGS: 23 15:59:10 -320.551854 0.111078 BFGS: 24 15:59:10 -320.556619 0.106718 BFGS: 25 15:59:11 -320.562191 0.099817 BFGS: 26 15:59:11 -320.566723 0.096601 BFGS: 27 15:59:12 -320.570555 0.096801 BFGS: 28 15:59:12 -320.575385 0.109656 BFGS: 29 15:59:13 -320.582767 0.155810 BFGS: 30 15:59:13 -320.591423 0.166390 BFGS: 31 15:59:14 -320.599378 0.106938 BFGS: 32 15:59:14 -320.606516 0.127120 BFGS: 33 15:59:15 -320.615774 0.165007 BFGS: 34 15:59:16 -320.634689 0.304548 BFGS: 35 15:59:16 -320.656269 0.362751 BFGS: 36 15:59:17 -320.676806 0.349502 BFGS: 37 15:59:18 -320.696363 0.268798 BFGS: 38 15:59:18 -320.710991 0.117208 BFGS: 39 15:59:18 -320.715012 0.094906 BFGS: 40 15:59:18 -320.717026 0.098038 BFGS: 41 15:59:18 -320.720885 0.124678 BFGS: 42 15:59:19 -320.727554 0.137419 BFGS: 43 15:59:19 -320.738959 0.118441 BFGS: 44 15:59:19 -320.744822 0.085625 BFGS: 45 15:59:20 -320.749457 0.078262 BFGS: 46 15:59:20 -320.752283 0.070025 BFGS: 47 15:59:20 -320.754869 0.070293 BFGS: 48 15:59:21 -320.756990 0.072028 BFGS: 49 15:59:21 -320.758834 0.063594 BFGS: 50 15:59:21 -320.760469 0.060841 BFGS: 51 15:59:22 -320.762039 0.061415 BFGS: 52 15:59:22 -320.763419 0.059846 BFGS: 53 15:59:22 -320.764505 0.055440 BFGS: 54 15:59:23 -320.765364 0.050817 BFGS: 55 15:59:23 -320.766181 0.045990 BFGS: 56 15:59:23 -320.767056 0.045431 BFGS: 57 15:59:23 -320.767892 0.041407 BFGS: 58 15:59:23 -320.768548 0.042214 BFGS: 59 15:59:24 -320.769102 0.042844 BFGS: 60 15:59:24 -320.769770 0.042871 BFGS: 61 15:59:24 -320.770724 0.046577 BFGS: 62 15:59:24 -320.771922 0.045970 BFGS: 63 15:59:25 -320.773135 0.051933 BFGS: 64 15:59:25 -320.774290 0.059293 BFGS: 65 15:59:26 -320.775612 0.063926 BFGS: 66 15:59:26 -320.777317 0.061849 BFGS: 67 15:59:27 -320.779299 0.049536 BFGS: 68 15:59:28 -320.781236 0.053026 BFGS: 69 15:59:28 -320.783005 0.059348 BFGS: 70 15:59:29 -320.784705 0.064563 BFGS: 71 15:59:29 -320.786256 0.049932 BFGS: 72 15:59:30 -320.787406 0.057408 BFGS: 73 15:59:30 -320.788225 0.058535 BFGS: 74 15:59:30 -320.789051 0.050758 BFGS: 75 15:59:31 -320.790100 0.042308 BFGS: 76 15:59:31 -320.791139 0.038555 BFGS: 77 15:59:31 -320.791791 0.030188 BFGS: 78 15:59:32 -320.792107 0.024665 BFGS: 79 15:59:32 -320.792347 0.021080 BFGS: 80 15:59:32 -320.792638 0.022865 BFGS: 81 15:59:33 -320.792941 0.018320 BFGS: 82 15:59:33 -320.793185 0.018201 BFGS: 83 15:59:33 -320.793350 0.017490 BFGS: 84 15:59:34 -320.793476 0.014532 BFGS: 85 15:59:34 -320.793586 0.011981 BFGS: 86 15:59:34 -320.793674 0.009958 BFGS: 87 15:59:35 -320.793733 0.008102 BFGS: 88 15:59:35 -320.793763 0.007808 BFGS: 89 15:59:35 -320.793777 0.007199 BFGS: 90 15:59:36 -320.793787 0.006664 BFGS: 91 15:59:36 -320.793803 0.005926 BFGS: 92 15:59:36 -320.793827 0.005555 BFGS: 93 15:59:36 -320.793851 0.005066 BFGS: 94 15:59:36 -320.793864 0.005048 BFGS: 95 15:59:37 -320.793870 0.005440 BFGS: 96 15:59:37 -320.793875 0.005785 BFGS: 97 15:59:37 -320.793886 0.006266 BFGS: 98 15:59:37 -320.793907 0.006811 BFGS: 99 15:59:37 -320.793942 0.007314 BFGS: 100 15:59:37 -320.793976 0.006813 BFGS: 101 15:59:37 -320.793995 0.006078 BFGS: 102 15:59:37 -320.794006 0.005483 BFGS: 103 15:59:37 -320.794018 0.005234 BFGS: 104 15:59:37 -320.794039 0.005604 BFGS: 105 15:59:37 -320.794068 0.005225 BFGS: 106 15:59:38 -320.794093 0.004559 BFGS: 107 15:59:38 -320.794106 0.004376 BFGS: 108 15:59:38 -320.794117 0.004419 BFGS: 109 15:59:38 -320.794132 0.005586 BFGS: 110 15:59:38 -320.794155 0.005909 BFGS: 111 15:59:38 -320.794177 0.005555 BFGS: 112 15:59:38 -320.794191 0.004878 BFGS: 113 15:59:38 -320.794199 0.005384 BFGS: 114 15:59:38 -320.794211 0.005695 BFGS: 115 15:59:38 -320.794237 0.005892 BFGS: 116 15:59:39 -320.794281 0.007611 BFGS: 117 15:59:39 -320.794332 0.007157 BFGS: 118 15:59:39 -320.794360 0.003642 BFGS: 119 15:59:39 -320.794365 0.001135 BFGS: 120 15:59:39 -320.794366 0.001023 BFGS: 121 15:59:39 -320.794366 0.001062 BFGS: 122 15:59:39 -320.794368 0.001368 BFGS: 123 15:59:39 -320.794371 0.001729 BFGS: 124 15:59:39 -320.794375 0.001944 BFGS: 125 15:59:39 -320.794378 0.001377 BFGS: 126 15:59:39 -320.794379 0.000578 BFGS: 127 15:59:39 -320.794379 0.000519 BFGS: 128 15:59:39 -320.794379 0.000507 BFGS: 129 15:59:40 -320.794379 0.000494 BFGS: 130 15:59:40 -320.794379 0.000466 BFGS: 131 15:59:40 -320.794380 0.000439 BFGS: 132 15:59:40 -320.794380 0.000691 BFGS: 133 15:59:40 -320.794380 0.000870 BFGS: 134 15:59:40 -320.794381 0.000729 BFGS: 135 15:59:40 -320.794381 0.000312 BFGS: 136 15:59:40 -320.794381 0.000051 BFGS: 137 15:59:40 -320.794381 0.000003 BFGS: 138 15:59:40 -320.794381 0.000001 BFGS: 139 15:59:40 -320.794381 0.000000 BFGS: 140 15:59:40 -320.794381 0.000000 BFGS: 141 15:59:40 -320.794381 0.000000 Minimization converged after 141 steps. Maximum force component: 7.3541940731613995e-09 eV/Angstrom Maximum stress component: 1.1147125815549441e-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([[7.376418999613635, -7.311518802107727e-19, 0.11783178135561444], [-1.1662722754182217e-18, 12.346354002854529, -1.3597582200179006e-17], [-3.591124711940274, -6.4858887773552025e-18, 6.3164020219592905]]) forces = [[ 1.24152082e-09 -2.92279090e-10 3.70786882e-09] [-1.24152082e-09 -2.92279090e-10 -3.70786882e-09] [-1.24152082e-09 2.92279090e-10 -3.70786882e-09] [ 1.24152082e-09 2.92279090e-10 3.70786882e-09] [ 4.88821209e-09 1.66445528e-09 -8.03412389e-10] [-4.88821209e-09 1.66445528e-09 8.03412389e-10] [-4.88821209e-09 -1.66445528e-09 8.03412389e-10] [ 4.88821209e-09 -1.66445528e-09 -8.03412389e-10] [-7.60039580e-10 -3.72865930e-09 1.08938464e-09] [ 7.60039580e-10 -3.72865930e-09 -1.08938464e-09] [ 7.60039580e-10 3.72865930e-09 -1.08938464e-09] [-7.60039580e-10 3.72865930e-09 1.08938464e-09] [ 2.21024307e-09 -3.11181012e-09 2.02977045e-12] [-2.21024307e-09 -3.11181012e-09 -2.02977045e-12] [-2.21024307e-09 3.11181012e-09 -2.02977045e-12] [ 2.21024307e-09 3.11181012e-09 2.02977045e-12] [-3.81722869e-09 -2.90373975e-12 3.17385503e-09] [ 3.81722869e-09 -2.90373975e-12 -3.17385503e-09] [ 3.81722869e-09 2.90373975e-12 -3.17385503e-09] [-3.81722869e-09 2.90373975e-12 3.17385503e-09] [ 2.65704830e-09 -1.36128418e-09 7.35419407e-09] [-2.65704830e-09 -1.36128418e-09 -7.35419407e-09] [-2.65704830e-09 1.36128418e-09 -7.35419407e-09] [ 2.65704830e-09 1.36128418e-09 7.35419407e-09] [-1.11834595e-09 -2.86644296e-09 -1.18577637e-09] [ 1.11834595e-09 -2.86644296e-09 1.18577637e-09] [ 1.11834595e-09 2.86644296e-09 1.18577637e-09] [-1.11834595e-09 2.86644296e-09 -1.18577637e-09] [ 1.19783102e-10 -2.80598971e-09 -2.13450335e-09] [-1.19783102e-10 -2.80598971e-09 2.13450335e-09] [-1.19783102e-10 2.80598971e-09 2.13450335e-09] [ 1.19783102e-10 2.80598971e-09 -2.13450335e-09] [-5.74248162e-09 2.15996559e-09 -1.93234727e-09] [ 5.74248162e-09 2.15996559e-09 1.93234727e-09] [ 5.74248162e-09 -2.15996559e-09 1.93234727e-09] [-5.74248162e-09 -2.15996559e-09 -1.93234727e-09] [ 5.27233318e-09 3.45197181e-09 -4.94763611e-09] [-5.27233318e-09 3.45197181e-09 4.94763611e-09] [-5.27233318e-09 -3.45197181e-09 4.94763611e-09] [ 5.27233318e-09 -3.45197181e-09 -4.94763611e-09] [-4.05414138e-09 -4.89880324e-11 -1.27777165e-09] [ 4.05414138e-09 -4.89880324e-11 1.27777165e-09] [ 4.05414138e-09 4.89880324e-11 1.27777165e-09] [-4.05414138e-09 4.89880324e-11 -1.27777165e-09] [-7.00709192e-10 1.38775389e-09 2.29245641e-09] [ 7.00709192e-10 1.38775389e-09 -2.29245641e-09] [ 7.00709192e-10 -1.38775389e-09 -2.29245641e-09] [-7.00709192e-10 -1.38775389e-09 2.29245641e-09]] stress = [-1.11471258e-10 -1.01840271e-10 -3.37271473e-11 -1.98733442e-30 -1.02642068e-10 1.51680687e-29] energy per atom = -6.683216274198709 =============================================== ==== 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 15:59:50 -299.460326 5.022194 BFGS: 1 15:59:50 -301.018899 1.620827 BFGS: 2 15:59:50 -301.442464 0.957936 BFGS: 3 15:59:51 -301.782159 0.860343 BFGS: 4 15:59:51 -302.243274 0.678321 BFGS: 5 15:59:51 -302.449593 0.512073 BFGS: 6 15:59:52 -302.532402 0.418789 BFGS: 7 15:59:52 -302.634642 0.461006 BFGS: 8 15:59:52 -302.697944 0.406525 BFGS: 9 15:59:52 -302.764147 0.296878 BFGS: 10 15:59:53 -302.820567 0.435038 BFGS: 11 15:59:53 -302.879599 0.447188 BFGS: 12 15:59:53 -302.939207 0.418564 BFGS: 13 15:59:53 -302.994708 0.301949 BFGS: 14 15:59:53 -303.035442 0.275495 BFGS: 15 15:59:54 -303.068646 0.279875 BFGS: 16 15:59:54 -303.095879 0.266194 BFGS: 17 15:59:54 -303.117718 0.192772 BFGS: 18 15:59:54 -303.132841 0.144709 BFGS: 19 15:59:55 -303.143385 0.169394 BFGS: 20 15:59:55 -303.152317 0.178735 BFGS: 21 15:59:55 -303.162274 0.141382 BFGS: 22 15:59:56 -303.172380 0.127888 BFGS: 23 15:59:56 -303.180856 0.126011 BFGS: 24 15:59:56 -303.187754 0.101008 BFGS: 25 15:59:56 -303.194021 0.097633 BFGS: 26 15:59:57 -303.199456 0.095078 BFGS: 27 15:59:57 -303.203925 0.105588 BFGS: 28 15:59:57 -303.208002 0.118520 BFGS: 29 15:59:57 -303.212523 0.124530 BFGS: 30 15:59:58 -303.217562 0.122160 BFGS: 31 15:59:58 -303.222166 0.113527 BFGS: 32 15:59:58 -303.225843 0.103195 BFGS: 33 15:59:58 -303.229665 0.103264 BFGS: 34 15:59:58 -303.235620 0.142874 BFGS: 35 15:59:59 -303.243767 0.181389 BFGS: 36 15:59:59 -303.251848 0.192742 BFGS: 37 15:59:59 -303.259726 0.177365 BFGS: 38 15:59:59 -303.267033 0.143551 BFGS: 39 15:59:59 -303.273581 0.119785 BFGS: 40 16:00:00 -303.279436 0.128603 BFGS: 41 16:00:00 -303.284814 0.126966 BFGS: 42 16:00:00 -303.289965 0.115762 BFGS: 43 16:00:00 -303.295094 0.109694 BFGS: 44 16:00:01 -303.300353 0.109268 BFGS: 45 16:00:01 -303.305907 0.106604 BFGS: 46 16:00:01 -303.312061 0.129409 BFGS: 47 16:00:01 -303.319159 0.152251 BFGS: 48 16:00:01 -303.327018 0.157353 BFGS: 49 16:00:01 -303.335003 0.145975 BFGS: 50 16:00:02 -303.342569 0.142906 BFGS: 51 16:00:02 -303.349432 0.136372 BFGS: 52 16:00:02 -303.355522 0.125496 BFGS: 53 16:00:02 -303.360898 0.115522 BFGS: 54 16:00:02 -303.365696 0.105063 BFGS: 55 16:00:03 -303.370083 0.096014 BFGS: 56 16:00:03 -303.374227 0.103522 BFGS: 57 16:00:03 -303.378281 0.113661 BFGS: 58 16:00:03 -303.382365 0.121339 BFGS: 59 16:00:04 -303.386559 0.126122 BFGS: 60 16:00:04 -303.390910 0.127821 BFGS: 61 16:00:04 -303.395434 0.126401 BFGS: 62 16:00:04 -303.400121 0.124374 BFGS: 63 16:00:05 -303.404945 0.129317 BFGS: 64 16:00:05 -303.409863 0.134298 BFGS: 65 16:00:05 -303.414827 0.139275 BFGS: 66 16:00:05 -303.419781 0.144197 BFGS: 67 16:00:05 -303.424675 0.149001 BFGS: 68 16:00:06 -303.429463 0.153612 BFGS: 69 16:00:06 -303.434116 0.157943 BFGS: 70 16:00:06 -303.438620 0.161896 BFGS: 71 16:00:07 -303.442986 0.165375 BFGS: 72 16:00:07 -303.447244 0.168287 BFGS: 73 16:00:07 -303.451440 0.170560 BFGS: 74 16:00:08 -303.455626 0.172148 BFGS: 75 16:00:09 -303.459852 0.173047 BFGS: 76 16:00:10 -303.464157 0.173285 BFGS: 77 16:00:11 -303.468564 0.172919 BFGS: 78 16:00:11 -303.473084 0.172021 BFGS: 79 16:00:12 -303.477714 0.170670 BFGS: 80 16:00:13 -303.482445 0.168943 BFGS: 81 16:00:14 -303.487264 0.166910 BFGS: 82 16:00:14 -303.492154 0.164632 BFGS: 83 16:00:15 -303.497099 0.162164 BFGS: 84 16:00:16 -303.502083 0.159550 BFGS: 85 16:00:16 -303.507089 0.156830 BFGS: 86 16:00:17 -303.512103 0.154035 BFGS: 87 16:00:17 -303.517111 0.151192 BFGS: 88 16:00:18 -303.522102 0.148325 BFGS: 89 16:00:19 -303.527063 0.145452 BFGS: 90 16:00:19 -303.531986 0.142589 BFGS: 91 16:00:19 -303.536863 0.139748 BFGS: 92 16:00:20 -303.541685 0.136941 BFGS: 93 16:00:20 -303.546447 0.134176 BFGS: 94 16:00:21 -303.551145 0.131866 BFGS: 95 16:00:22 -303.555774 0.129846 BFGS: 96 16:00:23 -303.560331 0.127584 BFGS: 97 16:00:24 -303.564816 0.125119 BFGS: 98 16:00:24 -303.569226 0.123204 BFGS: 99 16:00:25 -303.573563 0.122067 BFGS: 100 16:00:25 -303.577825 0.120976 BFGS: 101 16:00:26 -303.582014 0.119929 BFGS: 102 16:00:27 -303.586131 0.118922 BFGS: 103 16:00:27 -303.590179 0.117952 BFGS: 104 16:00:28 -303.594159 0.117018 BFGS: 105 16:00:29 -303.598075 0.116117 BFGS: 106 16:00:30 -303.601929 0.115245 BFGS: 107 16:00:31 -303.605724 0.114401 BFGS: 108 16:00:31 -303.609463 0.113582 BFGS: 109 16:00:32 -303.613150 0.112784 BFGS: 110 16:00:32 -303.616787 0.112006 BFGS: 111 16:00:32 -303.620377 0.111256 BFGS: 112 16:00:33 -303.623921 0.110529 BFGS: 113 16:00:33 -303.627424 0.109822 BFGS: 114 16:00:33 -303.630889 0.109134 BFGS: 115 16:00:34 -303.634319 0.108462 BFGS: 116 16:00:34 -303.637717 0.107804 BFGS: 117 16:00:34 -303.641087 0.107160 BFGS: 118 16:00:35 -303.644430 0.106528 BFGS: 119 16:00:35 -303.647749 0.105909 BFGS: 120 16:00:36 -303.651046 0.105302 BFGS: 121 16:00:36 -303.654324 0.104706 BFGS: 122 16:00:36 -303.657584 0.104123 BFGS: 123 16:00:37 -303.660830 0.103555 BFGS: 124 16:00:37 -303.664062 0.103003 BFGS: 125 16:00:37 -303.667281 0.102455 BFGS: 126 16:00:38 -303.670488 0.101907 BFGS: 127 16:00:39 -303.673685 0.101360 BFGS: 128 16:00:39 -303.676873 0.100816 BFGS: 129 16:00:39 -303.680052 0.100277 BFGS: 130 16:00:39 -303.683225 0.099745 BFGS: 131 16:00:39 -303.686391 0.099219 BFGS: 132 16:00:39 -303.689552 0.098700 BFGS: 133 16:00:39 -303.692710 0.098188 BFGS: 134 16:00:39 -303.695864 0.097684 BFGS: 135 16:00:39 -303.699015 0.097188 BFGS: 136 16:00:39 -303.702164 0.096700 BFGS: 137 16:00:40 -303.704735 0.172893 BFGS: 138 16:00:40 -303.712087 0.083094 BFGS: 139 16:00:40 -303.719294 0.095704 BFGS: 140 16:00:40 -303.727757 0.080357 BFGS: 141 16:00:40 -303.735988 0.129530 BFGS: 142 16:00:40 -303.743297 0.141677 BFGS: 143 16:00:40 -303.749694 0.115825 BFGS: 144 16:00:40 -303.756747 0.176309 BFGS: 145 16:00:41 -303.768328 0.121416 BFGS: 146 16:00:41 -303.778121 0.171668 BFGS: 147 16:00:41 -303.786518 0.144131 BFGS: 148 16:00:41 -303.792913 0.082842 BFGS: 149 16:00:41 -303.797633 0.071416 BFGS: 150 16:00:42 -303.800896 0.060176 BFGS: 151 16:00:43 -303.803687 0.073603 BFGS: 152 16:00:43 -303.806093 0.089197 BFGS: 153 16:00:44 -303.808050 0.094138 BFGS: 154 16:00:45 -303.810131 0.085607 BFGS: 155 16:00:45 -303.813383 0.087342 BFGS: 156 16:00:46 -303.816077 0.083094 BFGS: 157 16:00:46 -303.817930 0.049901 BFGS: 158 16:00:47 -303.818864 0.045563 BFGS: 159 16:00:47 -303.819600 0.039755 BFGS: 160 16:00:47 -303.820600 0.040012 BFGS: 161 16:00:48 -303.821959 0.048081 BFGS: 162 16:00:48 -303.823370 0.071391 BFGS: 163 16:00:48 -303.824763 0.078578 BFGS: 164 16:00:49 -303.826604 0.074362 BFGS: 165 16:00:49 -303.829388 0.072784 BFGS: 166 16:00:50 -303.833045 0.075816 BFGS: 167 16:00:50 -303.836726 0.078759 BFGS: 168 16:00:50 -303.840017 0.072708 BFGS: 169 16:00:51 -303.843059 0.068183 BFGS: 170 16:00:52 -303.846118 0.082453 BFGS: 171 16:00:52 -303.849115 0.071094 BFGS: 172 16:00:52 -303.851566 0.059351 BFGS: 173 16:00:53 -303.853197 0.048016 BFGS: 174 16:00:53 -303.854163 0.082575 BFGS: 175 16:00:54 -303.854424 0.088556 BFGS: 176 16:00:55 -303.855272 0.027882 BFGS: 177 16:00:55 -303.855696 0.035206 BFGS: 178 16:00:56 -303.856033 0.024716 BFGS: 179 16:00:56 -303.856264 0.022423 BFGS: 180 16:00:57 -303.856496 0.028360 BFGS: 181 16:00:57 -303.856699 0.030180 BFGS: 182 16:00:57 -303.856880 0.018441 BFGS: 183 16:00:57 -303.857023 0.016318 BFGS: 184 16:00:57 -303.857150 0.019652 BFGS: 185 16:00:57 -303.857291 0.017578 BFGS: 186 16:00:57 -303.857502 0.018926 BFGS: 187 16:00:58 -303.857841 0.032232 BFGS: 188 16:00:58 -303.858319 0.035019 BFGS: 189 16:00:58 -303.858871 0.037998 BFGS: 190 16:00:58 -303.859488 0.034090 BFGS: 191 16:00:59 -303.860301 0.037092 BFGS: 192 16:00:59 -303.861676 0.061355 BFGS: 193 16:01:00 -303.863047 0.087157 BFGS: 194 16:01:01 -303.865051 0.090331 BFGS: 195 16:01:01 -303.867471 0.115760 BFGS: 196 16:01:01 -303.870674 0.089750 BFGS: 197 16:01:01 -303.872742 0.105760 BFGS: 198 16:01:02 -303.875563 0.116630 BFGS: 199 16:01:02 -303.877971 0.118842 BFGS: 200 16:01:03 -303.880481 0.118137 BFGS: 201 16:01:03 -303.882866 0.113179 BFGS: 202 16:01:03 -303.885244 0.106567 BFGS: 203 16:01:03 -303.886990 0.098927 BFGS: 204 16:01:04 -303.888563 0.098378 BFGS: 205 16:01:04 -303.889222 0.085379 BFGS: 206 16:01:04 -303.884806 0.519572 BFGS: 207 16:01:05 -303.889855 0.119845 BFGS: 208 16:01:05 -303.890328 0.077274 BFGS: 209 16:01:05 -303.891066 0.077574 BFGS: 210 16:01:06 -303.895126 0.079143 BFGS: 211 16:01:06 -303.898530 0.077957 BFGS: 212 16:01:06 -303.900538 0.170145 BFGS: 213 16:01:07 -303.884126 1.129465 BFGS: 214 16:01:07 -303.902202 0.101027 BFGS: 215 16:01:08 -303.902814 0.096181 BFGS: 216 16:01:08 -303.901230 0.409066 BFGS: 217 16:01:08 -303.903972 0.095492 BFGS: 218 16:01:08 -303.904461 0.039249 BFGS: 219 16:01:08 -303.905268 0.095061 BFGS: 220 16:01:08 -303.905461 0.302503 BFGS: 221 16:01:08 -303.906128 0.053350 BFGS: 222 16:01:09 -303.906548 0.031204 BFGS: 223 16:01:09 -303.907090 0.212462 BFGS: 224 16:01:09 -303.907594 0.101599 BFGS: 225 16:01:09 -303.908085 0.043512 BFGS: 226 16:01:09 -303.908752 0.035333 BFGS: 227 16:01:10 -303.910170 0.047455 BFGS: 228 16:01:10 -303.911932 0.084693 BFGS: 229 16:01:10 -303.914776 0.051068 BFGS: 230 16:01:11 -303.917212 0.044007 BFGS: 231 16:01:11 -303.919787 0.038671 BFGS: 232 16:01:11 -303.921380 0.061274 BFGS: 233 16:01:12 -303.922358 0.063818 BFGS: 234 16:01:12 -303.922643 0.078437 BFGS: 235 16:01:13 -303.922877 0.076640 BFGS: 236 16:01:13 -303.923214 0.030510 BFGS: 237 16:01:14 -303.923571 0.030552 BFGS: 238 16:01:14 -303.924140 0.045769 BFGS: 239 16:01:14 -303.924610 0.061409 BFGS: 240 16:01:15 -303.925005 0.037264 BFGS: 241 16:01:15 -303.925210 0.037799 BFGS: 242 16:01:16 -303.925331 0.038063 BFGS: 243 16:01:17 -303.925515 0.037217 BFGS: 244 16:01:17 -303.925885 0.067848 BFGS: 245 16:01:18 -303.926661 0.033093 BFGS: 246 16:01:18 -303.928075 0.049788 BFGS: 247 16:01:19 -303.929720 0.047192 BFGS: 248 16:01:19 -303.931547 0.050126 BFGS: 249 16:01:20 -303.933406 0.050763 BFGS: 250 16:01:20 -303.935278 0.050142 BFGS: 251 16:01:20 -303.936947 0.064513 BFGS: 252 16:01:21 -303.938502 0.046177 BFGS: 253 16:01:21 -303.939706 0.067640 BFGS: 254 16:01:21 -303.940649 0.066635 BFGS: 255 16:01:22 -303.941239 0.067224 BFGS: 256 16:01:22 -303.941519 0.068800 BFGS: 257 16:01:22 -303.941766 0.070668 BFGS: 258 16:01:23 -303.942155 0.073638 BFGS: 259 16:01:23 -303.942560 0.075831 BFGS: 260 16:01:24 -303.942966 0.077878 BFGS: 261 16:01:25 -303.943226 0.076841 BFGS: 262 16:01:25 -303.943549 0.074813 BFGS: 263 16:01:25 -303.943917 0.072702 BFGS: 264 16:01:26 -303.944587 0.068502 BFGS: 265 16:01:26 -303.924293 1.261703 BFGS: 266 16:01:26 -303.943475 0.371680 BFGS: 267 16:01:27 -303.945030 0.213215 BFGS: 268 16:01:27 -303.931473 1.734577 BFGS: 269 16:01:27 -303.946047 0.081317 BFGS: 270 16:01:27 -303.946652 0.065468 BFGS: 271 16:01:27 -303.946856 0.065908 BFGS: 272 16:01:27 -303.946927 0.033640 BFGS: 273 16:01:28 -303.946993 0.015543 BFGS: 274 16:01:28 -303.947015 0.013525 BFGS: 275 16:01:28 -303.947028 0.013662 BFGS: 276 16:01:28 -303.947048 0.018028 BFGS: 277 16:01:28 -303.947098 0.022246 BFGS: 278 16:01:28 -303.947206 0.027737 BFGS: 279 16:01:28 -303.942770 0.928321 BFGS: 280 16:01:28 -303.947291 0.021663 BFGS: 281 16:01:28 -303.947330 0.016242 BFGS: 282 16:01:29 -303.947405 0.011001 BFGS: 283 16:01:29 -303.947430 0.012407 BFGS: 284 16:01:29 -303.946659 0.397687 BFGS: 285 16:01:29 -303.947467 0.010030 BFGS: 286 16:01:29 -303.947494 0.009031 BFGS: 287 16:01:29 -303.946423 0.489338 BFGS: 288 16:01:29 -303.947549 0.020826 BFGS: 289 16:01:29 -303.947568 0.044578 BFGS: 290 16:01:29 -303.947627 0.089268 BFGS: 291 16:01:29 -303.947738 0.129037 BFGS: 292 16:01:29 -303.947933 0.139746 BFGS: 293 16:01:29 -303.948108 0.103560 BFGS: 294 16:01:29 -303.948229 0.023525 BFGS: 295 16:01:30 -303.948270 0.021982 BFGS: 296 16:01:30 -303.948310 0.009945 BFGS: 297 16:01:30 -303.948324 0.009952 BFGS: 298 16:01:30 -303.948394 0.012799 BFGS: 299 16:01:30 -303.948534 0.023416 BFGS: 300 16:01:30 -303.948876 0.042075 BFGS: 301 16:01:30 -303.949327 0.057649 BFGS: 302 16:01:30 -303.949799 0.066711 BFGS: 303 16:01:30 -303.950303 0.074537 BFGS: 304 16:01:30 -303.950838 0.082846 BFGS: 305 16:01:30 -303.951400 0.090784 BFGS: 306 16:01:31 -303.951986 0.098514 BFGS: 307 16:01:31 -303.952594 0.106126 BFGS: 308 16:01:31 -303.953222 0.113622 BFGS: 309 16:01:31 -303.953867 0.120949 BFGS: 310 16:01:31 -303.954529 0.127300 BFGS: 311 16:01:31 -303.955200 0.127947 BFGS: 312 16:01:31 -303.955847 0.128233 BFGS: 313 16:01:31 -303.956492 0.128265 BFGS: 314 16:01:31 -303.957139 0.128060 BFGS: 315 16:01:32 -303.957784 0.127640 BFGS: 316 16:01:32 -303.957831 0.253431 BFGS: 317 16:01:32 -303.959345 0.166539 BFGS: 318 16:01:32 -303.960270 0.159745 BFGS: 319 16:01:32 -303.961157 0.131666 BFGS: 320 16:01:32 -303.961894 0.114650 BFGS: 321 16:01:32 -303.962539 0.098002 BFGS: 322 16:01:32 -303.963085 0.085738 BFGS: 323 16:01:32 -303.963530 0.076620 BFGS: 324 16:01:32 -303.963856 0.067794 BFGS: 325 16:01:32 -303.963976 0.056825 BFGS: 326 16:01:32 -303.964044 0.049454 BFGS: 327 16:01:32 -303.964093 0.045602 BFGS: 328 16:01:32 -303.964127 0.045234 BFGS: 329 16:01:32 -303.964184 0.046023 BFGS: 330 16:01:33 -303.964090 0.099346 BFGS: 331 16:01:33 -303.964260 0.049058 BFGS: 332 16:01:33 -303.964308 0.048917 BFGS: 333 16:01:33 -303.963205 0.363034 BFGS: 334 16:01:33 -303.964406 0.051050 BFGS: 335 16:01:33 -303.964446 0.029523 BFGS: 336 16:01:33 -303.964461 0.030681 BFGS: 337 16:01:33 -303.964478 0.036161 BFGS: 338 16:01:34 -303.964602 0.049050 BFGS: 339 16:01:34 -303.964740 0.047895 BFGS: 340 16:01:34 -303.964902 0.043014 BFGS: 341 16:01:34 -303.965090 0.041700 BFGS: 342 16:01:34 -303.965302 0.043018 BFGS: 343 16:01:34 -303.965537 0.043855 BFGS: 344 16:01:34 -303.965793 0.051332 BFGS: 345 16:01:34 -303.966075 0.053568 BFGS: 346 16:01:34 -303.966377 0.056803 BFGS: 347 16:01:34 -303.966700 0.060328 BFGS: 348 16:01:34 -303.967041 0.064900 BFGS: 349 16:01:34 -303.967403 0.068744 BFGS: 350 16:01:34 -303.967776 0.074161 BFGS: 351 16:01:34 -303.968173 0.075783 BFGS: 352 16:01:35 -303.968559 0.076581 BFGS: 353 16:01:35 -303.968940 0.076308 BFGS: 354 16:01:35 -303.969302 0.076131 BFGS: 355 16:01:35 -303.969649 0.075763 BFGS: 356 16:01:35 -303.969971 0.075547 BFGS: 357 16:01:35 -303.955840 1.304088 BFGS: 358 16:01:35 -303.970272 0.151023 BFGS: 359 16:01:35 -303.969682 0.085920 BFGS: 360 16:01:35 -303.970474 0.065406 BFGS: 361 16:01:35 -303.970452 0.179084 BFGS: 362 16:01:35 -303.970718 0.066391 BFGS: 363 16:01:35 -303.970804 0.053326 BFGS: 364 16:01:36 -303.970905 0.089380 BFGS: 365 16:01:36 -303.970867 0.175623 BFGS: 366 16:01:37 -303.970807 0.186681 BFGS: 367 16:01:37 -303.971041 0.065845 BFGS: 368 16:01:37 -303.971130 0.068141 BFGS: 369 16:01:37 -303.970590 0.306127 BFGS: 370 16:01:37 -303.971192 0.068735 BFGS: 371 16:01:38 -303.971238 0.069047 BFGS: 372 16:01:38 -303.948513 2.115000 BFGS: 373 16:01:38 -303.971282 0.068897 BFGS: 374 16:01:38 -303.971317 0.037306 BFGS: 375 16:01:39 -303.971325 0.027389 BFGS: 376 16:01:39 -303.971334 0.006606 BFGS: 377 16:01:39 -303.971340 0.009097 BFGS: 378 16:01:40 -303.971344 0.007593 BFGS: 379 16:01:40 -303.971345 0.005087 BFGS: 380 16:01:40 -303.971345 0.003733 BFGS: 381 16:01:40 -303.971346 0.010595 BFGS: 382 16:01:41 -303.971346 0.003580 BFGS: 383 16:01:41 -303.971346 0.003511 BFGS: 384 16:01:42 -303.971198 0.168562 BFGS: 385 16:01:43 -303.971346 0.003459 BFGS: 386 16:01:43 -303.971347 0.003414 BFGS: 387 16:01:44 -303.971330 0.054499 BFGS: 388 16:01:45 -303.971347 0.002718 BFGS: 389 16:01:45 -303.971347 0.000208 BFGS: 390 16:01:45 -303.971347 0.000117 BFGS: 391 16:01:46 -303.971347 0.000008 BFGS: 392 16:01:46 -303.971347 0.000004 BFGS: 393 16:01:46 -303.971347 0.000000 BFGS: 394 16:01:47 -303.971347 0.000000 BFGS: 395 16:01:47 -303.971347 0.000000 BFGS: 396 16:01:47 -303.971347 0.000000 BFGS: 397 16:01:48 -303.971347 0.000000 BFGS: 398 16:01:48 -303.971347 0.000000 Minimization converged after 398 steps. Maximum force component: 7.601993674312411e-09 eV/Angstrom Maximum stress component: 5.5091703391997475e-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([[6.578564615336895, -1.3433078639941435e-18, 0.07471695711224043], [-1.8611575045092172e-18, 14.02524217378272, -6.953243632682816e-18], [-8.92100137278161, -1.743367075735315e-18, 6.8044012958209]]) forces = [[-4.30885535e-09 -1.97588724e-09 -5.29806522e-10] [ 4.30885535e-09 -1.97588724e-09 5.29806522e-10] [ 4.30885535e-09 1.97588724e-09 5.29806522e-10] [-4.30885535e-09 1.97588724e-09 -5.29806522e-10] [ 6.16336019e-10 -1.14995764e-09 8.25400613e-10] [-6.16336019e-10 -1.14995764e-09 -8.25400613e-10] [-6.16336019e-10 1.14995764e-09 -8.25400613e-10] [ 6.16336019e-10 1.14995764e-09 8.25400613e-10] [-3.86271235e-09 -1.67964134e-09 -4.47006675e-10] [ 3.86271235e-09 -1.67964134e-09 4.47006675e-10] [ 3.86271235e-09 1.67964134e-09 4.47006675e-10] [-3.86271235e-09 1.67964134e-09 -4.47006675e-10] [-3.85696065e-10 4.76979126e-10 -9.23644106e-10] [ 3.85696065e-10 4.76979126e-10 9.23644106e-10] [ 3.85696065e-10 -4.76979126e-10 9.23644106e-10] [-3.85696065e-10 -4.76979126e-10 -9.23644106e-10] [ 2.02891502e-09 5.14516389e-09 -4.06710815e-09] [-2.02891502e-09 5.14516389e-09 4.06710815e-09] [-2.02891502e-09 -5.14516389e-09 4.06710815e-09] [ 2.02891502e-09 -5.14516389e-09 -4.06710815e-09] [ 2.32468056e-10 -9.35883450e-10 -5.16480643e-10] [-2.32468056e-10 -9.35883450e-10 5.16480643e-10] [-2.32468056e-10 9.35883450e-10 5.16480643e-10] [ 2.32468056e-10 9.35883450e-10 -5.16480643e-10] [ 7.60199367e-09 3.45253251e-09 4.67171269e-10] [-7.60199367e-09 3.45253251e-09 -4.67171269e-10] [-7.60199367e-09 -3.45253251e-09 -4.67171269e-10] [ 7.60199367e-09 -3.45253251e-09 4.67171269e-10] [ 1.72637477e-09 -9.71261970e-10 -1.05028884e-09] [-1.72637477e-09 -9.71261970e-10 1.05028884e-09] [-1.72637477e-09 9.71261970e-10 1.05028884e-09] [ 1.72637477e-09 9.71261970e-10 -1.05028884e-09] [ 4.15245725e-09 6.91397925e-10 3.06589153e-09] [-4.15245725e-09 6.91397925e-10 -3.06589153e-09] [-4.15245725e-09 -6.91397925e-10 -3.06589153e-09] [ 4.15245725e-09 -6.91397925e-10 3.06589153e-09] [-1.61509583e-09 -1.72871126e-09 1.84409275e-09] [ 1.61509583e-09 -1.72871126e-09 -1.84409275e-09] [ 1.61509583e-09 1.72871126e-09 -1.84409275e-09] [-1.61509583e-09 1.72871126e-09 1.84409275e-09] [ 2.13009085e-10 -1.13224388e-09 -1.41854991e-09] [-2.13009085e-10 -1.13224388e-09 1.41854991e-09] [-2.13009085e-10 1.13224388e-09 1.41854991e-09] [ 2.13009085e-10 1.13224388e-09 -1.41854991e-09] [-4.78956443e-09 -1.38439366e-09 3.05121552e-09] [ 4.78956443e-09 -1.38439366e-09 -3.05121552e-09] [ 4.78956443e-09 1.38439366e-09 -3.05121552e-09] [-4.78956443e-09 1.38439366e-09 3.05121552e-09]] stress = [-1.42453719e-11 -5.50917034e-11 -4.08208353e-12 1.12137154e-29 -3.72153682e-11 1.91474561e-29] energy per atom = -6.332736390476959 =============================================== 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