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 14:40:15 -313.818139 2.7592 BFGS: 1 14:40:15 -310.551289 12.1878 BFGS: 2 14:40:15 -314.699765 2.1060 BFGS: 3 14:40:16 -314.702767 6.4203 BFGS: 4 14:40:16 -315.359958 2.1821 BFGS: 5 14:40:17 -315.317080 7.5164 BFGS: 6 14:40:18 -315.525833 1.7123 BFGS: 7 14:40:18 -315.556464 1.0541 BFGS: 8 14:40:19 -315.600460 2.0163 BFGS: 9 14:40:19 -315.632007 0.9488 BFGS: 10 14:40:20 -315.703994 0.4662 BFGS: 11 14:40:20 -315.720086 0.3989 BFGS: 12 14:40:21 -315.732773 0.1759 BFGS: 13 14:40:21 -315.739358 0.2010 BFGS: 14 14:40:22 -315.749873 0.2945 BFGS: 15 14:40:22 -315.762965 0.2891 BFGS: 16 14:40:23 -315.779114 0.1895 BFGS: 17 14:40:23 -315.793643 0.2294 BFGS: 18 14:40:24 -315.803751 0.1652 BFGS: 19 14:40:24 -315.809676 0.0882 BFGS: 20 14:40:25 -315.814914 0.0918 BFGS: 21 14:40:25 -315.825870 0.2438 BFGS: 22 14:40:26 -315.827223 0.1632 BFGS: 23 14:40:27 -315.828360 0.0636 BFGS: 24 14:40:27 -315.831649 0.0599 BFGS: 25 14:40:28 -315.836522 0.0937 BFGS: 26 14:40:28 -315.840172 0.0960 BFGS: 27 14:40:29 -315.843429 0.0648 BFGS: 28 14:40:29 -315.844579 0.0682 BFGS: 29 14:40:30 -315.845123 0.0693 BFGS: 30 14:40:30 -315.845870 0.0683 BFGS: 31 14:40:31 -315.847284 0.0643 BFGS: 32 14:40:31 -315.848945 0.0602 BFGS: 33 14:40:31 -315.850190 0.0573 BFGS: 34 14:40:32 -315.851097 0.0555 BFGS: 35 14:40:33 -315.852124 0.0557 BFGS: 36 14:40:33 -315.853083 0.0803 BFGS: 37 14:40:34 -315.853561 0.0790 BFGS: 38 14:40:34 -315.853475 0.0653 BFGS: 39 14:40:35 -315.853450 0.0663 BFGS: 40 14:40:35 -315.854221 0.0647 BFGS: 41 14:40:36 -315.856251 0.0726 BFGS: 42 14:40:36 -315.858898 0.0468 BFGS: 43 14:40:37 -315.860834 0.0299 BFGS: 44 14:40:37 -315.862084 0.0319 BFGS: 45 14:40:38 -315.862967 0.0415 BFGS: 46 14:40:38 -315.863186 0.0381 BFGS: 47 14:40:39 -315.862834 0.0151 BFGS: 48 14:40:39 -315.862589 0.0124 BFGS: 49 14:40:40 -315.862539 0.0131 BFGS: 50 14:40:40 -315.862672 0.0117 BFGS: 51 14:40:41 -315.862895 0.0070 BFGS: 52 14:40:41 -315.863057 0.0069 BFGS: 53 14:40:41 -315.863177 0.0068 BFGS: 54 14:40:42 -315.863282 0.0107 BFGS: 55 14:40:42 -315.863319 0.0118 BFGS: 56 14:40:43 -315.863239 0.0100 BFGS: 57 14:40:43 -315.863097 0.0114 BFGS: 58 14:40:44 -315.862950 0.0112 BFGS: 59 14:40:44 -315.862871 0.0118 BFGS: 60 14:40:45 -315.862906 0.0087 BFGS: 61 14:40:46 -315.863020 0.0052 BFGS: 62 14:40:46 -315.863099 0.0039 BFGS: 63 14:40:47 -315.863143 0.0047 BFGS: 64 14:40:47 -315.863145 0.0051 BFGS: 65 14:40:48 -315.863104 0.0039 BFGS: 66 14:40:48 -315.863043 0.0042 BFGS: 67 14:40:49 -315.862998 0.0041 BFGS: 68 14:40:49 -315.862993 0.0036 BFGS: 69 14:40:50 -315.863025 0.0022 BFGS: 70 14:40:50 -315.863055 0.0014 BFGS: 71 14:40:51 -315.863069 0.0017 BFGS: 72 14:40:51 -315.863067 0.0020 BFGS: 73 14:40:52 -315.863045 0.0014 BFGS: 74 14:40:52 -315.863014 0.0016 BFGS: 75 14:40:53 -315.862978 0.0016 BFGS: 76 14:40:53 -315.862938 0.0024 BFGS: 77 14:40:54 -315.862906 0.0030 BFGS: 78 14:40:54 -315.862902 0.0021 BFGS: 79 14:40:55 -315.862918 0.0009 BFGS: 80 14:40:55 -315.862929 0.0008 BFGS: 81 14:40:55 -315.862934 0.0009 BFGS: 82 14:40:56 -315.862927 0.0012 BFGS: 83 14:40:56 -315.862907 0.0011 BFGS: 84 14:40:56 -315.862881 0.0011 BFGS: 85 14:40:56 -315.862863 0.0010 BFGS: 86 14:40:57 -315.862857 0.0008 BFGS: 87 14:40:57 -315.862857 0.0007 BFGS: 88 14:40:58 -315.862858 0.0008 BFGS: 89 14:40:58 -315.862855 0.0009 BFGS: 90 14:40:59 -315.862845 0.0007 BFGS: 91 14:40:59 -315.862832 0.0006 BFGS: 92 14:41:00 -315.862818 0.0005 BFGS: 93 14:41:01 -315.862808 0.0004 BFGS: 94 14:41:01 -315.862805 0.0004 BFGS: 95 14:41:02 -315.862809 0.0003 BFGS: 96 14:41:02 -315.862813 0.0003 BFGS: 97 14:41:03 -315.862817 0.0003 BFGS: 98 14:41:03 -315.862818 0.0003 BFGS: 99 14:41:04 -315.862815 0.0003 BFGS: 100 14:41:04 -315.862811 0.0003 BFGS: 101 14:41:05 -315.862808 0.0003 BFGS: 102 14:41:05 -315.862805 0.0003 BFGS: 103 14:41:06 -315.862801 0.0005 BFGS: 104 14:41:06 -315.862800 0.0006 BFGS: 105 14:41:07 -315.862804 0.0005 BFGS: 106 14:41:07 -315.862814 0.0003 BFGS: 107 14:41:08 -315.862821 0.0003 BFGS: 108 14:41:08 -315.862824 0.0002 BFGS: 109 14:41:09 -315.862823 0.0002 BFGS: 110 14:41:09 -315.862820 0.0001 BFGS: 111 14:41:10 -315.862818 0.0001 BFGS: 112 14:41:10 -315.862817 0.0001 BFGS: 113 14:41:11 -315.862817 0.0001 BFGS: 114 14:41:12 -315.862817 0.0001 BFGS: 115 14:41:12 -315.862818 0.0000 BFGS: 116 14:41:12 -315.862818 0.0000 BFGS: 117 14:41:13 -315.862819 0.0000 BFGS: 118 14:41:13 -315.862819 0.0000 BFGS: 119 14:41:14 -315.862820 0.0001 BFGS: 120 14:41:14 -315.862820 0.0001 BFGS: 121 14:41:15 -315.862820 0.0000 BFGS: 122 14:41:15 -315.862819 0.0000 BFGS: 123 14:41:16 -315.862819 0.0000 BFGS: 124 14:41:16 -315.862819 0.0000 BFGS: 125 14:41:16 -315.862819 0.0000 BFGS: 126 14:41:17 -315.862819 0.0000 BFGS: 127 14:41:18 -315.862819 0.0000 BFGS: 128 14:41:18 -315.862819 0.0000 BFGS: 129 14:41:18 -315.862819 0.0000 BFGS: 130 14:41:19 -315.862820 0.0000 BFGS: 131 14:41:20 -315.862820 0.0000 BFGS: 132 14:41:20 -315.862820 0.0000 BFGS: 133 14:41:21 -315.862820 0.0000 BFGS: 134 14:41:21 -315.862820 0.0000 BFGS: 135 14:41:22 -315.862820 0.0000 BFGS: 136 14:41:22 -315.862820 0.0000 BFGS: 137 14:41:23 -315.862820 0.0000 BFGS: 138 14:41:23 -315.862820 0.0000 BFGS: 139 14:41:24 -315.862820 0.0000 BFGS: 140 14:41:24 -315.862820 0.0000 BFGS: 141 14:41:25 -315.862820 0.0000 BFGS: 142 14:41:25 -315.862820 0.0000 BFGS: 143 14:41:26 -315.862820 0.0000 BFGS: 144 14:41:26 -315.862820 0.0000 BFGS: 145 14:41:26 -315.862820 0.0000 BFGS: 146 14:41:27 -315.862820 0.0000 BFGS: 147 14:41:27 -315.862820 0.0000 BFGS: 148 14:41:28 -315.862820 0.0000 BFGS: 149 14:41:28 -315.862820 0.0000 BFGS: 150 14:41:29 -315.862820 0.0000 BFGS: 151 14:41:29 -315.862820 0.0000 BFGS: 152 14:41:30 -315.862820 0.0000 BFGS: 153 14:41:30 -315.862820 0.0000 BFGS: 154 14:41:30 -315.862820 0.0000 BFGS: 155 14:41:31 -315.862820 0.0000 BFGS: 156 14:41:31 -315.862820 0.0000 BFGS: 157 14:41:32 -315.862820 0.0000 BFGS: 158 14:41:32 -315.862820 0.0000 BFGS: 159 14:41:33 -315.862820 0.0000 BFGS: 160 14:41:33 -315.862820 0.0000 BFGS: 161 14:41:33 -315.862820 0.0000 BFGS: 162 14:41:34 -315.862820 0.0000 BFGS: 163 14:41:34 -315.862820 0.0000 BFGS: 164 14:41:35 -315.862820 0.0000 BFGS: 165 14:41:35 -315.862820 0.0000 BFGS: 166 14:41:35 -315.862820 0.0000 BFGS: 167 14:41:36 -315.862820 0.0000 BFGS: 168 14:41:37 -315.862820 0.0000 BFGS: 169 14:41:37 -315.862820 0.0000 BFGS: 170 14:41:37 -315.862820 0.0000 BFGS: 171 14:41:38 -315.862820 0.0000 BFGS: 172 14:41:38 -315.862820 0.0000 BFGS: 173 14:41:39 -315.862820 0.0000 BFGS: 174 14:41:39 -315.862820 0.0000 Minimization converged after 174 steps. Maximum force component: 7.36950619360044e-09 eV/Angstrom Maximum stress component: 6.333517175174432e-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([[7.3189856658649015, 1.708347322669821e-19, 0.031943144936143086], [2.968135779871025e-19, 12.381139615784871, 2.2626322423983775e-18], [-3.636291175606798, 1.048513457779645e-18, 6.1918928100184365]]) forces = [[ 3.34209177e-09 3.32314532e-09 1.44272383e-09] [-3.34209177e-09 3.32314532e-09 -1.44272383e-09] [-3.34209177e-09 -3.32314532e-09 -1.44272383e-09] [ 3.34209177e-09 -3.32314532e-09 1.44272383e-09] [-1.37372743e-09 8.39832230e-10 5.31755522e-09] [ 1.37372743e-09 8.39832230e-10 -5.31755522e-09] [ 1.37372743e-09 -8.39832230e-10 -5.31755522e-09] [-1.37372743e-09 -8.39832230e-10 5.31755522e-09] [-7.36950619e-09 2.05280366e-09 -5.53564182e-09] [ 7.36950619e-09 2.05280366e-09 5.53564182e-09] [ 7.36950619e-09 -2.05280366e-09 5.53564182e-09] [-7.36950619e-09 -2.05280366e-09 -5.53564182e-09] [ 6.13558744e-09 7.64048749e-10 4.35817146e-09] [-6.13558744e-09 7.64048749e-10 -4.35817146e-09] [-6.13558744e-09 -7.64048749e-10 -4.35817146e-09] [ 6.13558744e-09 -7.64048749e-10 4.35817146e-09] [-2.91420218e-09 3.40658390e-09 -6.27111898e-09] [ 2.91420218e-09 3.40658390e-09 6.27111898e-09] [ 2.91420218e-09 -3.40658390e-09 6.27111898e-09] [-2.91420218e-09 -3.40658390e-09 -6.27111898e-09] [-2.17992212e-09 2.10746565e-09 5.76749819e-09] [ 2.17992212e-09 2.10746565e-09 -5.76749819e-09] [ 2.17992212e-09 -2.10746565e-09 -5.76749819e-09] [-2.17992212e-09 -2.10746565e-09 5.76749819e-09] [-7.55834072e-10 -5.65880670e-10 4.80670992e-10] [ 7.55834072e-10 -5.65880670e-10 -4.80670992e-10] [ 7.55834072e-10 5.65880670e-10 -4.80670992e-10] [-7.55834072e-10 5.65880670e-10 4.80670992e-10] [ 9.62176875e-10 1.82854242e-09 -2.19114524e-09] [-9.62176875e-10 1.82854242e-09 2.19114524e-09] [-9.62176875e-10 -1.82854242e-09 2.19114524e-09] [ 9.62176875e-10 -1.82854242e-09 -2.19114524e-09] [-1.71514584e-09 -3.99892407e-09 -5.29077322e-09] [ 1.71514584e-09 -3.99892407e-09 5.29077322e-09] [ 1.71514584e-09 3.99892407e-09 5.29077322e-09] [-1.71514584e-09 3.99892407e-09 -5.29077322e-09] [ 1.33467615e-09 -4.09087223e-09 -2.64438631e-10] [-1.33467615e-09 -4.09087223e-09 2.64438631e-10] [-1.33467615e-09 4.09087223e-09 2.64438631e-10] [ 1.33467615e-09 4.09087223e-09 -2.64438631e-10] [ 6.69420912e-10 -5.87873867e-11 4.47862444e-09] [-6.69420912e-10 -5.87873867e-11 -4.47862444e-09] [-6.69420912e-10 5.87873867e-11 -4.47862444e-09] [ 6.69420912e-10 5.87873867e-11 4.47862444e-09] [ 3.34230726e-09 -1.52416584e-09 -3.29351628e-09] [-3.34230726e-09 -1.52416584e-09 3.29351628e-09] [-3.34230726e-09 1.52416584e-09 3.29351628e-09] [ 3.34230726e-09 1.52416584e-09 -3.29351628e-09]] stress = [6.33351718e-10 5.13426333e-10 5.92778785e-10 1.11667795e-29 4.39079412e-11 1.65010711e-29] energy per atom = -6.484462313606571 =============================================== ==== 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 14:41:51 -295.403064 8.6591 BFGS: 1 14:41:51 -297.401255 3.2524 BFGS: 2 14:41:52 -298.110359 2.6344 BFGS: 3 14:41:52 -297.214147 12.9795 BFGS: 4 14:41:53 -298.683144 1.8035 BFGS: 5 14:41:53 -298.935420 1.2540 BFGS: 6 14:41:54 -299.409050 1.2624 BFGS: 7 14:41:54 -299.622917 3.8685 BFGS: 8 14:41:54 -299.809035 2.4309 BFGS: 9 14:41:55 -299.967476 0.8452 BFGS: 10 14:41:55 -300.200098 1.3419 BFGS: 11 14:41:55 -300.384775 1.3514 BFGS: 12 14:41:56 -300.482702 1.4210 BFGS: 13 14:41:56 -300.597823 1.4564 BFGS: 14 14:41:57 -300.338649 7.6432 BFGS: 15 14:41:57 -300.697551 1.1942 BFGS: 16 14:41:58 -300.737082 1.1204 BFGS: 17 14:41:58 -300.771645 0.2193 BFGS: 18 14:41:58 -300.802604 0.4695 BFGS: 19 14:41:59 -300.822602 0.2999 BFGS: 20 14:41:59 -300.841219 0.1857 BFGS: 21 14:41:59 -300.865438 0.2463 BFGS: 22 14:42:00 -300.888182 0.2435 BFGS: 23 14:42:00 -300.908969 0.2613 BFGS: 24 14:42:01 -300.929405 0.3085 BFGS: 25 14:42:01 -300.949703 0.2132 BFGS: 26 14:42:01 -300.974942 0.2596 BFGS: 27 14:42:01 -300.990367 0.2256 BFGS: 28 14:42:02 -301.002650 0.2410 BFGS: 29 14:42:02 -301.011735 0.3227 BFGS: 30 14:42:02 -301.020192 0.2804 BFGS: 31 14:42:03 -301.026621 0.1923 BFGS: 32 14:42:03 -301.032192 0.1368 BFGS: 33 14:42:04 -301.038095 0.1713 BFGS: 34 14:42:04 -301.044957 0.2331 BFGS: 35 14:42:04 -301.050859 0.1648 BFGS: 36 14:42:05 -301.053971 0.1005 BFGS: 37 14:42:05 -301.055284 0.0905 BFGS: 38 14:42:06 -301.055605 0.0940 BFGS: 39 14:42:06 -301.055878 0.1000 BFGS: 40 14:42:06 -301.056323 0.0960 BFGS: 41 14:42:07 -301.057445 0.0929 BFGS: 42 14:42:07 -301.059096 0.0816 BFGS: 43 14:42:08 -301.061921 0.0796 BFGS: 44 14:42:08 -301.066330 0.1468 BFGS: 45 14:42:09 -301.071760 0.1599 BFGS: 46 14:42:09 -301.076060 0.1190 BFGS: 47 14:42:09 -301.079587 0.0960 BFGS: 48 14:42:10 -301.082231 0.1049 BFGS: 49 14:42:10 -301.084923 0.1436 BFGS: 50 14:42:11 -301.088108 0.1671 BFGS: 51 14:42:11 -301.092223 0.1569 BFGS: 52 14:42:11 -301.096658 0.0968 BFGS: 53 14:42:12 -301.101390 0.0780 BFGS: 54 14:42:12 -301.104662 0.0989 BFGS: 55 14:42:13 -301.109477 0.1283 BFGS: 56 14:42:13 -301.113994 0.1329 BFGS: 57 14:42:14 -301.118259 0.0923 BFGS: 58 14:42:14 -301.121728 0.0850 BFGS: 59 14:42:14 -301.124848 0.0818 BFGS: 60 14:42:15 -301.127596 0.0844 BFGS: 61 14:42:15 -301.130237 0.1066 BFGS: 62 14:42:16 -301.132739 0.1226 BFGS: 63 14:42:16 -301.135222 0.1369 BFGS: 64 14:42:16 -301.137616 0.1426 BFGS: 65 14:42:17 -301.140011 0.1475 BFGS: 66 14:42:17 -301.142308 0.1428 BFGS: 67 14:42:18 -301.144617 0.1397 BFGS: 68 14:42:18 -301.146796 0.1247 BFGS: 69 14:42:19 -301.149009 0.1157 BFGS: 70 14:42:19 -301.151027 0.0894 BFGS: 71 14:42:20 -301.153116 0.0781 BFGS: 72 14:42:20 -301.154881 0.0663 BFGS: 73 14:42:20 -301.156769 0.0674 BFGS: 74 14:42:21 -301.158124 0.0641 BFGS: 75 14:42:21 -301.159594 0.0574 BFGS: 76 14:42:22 -301.160604 0.0981 BFGS: 77 14:42:22 -301.162703 0.0588 BFGS: 78 14:42:23 -301.163779 0.0567 BFGS: 79 14:42:23 -301.164722 0.0533 BFGS: 80 14:42:23 -301.165761 0.0530 BFGS: 81 14:42:24 -301.166602 0.0780 BFGS: 82 14:42:24 -301.167087 0.0721 BFGS: 83 14:42:25 -301.167593 0.0557 BFGS: 84 14:42:25 -301.168551 0.0600 BFGS: 85 14:42:26 -301.170242 0.0654 BFGS: 86 14:42:26 -301.172507 0.0894 BFGS: 87 14:42:26 -301.175135 0.0914 BFGS: 88 14:42:27 -301.177685 0.0623 BFGS: 89 14:42:27 -301.179499 0.0495 BFGS: 90 14:42:28 -301.180297 0.0484 BFGS: 91 14:42:28 -301.180623 0.0491 BFGS: 92 14:42:29 -301.180898 0.0318 BFGS: 93 14:42:29 -301.181427 0.0291 BFGS: 94 14:42:30 -301.182416 0.0323 BFGS: 95 14:42:30 -301.183514 0.0432 BFGS: 96 14:42:30 -301.184775 0.0404 BFGS: 97 14:42:31 -301.186246 0.0362 BFGS: 98 14:42:31 -301.188033 0.0372 BFGS: 99 14:42:32 -301.189689 0.0620 BFGS: 100 14:42:32 -301.190543 0.0556 BFGS: 101 14:42:32 -301.190701 0.0304 BFGS: 102 14:42:33 -301.190742 0.0222 BFGS: 103 14:42:33 -301.190867 0.0331 BFGS: 104 14:42:34 -301.191098 0.0403 BFGS: 105 14:42:34 -301.191310 0.0278 BFGS: 106 14:42:34 -301.191380 0.0114 BFGS: 107 14:42:34 -301.191318 0.0104 BFGS: 108 14:42:35 -301.191149 0.0177 BFGS: 109 14:42:35 -301.190860 0.0226 BFGS: 110 14:42:35 -301.190502 0.0198 BFGS: 111 14:42:36 -301.190207 0.0101 BFGS: 112 14:42:36 -301.190089 0.0110 BFGS: 113 14:42:36 -301.190095 0.0128 BFGS: 114 14:42:37 -301.190126 0.0112 BFGS: 115 14:42:37 -301.190108 0.0058 BFGS: 116 14:42:37 -301.190060 0.0023 BFGS: 117 14:42:38 -301.190018 0.0023 BFGS: 118 14:42:38 -301.189970 0.0038 BFGS: 119 14:42:39 -301.189912 0.0059 BFGS: 120 14:42:39 -301.189873 0.0079 BFGS: 121 14:42:40 -301.189903 0.0075 BFGS: 122 14:42:40 -301.190014 0.0041 BFGS: 123 14:42:41 -301.190115 0.0023 BFGS: 124 14:42:41 -301.190168 0.0024 BFGS: 125 14:42:42 -301.190195 0.0024 BFGS: 126 14:42:42 -301.190200 0.0017 BFGS: 127 14:42:42 -301.190182 0.0022 BFGS: 128 14:42:43 -301.190148 0.0029 BFGS: 129 14:42:43 -301.190087 0.0049 BFGS: 130 14:42:43 -301.189987 0.0068 BFGS: 131 14:42:44 -301.189871 0.0069 BFGS: 132 14:42:44 -301.189807 0.0046 BFGS: 133 14:42:44 -301.189802 0.0024 BFGS: 134 14:42:45 -301.189806 0.0013 BFGS: 135 14:42:45 -301.189806 0.0008 BFGS: 136 14:42:46 -301.189801 0.0008 BFGS: 137 14:42:46 -301.189794 0.0012 BFGS: 138 14:42:46 -301.189787 0.0014 BFGS: 139 14:42:47 -301.189781 0.0014 BFGS: 140 14:42:47 -301.189771 0.0013 BFGS: 141 14:42:47 -301.189752 0.0014 BFGS: 142 14:42:48 -301.189718 0.0018 BFGS: 143 14:42:48 -301.189676 0.0014 BFGS: 144 14:42:48 -301.189651 0.0005 BFGS: 145 14:42:49 -301.189645 0.0005 BFGS: 146 14:42:49 -301.189645 0.0005 BFGS: 147 14:42:49 -301.189646 0.0007 BFGS: 148 14:42:50 -301.189650 0.0008 BFGS: 149 14:42:50 -301.189656 0.0005 BFGS: 150 14:42:50 -301.189660 0.0002 BFGS: 151 14:42:51 -301.189662 0.0002 BFGS: 152 14:42:51 -301.189662 0.0001 BFGS: 153 14:42:51 -301.189663 0.0001 BFGS: 154 14:42:52 -301.189664 0.0001 BFGS: 155 14:42:52 -301.189665 0.0002 BFGS: 156 14:42:52 -301.189666 0.0003 BFGS: 157 14:42:53 -301.189664 0.0004 BFGS: 158 14:42:53 -301.189657 0.0003 BFGS: 159 14:42:53 -301.189647 0.0002 BFGS: 160 14:42:54 -301.189643 0.0000 BFGS: 161 14:42:54 -301.189642 0.0000 BFGS: 162 14:42:54 -301.189643 0.0000 BFGS: 163 14:42:55 -301.189643 0.0000 BFGS: 164 14:42:55 -301.189643 0.0000 BFGS: 165 14:42:56 -301.189643 0.0000 BFGS: 166 14:42:56 -301.189643 0.0000 BFGS: 167 14:42:56 -301.189643 0.0000 Minimization converged after 167 steps. Maximum force component: 6.817855601946748e-09 eV/Angstrom Maximum stress component: 6.130561212670761e-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([[8.452359982351307, 1.1345800337726403e-19, 0.1287036771808647], [2.074995922678226e-19, 13.349769867430366, 1.6316516538198623e-18], [-11.440363024731964, 6.516601566350115e-19, 6.41668180445951]]) forces = [[-9.33375034e-10 5.08757422e-10 -6.87573062e-10] [ 9.33375034e-10 5.08757422e-10 6.87573062e-10] [ 9.33375034e-10 -5.08757422e-10 6.87573062e-10] [-9.33375034e-10 -5.08757422e-10 -6.87573062e-10] [-2.52398359e-11 -1.59677595e-11 8.90281682e-10] [ 2.52398359e-11 -1.59677595e-11 -8.90281682e-10] [ 2.52398359e-11 1.59677595e-11 -8.90281682e-10] [-2.52398359e-11 1.59677595e-11 8.90281682e-10] [ 6.77682136e-10 -5.50897462e-10 1.13343858e-10] [-6.77682136e-10 -5.50897462e-10 -1.13343858e-10] [-6.77682136e-10 5.50897462e-10 -1.13343858e-10] [ 6.77682136e-10 5.50897462e-10 1.13343858e-10] [-4.93420515e-10 4.83578437e-10 9.05348632e-10] [ 4.93420515e-10 4.83578437e-10 -9.05348632e-10] [ 4.93420515e-10 -4.83578437e-10 -9.05348632e-10] [-4.93420515e-10 -4.83578437e-10 9.05348632e-10] [-5.97089348e-10 2.38388765e-10 -2.16160805e-10] [ 5.97089348e-10 2.38388765e-10 2.16160805e-10] [ 5.97089348e-10 -2.38388765e-10 2.16160805e-10] [-5.97089348e-10 -2.38388765e-10 -2.16160805e-10] [-2.98352371e-10 4.41179002e-11 -1.97427521e-10] [ 2.98352371e-10 4.41179002e-11 1.97427521e-10] [ 2.98352371e-10 -4.41179002e-11 1.97427521e-10] [-2.98352371e-10 -4.41179002e-11 -1.97427521e-10] [ 2.72974822e-09 -4.60995473e-10 -3.24928132e-10] [-2.72974822e-09 -4.60995473e-10 3.24928132e-10] [-2.72974822e-09 4.60995473e-10 3.24928132e-10] [ 2.72974822e-09 4.60995473e-10 -3.24928132e-10] [-2.94709644e-10 5.51308699e-10 -1.07052547e-10] [ 2.94709644e-10 5.51308699e-10 1.07052547e-10] [ 2.94709644e-10 -5.51308699e-10 1.07052547e-10] [-2.94709644e-10 -5.51308699e-10 -1.07052547e-10] [ 4.56091328e-09 9.23445467e-10 2.11244496e-09] [-4.56091328e-09 9.23445467e-10 -2.11244496e-09] [-4.56091328e-09 -9.23445467e-10 -2.11244496e-09] [ 4.56091328e-09 -9.23445467e-10 2.11244496e-09] [ 2.44925141e-09 -2.17910923e-09 -6.13930733e-09] [-2.44925141e-09 -2.17910923e-09 6.13930733e-09] [-2.44925141e-09 2.17910923e-09 6.13930733e-09] [ 2.44925141e-09 2.17910923e-09 -6.13930733e-09] [-2.50094615e-10 -1.24089224e-09 3.20530207e-09] [ 2.50094615e-10 -1.24089224e-09 -3.20530207e-09] [ 2.50094615e-10 1.24089224e-09 -3.20530207e-09] [-2.50094615e-10 1.24089224e-09 3.20530207e-09] [-6.81785560e-09 1.39846098e-10 -2.13645010e-09] [ 6.81785560e-09 1.39846098e-10 2.13645010e-09] [ 6.81785560e-09 -1.39846098e-10 2.13645010e-09] [-6.81785560e-09 -1.39846098e-10 -2.13645010e-09]] stress = [-2.07267657e-11 -6.12425074e-11 6.13056121e-11 -2.05053510e-30 4.64792113e-11 -9.07609556e-31] energy per atom = -6.178771117881464 =============================================== 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