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 15:07:39 -311.965187 2.276256 BFGS: 1 15:07:39 -312.017191 1.715286 BFGS: 2 15:07:40 -312.422768 1.225229 BFGS: 3 15:07:40 -312.342611 5.383757 BFGS: 4 15:07:41 -312.765613 0.900407 BFGS: 5 15:07:41 -312.830811 0.638216 BFGS: 6 15:07:42 -312.832314 1.610285 BFGS: 7 15:07:42 -312.898443 0.231842 BFGS: 8 15:07:42 -312.913024 0.158729 BFGS: 9 15:07:42 -312.939786 1.612874 BFGS: 10 15:07:42 -312.982538 0.704033 BFGS: 11 15:07:42 -312.979656 0.603808 BFGS: 12 15:07:42 -312.999890 0.172804 BFGS: 13 15:07:43 -313.006321 0.162851 BFGS: 14 15:07:43 -313.012199 0.137239 BFGS: 15 15:07:43 -313.017473 0.079512 BFGS: 16 15:07:43 -313.019961 0.076517 BFGS: 17 15:07:43 -313.021993 0.082307 BFGS: 18 15:07:43 -313.014226 0.157863 BFGS: 19 15:07:44 -313.024558 0.081189 BFGS: 20 15:07:44 -313.025541 0.081413 BFGS: 21 15:07:44 -313.030212 0.068867 BFGS: 22 15:07:45 -313.032353 0.063855 BFGS: 23 15:07:45 -313.033735 0.072364 BFGS: 24 15:07:45 -313.035137 0.061999 BFGS: 25 15:07:46 -313.036694 0.087310 BFGS: 26 15:07:46 -313.037974 0.074473 BFGS: 27 15:07:46 -313.039147 0.063890 BFGS: 28 15:07:46 -313.038914 0.204064 BFGS: 29 15:07:47 -313.041780 0.062491 BFGS: 30 15:07:47 -313.042158 0.059722 BFGS: 31 15:07:48 -313.042569 0.056755 BFGS: 32 15:07:48 -313.043052 0.053959 BFGS: 33 15:07:48 -313.043630 0.052501 BFGS: 34 15:07:49 -313.044275 0.052765 BFGS: 35 15:07:49 -313.045102 0.053136 BFGS: 36 15:07:49 -313.046022 0.052505 BFGS: 37 15:07:50 -313.046757 0.050181 BFGS: 38 15:07:50 -313.047228 0.046559 BFGS: 39 15:07:50 -313.047631 0.044578 BFGS: 40 15:07:51 -313.048241 0.048846 BFGS: 41 15:07:51 -313.049203 0.065784 BFGS: 42 15:07:51 -313.050407 0.063034 BFGS: 43 15:07:52 -313.051412 0.039364 BFGS: 44 15:07:52 -313.052044 0.027777 BFGS: 45 15:07:52 -313.052403 0.023200 BFGS: 46 15:07:53 -313.052591 0.020066 BFGS: 47 15:07:53 -313.052657 0.016212 BFGS: 48 15:07:53 -313.052700 0.014964 BFGS: 49 15:07:54 -313.052775 0.014383 BFGS: 50 15:07:54 -313.052903 0.014060 BFGS: 51 15:07:54 -313.053098 0.018439 BFGS: 52 15:07:55 -313.053358 0.025120 BFGS: 53 15:07:55 -313.053624 0.031304 BFGS: 54 15:07:55 -313.053781 0.025986 BFGS: 55 15:07:56 -313.053804 0.021138 BFGS: 56 15:07:56 -313.053786 0.021252 BFGS: 57 15:07:56 -313.053819 0.022593 BFGS: 58 15:07:56 -313.053981 0.023765 BFGS: 59 15:07:57 -313.054279 0.019256 BFGS: 60 15:07:57 -313.054602 0.012800 BFGS: 61 15:07:57 -313.054859 0.010163 BFGS: 62 15:07:58 -313.055043 0.008343 BFGS: 63 15:07:58 -313.055143 0.008839 BFGS: 64 15:07:59 -313.055149 0.009253 BFGS: 65 15:07:59 -313.055111 0.008573 BFGS: 66 15:07:59 -313.055079 0.007445 BFGS: 67 15:08:00 -313.055062 0.006171 BFGS: 68 15:08:00 -313.055062 0.009538 BFGS: 69 15:08:00 -313.055086 0.014473 BFGS: 70 15:08:00 -313.055130 0.014101 BFGS: 71 15:08:01 -313.055171 0.008495 BFGS: 72 15:08:01 -313.055188 0.007031 BFGS: 73 15:08:01 -313.055190 0.006137 BFGS: 74 15:08:01 -313.055184 0.010160 BFGS: 75 15:08:02 -313.055178 0.009188 BFGS: 76 15:08:02 -313.055181 0.005697 BFGS: 77 15:08:02 -313.055194 0.004416 BFGS: 78 15:08:02 -313.055212 0.005348 BFGS: 79 15:08:03 -313.055229 0.006181 BFGS: 80 15:08:03 -313.055232 0.003893 BFGS: 81 15:08:03 -313.055224 0.002599 BFGS: 82 15:08:03 -313.055213 0.003292 BFGS: 83 15:08:04 -313.055201 0.006374 BFGS: 84 15:08:04 -313.055190 0.008538 BFGS: 85 15:08:04 -313.055194 0.007228 BFGS: 86 15:08:04 -313.055215 0.003677 BFGS: 87 15:08:05 -313.055236 0.001976 BFGS: 88 15:08:05 -313.055249 0.002878 BFGS: 89 15:08:05 -313.055261 0.004431 BFGS: 90 15:08:06 -313.055265 0.004619 BFGS: 91 15:08:06 -313.055252 0.002789 BFGS: 92 15:08:06 -313.055236 0.000903 BFGS: 93 15:08:06 -313.055229 0.000559 BFGS: 94 15:08:07 -313.055226 0.000542 BFGS: 95 15:08:07 -313.055224 0.000778 BFGS: 96 15:08:07 -313.055224 0.000964 BFGS: 97 15:08:07 -313.055227 0.000690 BFGS: 98 15:08:08 -313.055230 0.000320 BFGS: 99 15:08:08 -313.055232 0.000442 BFGS: 100 15:08:08 -313.055233 0.000619 BFGS: 101 15:08:09 -313.055233 0.000657 BFGS: 102 15:08:09 -313.055232 0.000360 BFGS: 103 15:08:09 -313.055231 0.000254 BFGS: 104 15:08:09 -313.055231 0.000261 BFGS: 105 15:08:10 -313.055231 0.000396 BFGS: 106 15:08:10 -313.055232 0.000505 BFGS: 107 15:08:10 -313.055234 0.000374 BFGS: 108 15:08:10 -313.055235 0.000264 BFGS: 109 15:08:11 -313.055235 0.000238 BFGS: 110 15:08:11 -313.055236 0.000315 BFGS: 111 15:08:11 -313.055236 0.000484 BFGS: 112 15:08:12 -313.055236 0.000512 BFGS: 113 15:08:12 -313.055236 0.000296 BFGS: 114 15:08:12 -313.055236 0.000130 BFGS: 115 15:08:13 -313.055236 0.000126 BFGS: 116 15:08:13 -313.055236 0.000210 BFGS: 117 15:08:13 -313.055237 0.000301 BFGS: 118 15:08:13 -313.055237 0.000292 BFGS: 119 15:08:14 -313.055237 0.000153 BFGS: 120 15:08:14 -313.055237 0.000138 BFGS: 121 15:08:14 -313.055237 0.000132 BFGS: 122 15:08:14 -313.055237 0.000212 BFGS: 123 15:08:15 -313.055238 0.000309 BFGS: 124 15:08:15 -313.055239 0.000313 BFGS: 125 15:08:15 -313.055240 0.000175 BFGS: 126 15:08:15 -313.055240 0.000053 BFGS: 127 15:08:16 -313.055240 0.000046 BFGS: 128 15:08:16 -313.055240 0.000040 BFGS: 129 15:08:16 -313.055240 0.000038 BFGS: 130 15:08:16 -313.055240 0.000026 BFGS: 131 15:08:17 -313.055240 0.000008 BFGS: 132 15:08:17 -313.055240 0.000005 BFGS: 133 15:08:17 -313.055240 0.000005 BFGS: 134 15:08:17 -313.055240 0.000005 BFGS: 135 15:08:18 -313.055240 0.000005 BFGS: 136 15:08:18 -313.055240 0.000005 BFGS: 137 15:08:18 -313.055240 0.000007 BFGS: 138 15:08:18 -313.055240 0.000008 BFGS: 139 15:08:19 -313.055240 0.000007 BFGS: 140 15:08:19 -313.055240 0.000003 BFGS: 141 15:08:19 -313.055240 0.000000 BFGS: 142 15:08:19 -313.055240 0.000000 BFGS: 143 15:08:20 -313.055240 0.000000 BFGS: 144 15:08:20 -313.055240 0.000000 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 15:08:25 -293.188852 3.269484 BFGS: 1 15:08:25 -294.639937 2.763749 BFGS: 2 15:08:25 -294.860587 3.900336 BFGS: 3 15:08:26 -295.322971 3.107123 BFGS: 4 15:08:26 -295.447419 3.753043 BFGS: 5 15:08:26 -295.888861 1.510866 BFGS: 6 15:08:27 -296.099822 1.126591 BFGS: 7 15:08:27 -296.225922 1.073823 BFGS: 8 15:08:27 -296.340678 0.477398 BFGS: 9 15:08:28 -296.392505 0.639283 BFGS: 10 15:08:28 -296.454178 0.417809 BFGS: 11 15:08:28 -296.482418 0.357805 BFGS: 12 15:08:28 -296.499504 0.288088 BFGS: 13 15:08:29 -296.516000 0.214015 BFGS: 14 15:08:29 -296.537214 0.225306 BFGS: 15 15:08:29 -296.560616 0.292260 BFGS: 16 15:08:30 -296.595321 0.278067 BFGS: 17 15:08:30 -296.614404 0.230253 BFGS: 18 15:08:30 -296.625588 0.175111 BFGS: 19 15:08:31 -296.639835 0.198519 BFGS: 20 15:08:31 -296.654036 0.217829 BFGS: 21 15:08:31 -296.677165 0.237985 BFGS: 22 15:08:32 -296.691294 0.269437 BFGS: 23 15:08:32 -296.704447 0.267400 BFGS: 24 15:08:32 -296.734051 0.208656 BFGS: 25 15:08:33 -296.756342 0.214657 BFGS: 26 15:08:33 -296.775208 0.227380 BFGS: 27 15:08:33 -296.785841 0.261872 BFGS: 28 15:08:34 -296.803794 0.366434 BFGS: 29 15:08:34 -296.817792 0.233700 BFGS: 30 15:08:34 -296.836507 0.169381 BFGS: 31 15:08:35 -296.844074 0.118489 BFGS: 32 15:08:35 -296.852438 0.117388 BFGS: 33 15:08:35 -296.860786 0.203625 BFGS: 34 15:08:36 -296.868764 0.144862 BFGS: 35 15:08:36 -296.879801 0.080192 BFGS: 36 15:08:36 -296.885443 0.073270 BFGS: 37 15:08:37 -296.889469 0.088691 BFGS: 38 15:08:37 -296.893092 0.092631 BFGS: 39 15:08:37 -296.895982 0.099689 BFGS: 40 15:08:37 -296.898964 0.066184 BFGS: 41 15:08:38 -296.900885 0.067110 BFGS: 42 15:08:38 -296.902583 0.056164 BFGS: 43 15:08:38 -296.905163 0.067049 BFGS: 44 15:08:38 -296.908781 0.080130 BFGS: 45 15:08:39 -296.912482 0.069679 BFGS: 46 15:08:39 -296.915878 0.087721 BFGS: 47 15:08:39 -296.919745 0.091017 BFGS: 48 15:08:40 -296.924543 0.083935 BFGS: 49 15:08:40 -296.928788 0.070308 BFGS: 50 15:08:40 -296.931271 0.060524 BFGS: 51 15:08:41 -296.932522 0.061852 BFGS: 52 15:08:41 -296.933688 0.060289 BFGS: 53 15:08:41 -296.934904 0.042008 BFGS: 54 15:08:41 -296.935835 0.028885 BFGS: 55 15:08:42 -296.936243 0.019585 BFGS: 56 15:08:42 -296.936508 0.019781 BFGS: 57 15:08:42 -296.936800 0.021527 BFGS: 58 15:08:42 -296.937170 0.024590 BFGS: 59 15:08:43 -296.937480 0.061672 BFGS: 60 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436 15:10:02 -297.749642 0.000000 BFGS: 437 15:10:03 -297.749642 0.000000 BFGS: 438 15:10:03 -297.749642 0.000000 BFGS: 439 15:10:03 -297.749642 0.000000 BFGS: 440 15:10:03 -297.749642 0.000000 BFGS: 441 15:10:04 -297.749642 0.000000 BFGS: 442 15:10:04 -297.749642 0.000000 BFGS: 443 15:10:04 -297.749642 0.000000 BFGS: 444 15:10:04 -297.749642 0.000000 BFGS: 445 15:10:05 -297.749642 0.000000 BFGS: 446 15:10:05 -297.749642 0.000000 BFGS: 447 15:10:05 -297.749642 0.000000 BFGS: 448 15:10:05 -297.749642 0.000000 BFGS: 449 15:10:05 -297.749642 0.000000 BFGS: 450 15:10:06 -297.749642 0.000000 BFGS: 451 15:10:06 -297.749642 0.000000 BFGS: 452 15:10:06 -297.749642 0.000000 BFGS: 453 15:10:06 -297.749642 0.000000 BFGS: 454 15:10:06 -297.749642 0.000000 BFGS: 455 15:10:07 -297.749642 0.000000 BFGS: 456 15:10:07 -297.749642 0.000000 BFGS: 457 15:10:07 -297.749642 0.000000 BFGS: 458 15:10:07 -297.749642 0.000000 BFGS: 459 15:10:07 -297.749642 0.000000 BFGS: 460 15:10:08 -297.749642 0.000000 BFGS: 461 15:10:08 -297.749642 0.000000 BFGS: 462 15:10:08 -297.749642 0.000000 BFGS: 463 15:10:08 -297.749642 0.000000 BFGS: 464 15:10:09 -297.749642 0.000000 BFGS: 465 15:10:09 -297.749642 0.000000 BFGS: 466 15:10:09 -297.749642 0.000000 BFGS: 467 15:10:09 -297.749642 0.000000 BFGS: 468 15:10:10 -297.749642 0.000000 BFGS: 469 15:10:10 -297.749642 0.000000 BFGS: 470 15:10:10 -297.749642 0.000000 BFGS: 471 15:10:10 -297.749642 0.000000 BFGS: 472 15:10:11 -297.749642 0.000000 BFGS: 473 15:10:11 -297.749642 0.000000 BFGS: 474 15:10:11 -297.749642 0.000000 BFGS: 475 15:10:11 -297.749642 0.000000 BFGS: 476 15:10:12 -297.749642 0.000000 BFGS: 477 15:10:12 -297.749642 0.000000 BFGS: 478 15:10:12 -297.749642 0.000000 BFGS: 479 15:10:12 -297.749642 0.000000 BFGS: 480 15:10:13 -297.749642 0.000000 BFGS: 481 15:10:13 -297.749642 0.000000 BFGS: 482 15:10:13 -297.749642 0.000000 BFGS: 483 15:10:13 -297.749642 0.000000 BFGS: 484 15:10:14 -297.749642 0.000000 BFGS: 485 15:10:14 -297.749642 0.000000 BFGS: 486 15:10:14 -297.749642 0.000000 BFGS: 487 15:10:14 -297.749642 0.000000 BFGS: 488 15:10:15 -297.749642 0.000000 BFGS: 489 15:10:15 -297.749642 0.000000 BFGS: 490 15:10:15 -297.749642 0.000000 BFGS: 491 15:10:15 -297.749642 0.000000 BFGS: 492 15:10:15 -297.749642 0.000000 BFGS: 493 15:10:16 -297.749642 0.000000 BFGS: 494 15:10:16 -297.749642 0.000000 BFGS: 495 15:10:16 -297.749642 0.000000 BFGS: 496 15:10:16 -297.749642 0.000000 BFGS: 497 15:10:17 -297.749642 0.000000 BFGS: 498 15:10:17 -297.749642 0.000000 BFGS: 499 15:10:17 -297.749642 0.000000 BFGS: 500 15:10:17 -297.749642 0.000000 BFGS: 501 15:10:18 -297.749642 0.000000 BFGS: 502 15:10:18 -297.749642 0.000000 BFGS: 503 15:10:18 -297.749642 0.000000 BFGS: 504 15:10:18 -297.749642 0.000000 BFGS: 505 15:10:18 -297.749642 0.000000 BFGS: 506 15:10:19 -297.749642 0.000000 BFGS: 507 15:10:19 -297.749642 0.000000 BFGS: 508 15:10:19 -297.749642 0.000000 BFGS: 509 15:10:19 -297.749642 0.000000 BFGS: 510 15:10:19 -297.749642 0.000000 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