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_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_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 22:38:35 -311.965187 2.2763 BFGS: 1 22:38:35 -312.017191 1.7153 BFGS: 2 22:38:35 -312.422768 1.2252 BFGS: 3 22:38:35 -312.342611 5.3838 BFGS: 4 22:38:35 -312.765613 0.9004 BFGS: 5 22:38:35 -312.830811 0.6382 BFGS: 6 22:38:35 -312.832314 1.6103 BFGS: 7 22:38:35 -312.898443 0.2318 BFGS: 8 22:38:35 -312.913024 0.1587 BFGS: 9 22:38:35 -312.939786 1.6129 BFGS: 10 22:38:35 -312.982538 0.7040 BFGS: 11 22:38:35 -312.979656 0.6038 BFGS: 12 22:38:35 -312.999890 0.1728 BFGS: 13 22:38:35 -313.006321 0.1629 BFGS: 14 22:38:35 -313.012199 0.1372 BFGS: 15 22:38:35 -313.017473 0.0795 BFGS: 16 22:38:35 -313.019961 0.0765 BFGS: 17 22:38:35 -313.021993 0.0823 BFGS: 18 22:38:35 -313.014226 0.1579 BFGS: 19 22:38:35 -313.024558 0.0812 BFGS: 20 22:38:36 -313.025541 0.0814 BFGS: 21 22:38:36 -313.030212 0.0689 BFGS: 22 22:38:36 -313.032353 0.0639 BFGS: 23 22:38:36 -313.033735 0.0724 BFGS: 24 22:38:36 -313.035137 0.0620 BFGS: 25 22:38:36 -313.036694 0.0873 BFGS: 26 22:38:36 -313.037974 0.0745 BFGS: 27 22:38:36 -313.039147 0.0639 BFGS: 28 22:38:36 -313.038914 0.2041 BFGS: 29 22:38:36 -313.041780 0.0625 BFGS: 30 22:38:36 -313.042158 0.0597 BFGS: 31 22:38:36 -313.042569 0.0568 BFGS: 32 22:38:36 -313.043052 0.0540 BFGS: 33 22:38:36 -313.043630 0.0525 BFGS: 34 22:38:36 -313.044275 0.0528 BFGS: 35 22:38:36 -313.045102 0.0531 BFGS: 36 22:38:36 -313.046022 0.0525 BFGS: 37 22:38:36 -313.046757 0.0502 BFGS: 38 22:38:36 -313.047228 0.0466 BFGS: 39 22:38:37 -313.047631 0.0446 BFGS: 40 22:38:37 -313.048241 0.0488 BFGS: 41 22:38:37 -313.049203 0.0658 BFGS: 42 22:38:37 -313.050407 0.0630 BFGS: 43 22:38:37 -313.051412 0.0394 BFGS: 44 22:38:37 -313.052044 0.0278 BFGS: 45 22:38:37 -313.052403 0.0232 BFGS: 46 22:38:37 -313.052591 0.0201 BFGS: 47 22:38:37 -313.052657 0.0162 BFGS: 48 22:38:37 -313.052700 0.0150 BFGS: 49 22:38:37 -313.052775 0.0144 BFGS: 50 22:38:37 -313.052903 0.0141 BFGS: 51 22:38:37 -313.053098 0.0184 BFGS: 52 22:38:37 -313.053358 0.0251 BFGS: 53 22:38:37 -313.053624 0.0313 BFGS: 54 22:38:37 -313.053781 0.0260 BFGS: 55 22:38:37 -313.053804 0.0211 BFGS: 56 22:38:37 -313.053786 0.0213 BFGS: 57 22:38:37 -313.053819 0.0226 BFGS: 58 22:38:38 -313.053981 0.0238 BFGS: 59 22:38:38 -313.054279 0.0193 BFGS: 60 22:38:38 -313.054602 0.0128 BFGS: 61 22:38:38 -313.054859 0.0102 BFGS: 62 22:38:38 -313.055043 0.0083 BFGS: 63 22:38:38 -313.055143 0.0088 BFGS: 64 22:38:38 -313.055149 0.0093 BFGS: 65 22:38:38 -313.055111 0.0086 BFGS: 66 22:38:38 -313.055079 0.0074 BFGS: 67 22:38:38 -313.055062 0.0062 BFGS: 68 22:38:38 -313.055062 0.0095 BFGS: 69 22:38:38 -313.055086 0.0145 BFGS: 70 22:38:38 -313.055130 0.0141 BFGS: 71 22:38:38 -313.055171 0.0085 BFGS: 72 22:38:38 -313.055188 0.0070 BFGS: 73 22:38:38 -313.055190 0.0061 BFGS: 74 22:38:38 -313.055184 0.0102 BFGS: 75 22:38:38 -313.055178 0.0092 BFGS: 76 22:38:38 -313.055181 0.0057 BFGS: 77 22:38:39 -313.055194 0.0044 BFGS: 78 22:38:39 -313.055212 0.0053 BFGS: 79 22:38:39 -313.055229 0.0062 BFGS: 80 22:38:39 -313.055232 0.0039 BFGS: 81 22:38:39 -313.055224 0.0026 BFGS: 82 22:38:39 -313.055213 0.0033 BFGS: 83 22:38:39 -313.055201 0.0064 BFGS: 84 22:38:39 -313.055190 0.0085 BFGS: 85 22:38:39 -313.055194 0.0072 BFGS: 86 22:38:39 -313.055215 0.0037 BFGS: 87 22:38:39 -313.055236 0.0020 BFGS: 88 22:38:39 -313.055249 0.0029 BFGS: 89 22:38:39 -313.055261 0.0044 BFGS: 90 22:38:39 -313.055265 0.0046 BFGS: 91 22:38:39 -313.055252 0.0028 BFGS: 92 22:38:39 -313.055236 0.0009 BFGS: 93 22:38:39 -313.055229 0.0006 BFGS: 94 22:38:39 -313.055226 0.0005 BFGS: 95 22:38:40 -313.055224 0.0008 BFGS: 96 22:38:40 -313.055224 0.0010 BFGS: 97 22:38:40 -313.055227 0.0007 BFGS: 98 22:38:40 -313.055230 0.0003 BFGS: 99 22:38:40 -313.055232 0.0004 BFGS: 100 22:38:40 -313.055233 0.0006 BFGS: 101 22:38:40 -313.055233 0.0007 BFGS: 102 22:38:40 -313.055232 0.0004 BFGS: 103 22:38:40 -313.055231 0.0003 BFGS: 104 22:38:40 -313.055231 0.0003 BFGS: 105 22:38:40 -313.055231 0.0004 BFGS: 106 22:38:40 -313.055232 0.0005 BFGS: 107 22:38:40 -313.055234 0.0004 BFGS: 108 22:38:40 -313.055235 0.0003 BFGS: 109 22:38:40 -313.055235 0.0002 BFGS: 110 22:38:40 -313.055236 0.0003 BFGS: 111 22:38:40 -313.055236 0.0005 BFGS: 112 22:38:40 -313.055236 0.0005 BFGS: 113 22:38:40 -313.055236 0.0003 BFGS: 114 22:38:41 -313.055236 0.0001 BFGS: 115 22:38:41 -313.055236 0.0001 BFGS: 116 22:38:41 -313.055236 0.0002 BFGS: 117 22:38:41 -313.055237 0.0003 BFGS: 118 22:38:41 -313.055237 0.0003 BFGS: 119 22:38:41 -313.055237 0.0002 BFGS: 120 22:38:41 -313.055237 0.0001 BFGS: 121 22:38:41 -313.055237 0.0001 BFGS: 122 22:38:41 -313.055237 0.0002 BFGS: 123 22:38:41 -313.055238 0.0003 BFGS: 124 22:38:41 -313.055239 0.0003 BFGS: 125 22:38:41 -313.055240 0.0002 BFGS: 126 22:38:41 -313.055240 0.0001 BFGS: 127 22:38:41 -313.055240 0.0000 BFGS: 128 22:38:41 -313.055240 0.0000 BFGS: 129 22:38:41 -313.055240 0.0000 BFGS: 130 22:38:41 -313.055240 0.0000 BFGS: 131 22:38:41 -313.055240 0.0000 BFGS: 132 22:38:41 -313.055240 0.0000 BFGS: 133 22:38:41 -313.055240 0.0000 BFGS: 134 22:38:42 -313.055240 0.0000 BFGS: 135 22:38:42 -313.055240 0.0000 BFGS: 136 22:38:42 -313.055240 0.0000 BFGS: 137 22:38:42 -313.055240 0.0000 BFGS: 138 22:38:42 -313.055240 0.0000 BFGS: 139 22:38:42 -313.055240 0.0000 BFGS: 140 22:38:42 -313.055240 0.0000 BFGS: 141 22:38:42 -313.055240 0.0000 BFGS: 142 22:38:42 -313.055240 0.0000 BFGS: 143 22:38:42 -313.055240 0.0000 BFGS: 144 22:38:42 -313.055240 0.0000 Minimization converged after 144 steps. Maximum force component: 8.632671122845529e-09 eV/Angstrom Maximum stress component: 9.638126680938279e-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 = [[0.56164621 0.35885588 0.32790487] [0.43835379 0.85885588 0.17209513] [0.43835379 0.64114412 0.67209513] [0.56164621 0.14114412 0.82790487] [0.52946889 0.36792553 0.94981179] [0.47053111 0.86792553 0.55018821] [0.47053111 0.63207447 0.05018821] [0.52946889 0.13207447 0.44981179] [0.24742918 0.46236115 0.49040777] [0.75257082 0.96236115 0.00959223] [0.75257082 0.53763885 0.50959223] [0.24742918 0.03763885 0.99040777] [0.25323284 0.45959611 0.01560005] [0.74676716 0.95959611 0.48439995] [0.74676716 0.54040389 0.98439995] [0.25323284 0.04040389 0.51560005] [0.97273398 0.36494915 0.5509667 ] [0.02726602 0.86494915 0.9490333 ] [0.02726602 0.63505085 0.4490333 ] [0.97273398 0.13505085 0.0509667 ] [0.94095095 0.3629824 0.17337535] [0.05904905 0.8629824 0.32662465] [0.05904905 0.6370176 0.82662465] [0.94095095 0.1370176 0.67337535] [0.25365967 0.24837018 0.99548413] [0.74634033 0.74837018 0.50451587] [0.74634033 0.75162982 0.00451587] [0.25365967 0.25162982 0.49548413] [0.75123887 0.37979556 0.75052317] [0.24876113 0.87979556 0.74947683] [0.24876113 0.62020444 0.24947683] [0.75123887 0.12020444 0.25052317] [0.39960757 0.3550733 0.07380616] [0.60039243 0.8550733 0.42619384] [0.60039243 0.6449267 0.92619384] [0.39960757 0.1449267 0.57380616] [0.10372147 0.35680258 0.42704108] [0.89627853 0.85680258 0.07295892] [0.89627853 0.64319742 0.57295892] [0.10372147 0.14319742 0.92704108] [0.74137158 0.41230615 0.96325472] [0.25862842 0.91230615 0.53674528] [0.25862842 0.58769385 0.03674528] [0.74137158 0.08769385 0.46325472] [0.76034755 0.41000042 0.53645465] [0.23965245 0.91000042 0.96354535] [0.23965245 0.58999958 0.46354535] [0.76034755 0.08999958 0.03645465]] cellpar = Cell([[7.302637934309441, -2.314324411191993e-20, 0.04948721201843066], [-4.314332932663344e-20, 12.500397888695002, -3.103019774484786e-18], [-3.6130807134466134, -1.5440040732537452e-18, 6.205714330357623]]) forces = [[-1.04380350e-09 -1.48275763e-09 5.89089590e-09] [ 1.04380350e-09 -1.48275763e-09 -5.89089590e-09] [ 1.04380350e-09 1.48275763e-09 -5.89089590e-09] [-1.04380350e-09 1.48275763e-09 5.89089590e-09] [ 2.21590347e-10 -3.15760389e-09 -4.36556119e-09] [-2.21590347e-10 -3.15760389e-09 4.36556119e-09] [-2.21590347e-10 3.15760389e-09 4.36556119e-09] [ 2.21590347e-10 3.15760389e-09 -4.36556119e-09] [-4.90875893e-10 1.78813767e-09 -3.45954318e-10] [ 4.90875893e-10 1.78813767e-09 3.45954318e-10] [ 4.90875893e-10 -1.78813767e-09 3.45954318e-10] [-4.90875893e-10 -1.78813767e-09 -3.45954318e-10] [-1.27593996e-09 -4.15332973e-09 -4.31945913e-10] [ 1.27593996e-09 -4.15332973e-09 4.31945913e-10] [ 1.27593996e-09 4.15332973e-09 4.31945913e-10] [-1.27593996e-09 4.15332973e-09 -4.31945913e-10] [-4.27413620e-09 2.73608624e-09 -2.37995474e-09] [ 4.27413620e-09 2.73608624e-09 2.37995474e-09] [ 4.27413620e-09 -2.73608624e-09 2.37995474e-09] [-4.27413620e-09 -2.73608624e-09 -2.37995474e-09] [ 1.36931707e-09 -1.81598258e-09 8.63267112e-09] [-1.36931707e-09 -1.81598258e-09 -8.63267112e-09] [-1.36931707e-09 1.81598258e-09 -8.63267112e-09] [ 1.36931707e-09 1.81598258e-09 8.63267112e-09] [-1.79922352e-09 -5.54512299e-09 -6.57826286e-10] [ 1.79922352e-09 -5.54512299e-09 6.57826286e-10] [ 1.79922352e-09 5.54512299e-09 6.57826286e-10] [-1.79922352e-09 5.54512299e-09 -6.57826286e-10] [ 2.65295352e-09 -1.57711860e-09 -8.19466263e-09] [-2.65295352e-09 -1.57711860e-09 8.19466263e-09] [-2.65295352e-09 1.57711860e-09 8.19466263e-09] [ 2.65295352e-09 1.57711860e-09 -8.19466263e-09] [-4.33111923e-09 -1.93293535e-10 -2.91652120e-09] [ 4.33111923e-09 -1.93293535e-10 2.91652120e-09] [ 4.33111923e-09 1.93293535e-10 2.91652120e-09] [-4.33111923e-09 1.93293535e-10 -2.91652120e-09] [ 2.31554641e-09 -3.51462442e-10 -5.23846764e-09] [-2.31554641e-09 -3.51462442e-10 5.23846764e-09] [-2.31554641e-09 3.51462442e-10 5.23846764e-09] [ 2.31554641e-09 3.51462442e-10 -5.23846764e-09] [ 3.35637840e-09 -1.78725660e-09 4.63822398e-09] [-3.35637840e-09 -1.78725660e-09 -4.63822398e-09] [-3.35637840e-09 1.78725660e-09 -4.63822398e-09] [ 3.35637840e-09 1.78725660e-09 4.63822398e-09] [ 6.10780562e-09 3.25004141e-09 6.11303284e-09] [-6.10780562e-09 3.25004141e-09 -6.11303284e-09] [-6.10780562e-09 -3.25004141e-09 -6.11303284e-09] [ 6.10780562e-09 -3.25004141e-09 6.11303284e-09]] stress = [-9.63812668e-11 -6.74511606e-11 -7.51139703e-11 3.14662003e-31 2.40726483e-11 2.63183969e-31] energy per atom = -6.425977545580829 =============================================== ==== 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 22:38:45 -293.188852 3.2695 BFGS: 1 22:38:45 -294.639937 2.7637 BFGS: 2 22:38:45 -294.860587 3.9003 BFGS: 3 22:38:46 -295.322971 3.1071 BFGS: 4 22:38:46 -295.447419 3.7530 BFGS: 5 22:38:46 -295.888861 1.5109 BFGS: 6 22:38:46 -296.099822 1.1266 BFGS: 7 22:38:46 -296.225922 1.0738 BFGS: 8 22:38:46 -296.340678 0.4774 BFGS: 9 22:38:46 -296.392505 0.6393 BFGS: 10 22:38:46 -296.454178 0.4178 BFGS: 11 22:38:46 -296.482418 0.3578 BFGS: 12 22:38:46 -296.499504 0.2881 BFGS: 13 22:38:46 -296.516000 0.2140 BFGS: 14 22:38:46 -296.537214 0.2253 BFGS: 15 22:38:46 -296.560616 0.2923 BFGS: 16 22:38:46 -296.595321 0.2781 BFGS: 17 22:38:46 -296.614404 0.2303 BFGS: 18 22:38:46 -296.625588 0.1751 BFGS: 19 22:38:46 -296.639835 0.1985 BFGS: 20 22:38:46 -296.654036 0.2178 BFGS: 21 22:38:47 -296.677165 0.2380 BFGS: 22 22:38:47 -296.691294 0.2694 BFGS: 23 22:38:47 -296.704447 0.2674 BFGS: 24 22:38:47 -296.734051 0.2087 BFGS: 25 22:38:47 -296.756342 0.2147 BFGS: 26 22:38:47 -296.775208 0.2274 BFGS: 27 22:38:47 -296.785841 0.2619 BFGS: 28 22:38:47 -296.803794 0.3664 BFGS: 29 22:38:47 -296.817792 0.2337 BFGS: 30 22:38:47 -296.836507 0.1694 BFGS: 31 22:38:47 -296.844074 0.1185 BFGS: 32 22:38:47 -296.852438 0.1174 BFGS: 33 22:38:47 -296.860786 0.2036 BFGS: 34 22:38:47 -296.868764 0.1449 BFGS: 35 22:38:47 -296.879801 0.0802 BFGS: 36 22:38:47 -296.885443 0.0733 BFGS: 37 22:38:47 -296.889469 0.0887 BFGS: 38 22:38:47 -296.893092 0.0926 BFGS: 39 22:38:47 -296.895982 0.0997 BFGS: 40 22:38:48 -296.898964 0.0662 BFGS: 41 22:38:48 -296.900885 0.0671 BFGS: 42 22:38:48 -296.902583 0.0562 BFGS: 43 22:38:48 -296.905163 0.0670 BFGS: 44 22:38:48 -296.908781 0.0801 BFGS: 45 22:38:48 -296.912482 0.0697 BFGS: 46 22:38:48 -296.915878 0.0877 BFGS: 47 22:38:48 -296.919745 0.0910 BFGS: 48 22:38:48 -296.924543 0.0839 BFGS: 49 22:38:48 -296.928788 0.0703 BFGS: 50 22:38:48 -296.931271 0.0605 BFGS: 51 22:38:48 -296.932522 0.0619 BFGS: 52 22:38:48 -296.933688 0.0603 BFGS: 53 22:38:48 -296.934904 0.0420 BFGS: 54 22:38:48 -296.935835 0.0289 BFGS: 55 22:38:48 -296.936243 0.0196 BFGS: 56 22:38:48 -296.936508 0.0198 BFGS: 57 22:38:49 -296.936800 0.0215 BFGS: 58 22:38:49 -296.937170 0.0246 BFGS: 59 22:38:49 -296.937480 0.0617 BFGS: 60 22:38:49 -296.929846 0.1372 BFGS: 61 22:38:49 -296.938101 0.0374 BFGS: 62 22:38:49 -296.938242 0.0420 BFGS: 63 22:38:49 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0.0000 BFGS: 433 22:39:09 -297.749642 0.0000 BFGS: 434 22:39:09 -297.749642 0.0000 BFGS: 435 22:39:09 -297.749642 0.0000 BFGS: 436 22:39:09 -297.749642 0.0000 BFGS: 437 22:39:09 -297.749642 0.0000 BFGS: 438 22:39:09 -297.749642 0.0000 BFGS: 439 22:39:09 -297.749642 0.0000 BFGS: 440 22:39:09 -297.749642 0.0000 BFGS: 441 22:39:09 -297.749642 0.0000 BFGS: 442 22:39:09 -297.749642 0.0000 BFGS: 443 22:39:10 -297.749642 0.0000 BFGS: 444 22:39:10 -297.749642 0.0000 BFGS: 445 22:39:10 -297.749642 0.0000 BFGS: 446 22:39:10 -297.749642 0.0000 BFGS: 447 22:39:10 -297.749642 0.0000 BFGS: 448 22:39:10 -297.749642 0.0000 BFGS: 449 22:39:10 -297.749642 0.0000 BFGS: 450 22:39:10 -297.749642 0.0000 BFGS: 451 22:39:10 -297.749642 0.0000 BFGS: 452 22:39:10 -297.749642 0.0000 BFGS: 453 22:39:10 -297.749642 0.0000 BFGS: 454 22:39:10 -297.749642 0.0000 BFGS: 455 22:39:10 -297.749642 0.0000 BFGS: 456 22:39:10 -297.749642 0.0000 BFGS: 457 22:39:10 -297.749642 0.0000 BFGS: 458 22:39:10 -297.749642 0.0000 BFGS: 459 22:39:10 -297.749642 0.0000 BFGS: 460 22:39:11 -297.749642 0.0000 BFGS: 461 22:39:11 -297.749642 0.0000 BFGS: 462 22:39:11 -297.749642 0.0000 BFGS: 463 22:39:11 -297.749642 0.0000 BFGS: 464 22:39:11 -297.749642 0.0000 BFGS: 465 22:39:11 -297.749642 0.0000 BFGS: 466 22:39:11 -297.749642 0.0000 BFGS: 467 22:39:11 -297.749642 0.0000 BFGS: 468 22:39:11 -297.749642 0.0000 BFGS: 469 22:39:11 -297.749642 0.0000 BFGS: 470 22:39:11 -297.749642 0.0000 BFGS: 471 22:39:11 -297.749642 0.0000 BFGS: 472 22:39:11 -297.749642 0.0000 BFGS: 473 22:39:11 -297.749642 0.0000 BFGS: 474 22:39:11 -297.749642 0.0000 BFGS: 475 22:39:11 -297.749642 0.0000 BFGS: 476 22:39:11 -297.749642 0.0000 BFGS: 477 22:39:11 -297.749642 0.0000 BFGS: 478 22:39:12 -297.749642 0.0000 BFGS: 479 22:39:12 -297.749642 0.0000 BFGS: 480 22:39:12 -297.749642 0.0000 BFGS: 481 22:39:12 -297.749642 0.0000 BFGS: 482 22:39:12 -297.749642 0.0000 BFGS: 483 22:39:12 -297.749642 0.0000 BFGS: 484 22:39:12 -297.749642 0.0000 BFGS: 485 22:39:12 -297.749642 0.0000 BFGS: 486 22:39:12 -297.749642 0.0000 BFGS: 487 22:39:12 -297.749642 0.0000 BFGS: 488 22:39:12 -297.749642 0.0000 BFGS: 489 22:39:12 -297.749642 0.0000 BFGS: 490 22:39:12 -297.749642 0.0000 BFGS: 491 22:39:12 -297.749642 0.0000 BFGS: 492 22:39:12 -297.749642 0.0000 BFGS: 493 22:39:12 -297.749642 0.0000 BFGS: 494 22:39:12 -297.749642 0.0000 BFGS: 495 22:39:12 -297.749642 0.0000 BFGS: 496 22:39:13 -297.749642 0.0000 BFGS: 497 22:39:13 -297.749642 0.0000 BFGS: 498 22:39:13 -297.749642 0.0000 BFGS: 499 22:39:13 -297.749642 0.0000 BFGS: 500 22:39:13 -297.749642 0.0000 BFGS: 501 22:39:13 -297.749642 0.0000 BFGS: 502 22:39:13 -297.749642 0.0000 BFGS: 503 22:39:13 -297.749642 0.0000 BFGS: 504 22:39:13 -297.749642 0.0000 BFGS: 505 22:39:13 -297.749642 0.0000 BFGS: 506 22:39:13 -297.749642 0.0000 BFGS: 507 22:39:13 -297.749642 0.0000 BFGS: 508 22:39:13 -297.749642 0.0000 BFGS: 509 22:39:13 -297.749642 0.0000 BFGS: 510 22:39:13 -297.749642 0.0000 Minimization converged after 510 steps. Maximum force component: 8.29524335868037e-09 eV/Angstrom Maximum stress component: 9.080737595017463e-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 = [[0.30122445 0.31366287 0.03956724] [0.69877555 0.81366287 0.46043276] [0.69877555 0.68633713 0.96043276] [0.30122445 0.18633713 0.53956724] [0.47207065 0.32991311 0.77105525] [0.52792935 0.82991311 0.72894475] [0.52792935 0.67008689 0.22894475] [0.47207065 0.17008689 0.27105525] [0.90021876 0.31831812 0.37996847] [0.09978124 0.81831812 0.12003153] [0.09978124 0.68168188 0.62003153] [0.90021876 0.18168188 0.87996847] [0.55763996 0.34522775 0.01404391] [0.44236004 0.84522775 0.48595609] [0.44236004 0.65477225 0.98595609] [0.55763996 0.15477225 0.51404391] [0.58558558 0.38816883 0.45293135] [0.41441442 0.88816883 0.04706865] [0.41441442 0.61183117 0.54706865] [0.58558558 0.11183117 0.95293135] [0.60503179 0.4902263 0.18259791] [0.39496821 0.9902263 0.31740209] [0.39496821 0.5097737 0.81740209] [0.60503179 0.0097737 0.68259791] [0.33879957 0.37782042 0.50363755] [0.66120043 0.87782042 0.99636245] [0.66120043 0.62217958 0.49636245] [0.33879957 0.12217958 0.00363755] [0.96013382 0.42729948 0.12330996] [0.03986618 0.92729948 0.37669004] [0.03986618 0.57270052 0.87669004] [0.96013382 0.07270052 0.62330996] [0.59398399 0.36985918 0.15526293] [0.40601601 0.86985918 0.34473707] [0.40601601 0.63014082 0.84473707] [0.59398399 0.13014082 0.65526293] [0.28773711 0.3831509 0.35262473] [0.71226289 0.8831509 0.14737527] [0.71226289 0.6168491 0.64737527] [0.28773711 0.1168491 0.85262473] [0.59245902 0.40640809 0.92863023] [0.40754098 0.90640809 0.57136977] [0.40754098 0.59359191 0.07136977] [0.59245902 0.09359191 0.42863023] [0.25154471 0.30313495 0.54648319] [0.74845529 0.80313495 0.95351681] [0.74845529 0.69686505 0.45351681] [0.25154471 0.19686505 0.04648319]] cellpar = Cell([[8.66449283587797, 7.82597154549674e-18, -0.11744330535051023], [-6.12099078193321e-18, 13.199019473235278, 8.528061322752079e-18], [-11.175591824160913, -5.954566878754036e-18, 6.576598804736964]]) forces = [[ 7.17828238e-10 -6.66933931e-10 1.47775283e-09] [-7.17828238e-10 -6.66933931e-10 -1.47775283e-09] [-7.17828238e-10 6.66933931e-10 -1.47775283e-09] [ 7.17828238e-10 6.66933931e-10 1.47775283e-09] [ 6.87841516e-10 -1.07604246e-09 -1.95998379e-09] [-6.87841516e-10 -1.07604246e-09 1.95998379e-09] [-6.87841516e-10 1.07604246e-09 1.95998379e-09] [ 6.87841516e-10 1.07604246e-09 -1.95998379e-09] [-2.59614305e-10 -4.94502594e-10 1.66893116e-09] [ 2.59614305e-10 -4.94502594e-10 -1.66893116e-09] [ 2.59614305e-10 4.94502594e-10 -1.66893116e-09] [-2.59614305e-10 4.94502594e-10 1.66893116e-09] [-1.13901066e-09 -9.77922392e-10 1.94826141e-09] [ 1.13901066e-09 -9.77922392e-10 -1.94826141e-09] [ 1.13901066e-09 9.77922392e-10 -1.94826141e-09] [-1.13901066e-09 9.77922392e-10 1.94826141e-09] [-9.26988106e-11 1.46423768e-11 -5.95623563e-10] [ 9.26988106e-11 1.46423768e-11 5.95623563e-10] [ 9.26988106e-11 -1.46423768e-11 5.95623563e-10] [-9.26988106e-11 -1.46423768e-11 -5.95623563e-10] [ 7.66659490e-10 -2.30531432e-09 8.65141736e-10] [-7.66659490e-10 -2.30531432e-09 -8.65141736e-10] [-7.66659490e-10 2.30531432e-09 -8.65141736e-10] [ 7.66659490e-10 2.30531432e-09 8.65141736e-10] [-7.97831948e-10 -1.85193160e-09 -2.66367553e-09] [ 7.97831948e-10 -1.85193160e-09 2.66367553e-09] [ 7.97831948e-10 1.85193160e-09 2.66367553e-09] [-7.97831948e-10 1.85193160e-09 -2.66367553e-09] [ 2.05127586e-09 1.88621183e-09 -1.94587028e-09] [-2.05127586e-09 1.88621183e-09 1.94587028e-09] [-2.05127586e-09 -1.88621183e-09 1.94587028e-09] [ 2.05127586e-09 -1.88621183e-09 -1.94587028e-09] [ 1.97455217e-09 4.55576086e-09 -7.46723280e-09] [-1.97455217e-09 4.55576086e-09 7.46723280e-09] [-1.97455217e-09 -4.55576086e-09 7.46723280e-09] [ 1.97455217e-09 -4.55576086e-09 -7.46723280e-09] [-1.41843035e-09 -2.22355523e-09 8.29524336e-09] [ 1.41843035e-09 -2.22355523e-09 -8.29524336e-09] [ 1.41843035e-09 2.22355523e-09 -8.29524336e-09] [-1.41843035e-09 2.22355523e-09 8.29524336e-09] [-5.56097052e-09 -7.40863644e-10 -1.90975497e-09] [ 5.56097052e-09 -7.40863644e-10 1.90975497e-09] [ 5.56097052e-09 7.40863644e-10 1.90975497e-09] [-5.56097052e-09 7.40863644e-10 -1.90975497e-09] [ 3.41228328e-09 3.43085991e-09 3.08984200e-09] [-3.41228328e-09 3.43085991e-09 -3.08984200e-09] [-3.41228328e-09 -3.43085991e-09 -3.08984200e-09] [ 3.41228328e-09 -3.43085991e-09 3.08984200e-09]] stress = [ 4.70581582e-11 -6.10256732e-13 -5.73441249e-11 -1.70900213e-28 -9.08073760e-11 3.21784690e-29] energy per atom = -6.1071109184384476 =============================================== 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