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 16:43:08 -319.778814 1.2059 BFGS: 1 16:43:09 -319.969010 0.7344 BFGS: 2 16:43:09 -320.123207 0.5256 BFGS: 3 16:43:10 -320.187545 0.4380 BFGS: 4 16:43:10 -320.227315 0.3576 BFGS: 5 16:43:10 -320.263023 0.3164 BFGS: 6 16:43:11 -320.310966 0.3089 BFGS: 7 16:43:12 -320.342448 0.2264 BFGS: 8 16:43:13 -320.361540 0.1948 BFGS: 9 16:43:13 -320.377845 0.1787 BFGS: 10 16:43:14 -320.395084 0.1760 BFGS: 11 16:43:15 -320.408993 0.1809 BFGS: 12 16:43:15 -320.418319 0.1821 BFGS: 13 16:43:16 -320.427074 0.1836 BFGS: 14 16:43:17 -320.441204 0.2420 BFGS: 15 16:43:17 -320.458927 0.2881 BFGS: 16 16:43:17 -320.476195 0.2609 BFGS: 17 16:43:18 -320.492203 0.1718 BFGS: 18 16:43:19 -320.506502 0.1699 BFGS: 19 16:43:19 -320.517884 0.1589 BFGS: 20 16:43:21 -320.531412 0.1599 BFGS: 21 16:43:22 -320.541367 0.1439 BFGS: 22 16:43:23 -320.547598 0.0886 BFGS: 23 16:43:24 -320.551854 0.1111 BFGS: 24 16:43:26 -320.556619 0.1067 BFGS: 25 16:43:27 -320.562191 0.0998 BFGS: 26 16:43:27 -320.566723 0.0966 BFGS: 27 16:43:27 -320.570555 0.0968 BFGS: 28 16:43:29 -320.575385 0.1097 BFGS: 29 16:43:29 -320.582767 0.1558 BFGS: 30 16:43:30 -320.591423 0.1664 BFGS: 31 16:43:32 -320.599378 0.1069 BFGS: 32 16:43:33 -320.606516 0.1271 BFGS: 33 16:43:34 -320.615774 0.1650 BFGS: 34 16:43:35 -320.634689 0.3045 BFGS: 35 16:43:36 -320.656269 0.3628 BFGS: 36 16:43:36 -320.676806 0.3495 BFGS: 37 16:43:37 -320.696363 0.2688 BFGS: 38 16:43:38 -320.710991 0.1172 BFGS: 39 16:43:38 -320.715012 0.0949 BFGS: 40 16:43:40 -320.717026 0.0980 BFGS: 41 16:43:41 -320.720885 0.1247 BFGS: 42 16:43:41 -320.727554 0.1374 BFGS: 43 16:43:42 -320.738959 0.1184 BFGS: 44 16:43:43 -320.744822 0.0856 BFGS: 45 16:43:45 -320.749457 0.0783 BFGS: 46 16:43:46 -320.752283 0.0700 BFGS: 47 16:43:46 -320.754869 0.0703 BFGS: 48 16:43:47 -320.756990 0.0720 BFGS: 49 16:43:48 -320.758834 0.0636 BFGS: 50 16:43:50 -320.760469 0.0608 BFGS: 51 16:43:51 -320.762039 0.0614 BFGS: 52 16:43:52 -320.763419 0.0598 BFGS: 53 16:43:55 -320.764505 0.0554 BFGS: 54 16:43:56 -320.765364 0.0508 BFGS: 55 16:43:57 -320.766181 0.0460 BFGS: 56 16:43:59 -320.767056 0.0454 BFGS: 57 16:44:00 -320.767892 0.0414 BFGS: 58 16:44:01 -320.768548 0.0422 BFGS: 59 16:44:03 -320.769102 0.0428 BFGS: 60 16:44:03 -320.769770 0.0429 BFGS: 61 16:44:04 -320.770724 0.0466 BFGS: 62 16:44:04 -320.771922 0.0460 BFGS: 63 16:44:05 -320.773135 0.0519 BFGS: 64 16:44:06 -320.774290 0.0593 BFGS: 65 16:44:08 -320.775612 0.0639 BFGS: 66 16:44:10 -320.777317 0.0618 BFGS: 67 16:44:12 -320.779299 0.0495 BFGS: 68 16:44:13 -320.781236 0.0530 BFGS: 69 16:44:14 -320.783005 0.0593 BFGS: 70 16:44:14 -320.784705 0.0646 BFGS: 71 16:44:15 -320.786256 0.0499 BFGS: 72 16:44:16 -320.787406 0.0574 BFGS: 73 16:44:17 -320.788225 0.0585 BFGS: 74 16:44:18 -320.789051 0.0508 BFGS: 75 16:44:19 -320.790100 0.0423 BFGS: 76 16:44:20 -320.791139 0.0386 BFGS: 77 16:44:21 -320.791791 0.0302 BFGS: 78 16:44:21 -320.792107 0.0247 BFGS: 79 16:44:22 -320.792347 0.0211 BFGS: 80 16:44:23 -320.792638 0.0229 BFGS: 81 16:44:24 -320.792941 0.0183 BFGS: 82 16:44:24 -320.793185 0.0182 BFGS: 83 16:44:26 -320.793350 0.0175 BFGS: 84 16:44:26 -320.793476 0.0145 BFGS: 85 16:44:26 -320.793586 0.0120 BFGS: 86 16:44:27 -320.793674 0.0100 BFGS: 87 16:44:29 -320.793733 0.0081 BFGS: 88 16:44:30 -320.793763 0.0078 BFGS: 89 16:44:30 -320.793777 0.0072 BFGS: 90 16:44:31 -320.793787 0.0067 BFGS: 91 16:44:31 -320.793803 0.0059 BFGS: 92 16:44:32 -320.793827 0.0056 BFGS: 93 16:44:32 -320.793851 0.0051 BFGS: 94 16:44:32 -320.793864 0.0050 BFGS: 95 16:44:32 -320.793870 0.0054 BFGS: 96 16:44:33 -320.793875 0.0058 BFGS: 97 16:44:33 -320.793886 0.0063 BFGS: 98 16:44:33 -320.793907 0.0068 BFGS: 99 16:44:33 -320.793942 0.0073 BFGS: 100 16:44:34 -320.793976 0.0068 BFGS: 101 16:44:34 -320.793995 0.0061 BFGS: 102 16:44:35 -320.794006 0.0055 BFGS: 103 16:44:35 -320.794018 0.0052 BFGS: 104 16:44:36 -320.794039 0.0056 BFGS: 105 16:44:36 -320.794068 0.0052 BFGS: 106 16:44:38 -320.794093 0.0046 BFGS: 107 16:44:38 -320.794106 0.0044 BFGS: 108 16:44:39 -320.794117 0.0044 BFGS: 109 16:44:39 -320.794132 0.0056 BFGS: 110 16:44:39 -320.794155 0.0059 BFGS: 111 16:44:41 -320.794177 0.0056 BFGS: 112 16:44:42 -320.794191 0.0049 BFGS: 113 16:44:42 -320.794199 0.0054 BFGS: 114 16:44:43 -320.794211 0.0057 BFGS: 115 16:44:44 -320.794237 0.0059 BFGS: 116 16:44:44 -320.794281 0.0076 BFGS: 117 16:44:45 -320.794332 0.0072 BFGS: 118 16:44:45 -320.794360 0.0036 BFGS: 119 16:44:46 -320.794365 0.0011 BFGS: 120 16:44:47 -320.794366 0.0010 BFGS: 121 16:44:47 -320.794366 0.0011 BFGS: 122 16:44:47 -320.794368 0.0014 BFGS: 123 16:44:48 -320.794371 0.0017 BFGS: 124 16:44:48 -320.794375 0.0019 BFGS: 125 16:44:49 -320.794378 0.0014 BFGS: 126 16:44:50 -320.794379 0.0006 BFGS: 127 16:44:50 -320.794379 0.0005 BFGS: 128 16:44:50 -320.794379 0.0005 BFGS: 129 16:44:51 -320.794379 0.0005 BFGS: 130 16:44:51 -320.794379 0.0005 BFGS: 131 16:44:52 -320.794380 0.0004 BFGS: 132 16:44:52 -320.794380 0.0007 BFGS: 133 16:44:52 -320.794380 0.0009 BFGS: 134 16:44:52 -320.794381 0.0007 BFGS: 135 16:44:53 -320.794381 0.0003 BFGS: 136 16:44:53 -320.794381 0.0001 BFGS: 137 16:44:53 -320.794381 0.0000 BFGS: 138 16:44:54 -320.794381 0.0000 BFGS: 139 16:44:54 -320.794381 0.0000 BFGS: 140 16:44:54 -320.794381 0.0000 BFGS: 141 16:44:55 -320.794381 0.0000 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 16:45:16 -299.460326 5.0222 BFGS: 1 16:45:16 -301.018899 1.6208 BFGS: 2 16:45:17 -301.442464 0.9579 BFGS: 3 16:45:17 -301.782159 0.8603 BFGS: 4 16:45:17 -302.243274 0.6783 BFGS: 5 16:45:17 -302.449593 0.5121 BFGS: 6 16:45:17 -302.532402 0.4188 BFGS: 7 16:45:18 -302.634642 0.4610 BFGS: 8 16:45:18 -302.697944 0.4065 BFGS: 9 16:45:19 -302.764147 0.2969 BFGS: 10 16:45:19 -302.820567 0.4350 BFGS: 11 16:45:19 -302.879599 0.4472 BFGS: 12 16:45:19 -302.939207 0.4186 BFGS: 13 16:45:19 -302.994708 0.3019 BFGS: 14 16:45:20 -303.035442 0.2755 BFGS: 15 16:45:21 -303.068646 0.2799 BFGS: 16 16:45:21 -303.095879 0.2662 BFGS: 17 16:45:22 -303.117718 0.1928 BFGS: 18 16:45:23 -303.132841 0.1447 BFGS: 19 16:45:23 -303.143385 0.1694 BFGS: 20 16:45:23 -303.152317 0.1787 BFGS: 21 16:45:23 -303.162274 0.1414 BFGS: 22 16:45:24 -303.172380 0.1279 BFGS: 23 16:45:24 -303.180856 0.1260 BFGS: 24 16:45:24 -303.187754 0.1010 BFGS: 25 16:45:25 -303.194021 0.0976 BFGS: 26 16:45:25 -303.199456 0.0951 BFGS: 27 16:45:25 -303.203925 0.1056 BFGS: 28 16:45:25 -303.208002 0.1185 BFGS: 29 16:45:25 -303.212523 0.1245 BFGS: 30 16:45:26 -303.217562 0.1222 BFGS: 31 16:45:27 -303.222166 0.1135 BFGS: 32 16:45:27 -303.225843 0.1032 BFGS: 33 16:45:28 -303.229665 0.1033 BFGS: 34 16:45:28 -303.235620 0.1429 BFGS: 35 16:45:28 -303.243767 0.1814 BFGS: 36 16:45:29 -303.251848 0.1927 BFGS: 37 16:45:30 -303.259726 0.1774 BFGS: 38 16:45:31 -303.267033 0.1436 BFGS: 39 16:45:31 -303.273581 0.1198 BFGS: 40 16:45:33 -303.279436 0.1286 BFGS: 41 16:45:33 -303.284814 0.1270 BFGS: 42 16:45:33 -303.289965 0.1158 BFGS: 43 16:45:33 -303.295094 0.1097 BFGS: 44 16:45:34 -303.300353 0.1093 BFGS: 45 16:45:35 -303.305907 0.1066 BFGS: 46 16:45:35 -303.312061 0.1294 BFGS: 47 16:45:35 -303.319159 0.1523 BFGS: 48 16:45:36 -303.327018 0.1574 BFGS: 49 16:45:36 -303.335003 0.1460 BFGS: 50 16:45:37 -303.342569 0.1429 BFGS: 51 16:45:37 -303.349432 0.1364 BFGS: 52 16:45:37 -303.355522 0.1255 BFGS: 53 16:45:38 -303.360898 0.1155 BFGS: 54 16:45:39 -303.365696 0.1051 BFGS: 55 16:45:40 -303.370083 0.0960 BFGS: 56 16:45:40 -303.374227 0.1035 BFGS: 57 16:45:40 -303.378281 0.1137 BFGS: 58 16:45:40 -303.382365 0.1213 BFGS: 59 16:45:42 -303.386559 0.1261 BFGS: 60 16:45:42 -303.390910 0.1278 BFGS: 61 16:45:42 -303.395434 0.1264 BFGS: 62 16:45:43 -303.400121 0.1244 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0.1417 BFGS: 143 16:46:17 -303.749694 0.1158 BFGS: 144 16:46:18 -303.756747 0.1763 BFGS: 145 16:46:18 -303.768328 0.1214 BFGS: 146 16:46:19 -303.778121 0.1717 BFGS: 147 16:46:19 -303.786518 0.1441 BFGS: 148 16:46:20 -303.792913 0.0828 BFGS: 149 16:46:20 -303.797633 0.0714 BFGS: 150 16:46:21 -303.800896 0.0602 BFGS: 151 16:46:21 -303.803687 0.0736 BFGS: 152 16:46:21 -303.806093 0.0892 BFGS: 153 16:46:21 -303.808050 0.0941 BFGS: 154 16:46:22 -303.810131 0.0856 BFGS: 155 16:46:22 -303.813383 0.0873 BFGS: 156 16:46:22 -303.816077 0.0831 BFGS: 157 16:46:23 -303.817930 0.0499 BFGS: 158 16:46:23 -303.818864 0.0456 BFGS: 159 16:46:23 -303.819600 0.0398 BFGS: 160 16:46:24 -303.820600 0.0400 BFGS: 161 16:46:24 -303.821959 0.0481 BFGS: 162 16:46:24 -303.823370 0.0714 BFGS: 163 16:46:25 -303.824763 0.0786 BFGS: 164 16:46:25 -303.826604 0.0744 BFGS: 165 16:46:26 -303.829388 0.0728 BFGS: 166 16:46:27 -303.833045 0.0758 BFGS: 167 16:46:27 -303.836726 0.0788 BFGS: 168 16:46:27 -303.840017 0.0727 BFGS: 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0.0534 BFGS: 222 16:46:46 -303.906548 0.0312 BFGS: 223 16:46:46 -303.907090 0.2125 BFGS: 224 16:46:47 -303.907594 0.1016 BFGS: 225 16:46:47 -303.908085 0.0435 BFGS: 226 16:46:48 -303.908752 0.0353 BFGS: 227 16:46:48 -303.910170 0.0475 BFGS: 228 16:46:48 -303.911932 0.0847 BFGS: 229 16:46:48 -303.914776 0.0511 BFGS: 230 16:46:49 -303.917212 0.0440 BFGS: 231 16:46:49 -303.919787 0.0387 BFGS: 232 16:46:49 -303.921380 0.0613 BFGS: 233 16:46:50 -303.922358 0.0638 BFGS: 234 16:46:50 -303.922643 0.0784 BFGS: 235 16:46:51 -303.922877 0.0766 BFGS: 236 16:46:51 -303.923214 0.0305 BFGS: 237 16:46:51 -303.923571 0.0306 BFGS: 238 16:46:52 -303.924140 0.0458 BFGS: 239 16:46:52 -303.924610 0.0614 BFGS: 240 16:46:52 -303.925005 0.0373 BFGS: 241 16:46:52 -303.925210 0.0378 BFGS: 242 16:46:52 -303.925331 0.0381 BFGS: 243 16:46:53 -303.925515 0.0372 BFGS: 244 16:46:53 -303.925885 0.0678 BFGS: 245 16:46:53 -303.926661 0.0331 BFGS: 246 16:46:53 -303.928075 0.0498 BFGS: 247 16:46:53 -303.929720 0.0472 BFGS: 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0.0421 BFGS: 301 16:47:04 -303.949327 0.0577 BFGS: 302 16:47:04 -303.949799 0.0667 BFGS: 303 16:47:04 -303.950303 0.0745 BFGS: 304 16:47:04 -303.950838 0.0828 BFGS: 305 16:47:04 -303.951399 0.0908 BFGS: 306 16:47:04 -303.951986 0.0985 BFGS: 307 16:47:04 -303.952594 0.1061 BFGS: 308 16:47:04 -303.953222 0.1136 BFGS: 309 16:47:05 -303.953867 0.1209 BFGS: 310 16:47:05 -303.954529 0.1273 BFGS: 311 16:47:05 -303.955200 0.1280 BFGS: 312 16:47:05 -303.955846 0.1282 BFGS: 313 16:47:05 -303.956492 0.1283 BFGS: 314 16:47:05 -303.957138 0.1281 BFGS: 315 16:47:06 -303.957784 0.1276 BFGS: 316 16:47:06 -303.957830 0.2537 BFGS: 317 16:47:06 -303.959344 0.1667 BFGS: 318 16:47:06 -303.960269 0.1598 BFGS: 319 16:47:07 -303.961156 0.1318 BFGS: 320 16:47:07 -303.961894 0.1147 BFGS: 321 16:47:07 -303.962539 0.0980 BFGS: 322 16:47:07 -303.963084 0.0858 BFGS: 323 16:47:08 -303.963530 0.0766 BFGS: 324 16:47:08 -303.963856 0.0678 BFGS: 325 16:47:08 -303.963976 0.0568 BFGS: 326 16:47:08 -303.964044 0.0495 BFGS: 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0.0045 BFGS: 380 16:47:21 -303.971340 0.0045 BFGS: 381 16:47:21 -303.971343 0.0118 BFGS: 382 16:47:22 -303.971342 0.0042 BFGS: 383 16:47:22 -303.971343 0.0041 BFGS: 384 16:47:22 -303.970908 0.2942 BFGS: 385 16:47:23 -303.971344 0.0039 BFGS: 386 16:47:24 -303.971344 0.0038 BFGS: 387 16:47:24 -303.971345 0.0042 BFGS: 388 16:47:24 -303.971345 0.0045 BFGS: 389 16:47:24 -303.971294 0.0987 BFGS: 390 16:47:24 -303.971346 0.0041 BFGS: 391 16:47:25 -303.971346 0.0039 BFGS: 392 16:47:25 -303.971346 0.0098 BFGS: 393 16:47:25 -303.971346 0.0035 BFGS: 394 16:47:25 -303.971347 0.0034 BFGS: 395 16:47:25 -303.971333 0.0511 BFGS: 396 16:47:25 -303.971347 0.0008 BFGS: 397 16:47:25 -303.971347 0.0001 BFGS: 398 16:47:25 -303.971347 0.0001 BFGS: 399 16:47:26 -303.971347 0.0001 BFGS: 400 16:47:26 -303.971347 0.0000 BFGS: 401 16:47:26 -303.971347 0.0000 BFGS: 402 16:47:27 -303.971347 0.0000 BFGS: 403 16:47:27 -303.971347 0.0000 BFGS: 404 16:47:28 -303.971347 0.0000 BFGS: 405 16:47:28 -303.971347 0.0000 BFGS: 406 16:47:29 -303.971347 0.0000 BFGS: 407 16:47:29 -303.971347 0.0000 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