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 15:58:50 -311.965187 2.276256 BFGS: 1 15:58:51 -312.017191 1.715286 BFGS: 2 15:58:52 -312.422768 1.225229 BFGS: 3 15:58:53 -312.342611 5.383756 BFGS: 4 15:58:54 -312.765613 0.900407 BFGS: 5 15:58:55 -312.830811 0.638216 BFGS: 6 15:58:55 -312.832315 1.610278 BFGS: 7 15:58:56 -312.898443 0.231841 BFGS: 8 15:58:58 -312.913024 0.158729 BFGS: 9 15:58:58 -312.939786 1.612876 BFGS: 10 15:58:59 -312.982539 0.704030 BFGS: 11 15:59:00 -312.979657 0.603806 BFGS: 12 15:59:00 -312.999890 0.172805 BFGS: 13 15:59:01 -313.006321 0.162850 BFGS: 14 15:59:02 -313.012199 0.137239 BFGS: 15 15:59:02 -313.017473 0.079512 BFGS: 16 15:59:03 -313.019961 0.076518 BFGS: 17 15:59:04 -313.021993 0.082306 BFGS: 18 15:59:04 -313.014225 0.157864 BFGS: 19 15:59:05 -313.024558 0.081190 BFGS: 20 15:59:07 -313.025541 0.081412 BFGS: 21 15:59:08 -313.030212 0.068886 BFGS: 22 15:59:09 -313.032353 0.063855 BFGS: 23 15:59:10 -313.033735 0.072363 BFGS: 24 15:59:11 -313.035137 0.061997 BFGS: 25 15:59:12 -313.036694 0.087314 BFGS: 26 15:59:13 -313.037974 0.074476 BFGS: 27 15:59:14 -313.039147 0.063889 BFGS: 28 15:59:15 -313.038915 0.204062 BFGS: 29 15:59:15 -313.041780 0.062492 BFGS: 30 15:59:15 -313.042158 0.059723 BFGS: 31 15:59:16 -313.042569 0.056755 BFGS: 32 15:59:16 -313.043052 0.053959 BFGS: 33 15:59:16 -313.043630 0.052500 BFGS: 34 15:59:16 -313.044275 0.052764 BFGS: 35 15:59:16 -313.045102 0.053135 BFGS: 36 15:59:16 -313.046022 0.052504 BFGS: 37 15:59:16 -313.046757 0.050181 BFGS: 38 15:59:17 -313.047228 0.046560 BFGS: 39 15:59:17 -313.047631 0.044579 BFGS: 40 15:59:17 -313.048241 0.048847 BFGS: 41 15:59:18 -313.049203 0.065790 BFGS: 42 15:59:18 -313.050407 0.063039 BFGS: 43 15:59:19 -313.051412 0.039362 BFGS: 44 15:59:20 -313.052044 0.027777 BFGS: 45 15:59:21 -313.052403 0.023200 BFGS: 46 15:59:21 -313.052592 0.020043 BFGS: 47 15:59:22 -313.052657 0.016192 BFGS: 48 15:59:23 -313.052700 0.014954 BFGS: 49 15:59:23 -313.052775 0.014385 BFGS: 50 15:59:23 -313.052903 0.014060 BFGS: 51 15:59:24 -313.053098 0.018428 BFGS: 52 15:59:25 -313.053358 0.025127 BFGS: 53 15:59:25 -313.053623 0.031304 BFGS: 54 15:59:25 -313.053781 0.025981 BFGS: 55 15:59:25 -313.053804 0.021141 BFGS: 56 15:59:25 -313.053786 0.021252 BFGS: 57 15:59:25 -313.053819 0.022597 BFGS: 58 15:59:26 -313.053981 0.023774 BFGS: 59 15:59:26 -313.054279 0.019258 BFGS: 60 15:59:26 -313.054602 0.012798 BFGS: 61 15:59:26 -313.054859 0.010142 BFGS: 62 15:59:26 -313.055043 0.008344 BFGS: 63 15:59:26 -313.055143 0.008837 BFGS: 64 15:59:27 -313.055149 0.009252 BFGS: 65 15:59:27 -313.055111 0.008575 BFGS: 66 15:59:28 -313.055079 0.007444 BFGS: 67 15:59:28 -313.055062 0.006172 BFGS: 68 15:59:29 -313.055062 0.009572 BFGS: 69 15:59:30 -313.055086 0.014431 BFGS: 70 15:59:31 -313.055130 0.014150 BFGS: 71 15:59:32 -313.055171 0.008545 BFGS: 72 15:59:32 -313.055188 0.007032 BFGS: 73 15:59:34 -313.055190 0.006176 BFGS: 74 15:59:34 -313.055184 0.010098 BFGS: 75 15:59:35 -313.055178 0.009247 BFGS: 76 15:59:36 -313.055181 0.005638 BFGS: 77 15:59:38 -313.055194 0.004414 BFGS: 78 15:59:38 -313.055212 0.005360 BFGS: 79 15:59:39 -313.055229 0.006159 BFGS: 80 15:59:40 -313.055232 0.003884 BFGS: 81 15:59:41 -313.055224 0.002600 BFGS: 82 15:59:42 -313.055213 0.003305 BFGS: 83 15:59:43 -313.055201 0.006318 BFGS: 84 15:59:44 -313.055190 0.008544 BFGS: 85 15:59:45 -313.055194 0.007235 BFGS: 86 15:59:46 -313.055216 0.003679 BFGS: 87 15:59:48 -313.055236 0.001968 BFGS: 88 15:59:48 -313.055249 0.002876 BFGS: 89 15:59:49 -313.055261 0.004426 BFGS: 90 15:59:49 -313.055264 0.004618 BFGS: 91 15:59:49 -313.055252 0.002791 BFGS: 92 15:59:50 -313.055236 0.000898 BFGS: 93 15:59:51 -313.055229 0.000559 BFGS: 94 15:59:52 -313.055226 0.000542 BFGS: 95 15:59:54 -313.055224 0.000778 BFGS: 96 15:59:55 -313.055224 0.000967 BFGS: 97 15:59:55 -313.055227 0.000689 BFGS: 98 15:59:56 -313.055230 0.000320 BFGS: 99 15:59:57 -313.055232 0.000443 BFGS: 100 15:59:58 -313.055233 0.000619 BFGS: 101 15:59:59 -313.055233 0.000658 BFGS: 102 16:00:00 -313.055232 0.000361 BFGS: 103 16:00:01 -313.055231 0.000254 BFGS: 104 16:00:01 -313.055231 0.000261 BFGS: 105 16:00:02 -313.055231 0.000396 BFGS: 106 16:00:03 -313.055232 0.000506 BFGS: 107 16:00:04 -313.055234 0.000375 BFGS: 108 16:00:05 -313.055235 0.000264 BFGS: 109 16:00:06 -313.055235 0.000238 BFGS: 110 16:00:07 -313.055236 0.000314 BFGS: 111 16:00:08 -313.055236 0.000484 BFGS: 112 16:00:09 -313.055236 0.000512 BFGS: 113 16:00:10 -313.055236 0.000296 BFGS: 114 16:00:11 -313.055236 0.000130 BFGS: 115 16:00:13 -313.055236 0.000126 BFGS: 116 16:00:14 -313.055236 0.000209 BFGS: 117 16:00:15 -313.055237 0.000300 BFGS: 118 16:00:16 -313.055237 0.000291 BFGS: 119 16:00:17 -313.055237 0.000154 BFGS: 120 16:00:18 -313.055237 0.000138 BFGS: 121 16:00:19 -313.055237 0.000132 BFGS: 122 16:00:20 -313.055237 0.000211 BFGS: 123 16:00:22 -313.055238 0.000308 BFGS: 124 16:00:23 -313.055239 0.000312 BFGS: 125 16:00:24 -313.055240 0.000176 BFGS: 126 16:00:25 -313.055240 0.000053 BFGS: 127 16:00:26 -313.055240 0.000046 BFGS: 128 16:00:28 -313.055240 0.000040 BFGS: 129 16:00:29 -313.055240 0.000039 BFGS: 130 16:00:30 -313.055240 0.000026 BFGS: 131 16:00:31 -313.055240 0.000008 BFGS: 132 16:00:33 -313.055240 0.000005 BFGS: 133 16:00:34 -313.055240 0.000005 BFGS: 134 16:00:35 -313.055240 0.000005 BFGS: 135 16:00:36 -313.055240 0.000005 BFGS: 136 16:00:36 -313.055240 0.000005 BFGS: 137 16:00:38 -313.055240 0.000007 BFGS: 138 16:00:39 -313.055240 0.000009 BFGS: 139 16:00:41 -313.055240 0.000007 BFGS: 140 16:00:42 -313.055240 0.000003 BFGS: 141 16:00:43 -313.055240 0.000000 BFGS: 142 16:00:44 -313.055240 0.000000 BFGS: 143 16:00:44 -313.055240 0.000000 BFGS: 144 16:00:45 -313.055240 0.000000 BFGS: 145 16:00:46 -313.055240 0.000000 BFGS: 146 16:00:47 -313.055240 0.000000 Minimization converged after 146 steps. Maximum force component: 8.042210840788502e-09 eV/Angstrom Maximum stress component: 1.1208435783749544e-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 = [[0.56164621 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 0.01560006] [0.74676716 0.95959611 0.48439994] [0.74676716 0.54040389 0.98439994] [0.25323284 0.04040389 0.51560006] [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([[7.302637934498241, -8.005644457619106e-20, 0.0494872117796267], [-1.5310705546841913e-19, 12.500397887819299, -8.588152938696986e-19], [-3.6130807138061036, -3.9953403374809717e-19, 6.205714330049491]]) forces = [[-1.55936052e-09 -1.61499251e-09 9.72269537e-10] [ 1.55936052e-09 -1.61499251e-09 -9.72269537e-10] [ 1.55936052e-09 1.61499251e-09 -9.72269537e-10] [-1.55936052e-09 1.61499251e-09 9.72269537e-10] [-4.93735551e-09 -2.14031736e-09 -6.53897325e-11] [ 4.93735551e-09 -2.14031736e-09 6.53897325e-11] [ 4.93735551e-09 2.14031736e-09 6.53897325e-11] [-4.93735551e-09 2.14031736e-09 -6.53897325e-11] [ 1.16617287e-09 5.56591968e-09 5.95306414e-10] [-1.16617287e-09 5.56591968e-09 -5.95306414e-10] [-1.16617287e-09 -5.56591968e-09 -5.95306414e-10] [ 1.16617287e-09 -5.56591968e-09 5.95306414e-10] [ 2.16052253e-09 -7.02477019e-09 5.95548953e-10] [-2.16052253e-09 -7.02477019e-09 -5.95548953e-10] [-2.16052253e-09 7.02477019e-09 -5.95548953e-10] [ 2.16052253e-09 7.02477019e-09 5.95548953e-10] [-3.37426298e-09 1.61666331e-09 2.19751665e-10] [ 3.37426298e-09 1.61666331e-09 -2.19751665e-10] [ 3.37426298e-09 -1.61666331e-09 -2.19751665e-10] [-3.37426298e-09 -1.61666331e-09 2.19751665e-10] [ 1.57557539e-10 2.79736301e-10 1.96634782e-09] [-1.57557539e-10 2.79736301e-10 -1.96634782e-09] [-1.57557539e-10 -2.79736301e-10 -1.96634782e-09] [ 1.57557539e-10 -2.79736301e-10 1.96634782e-09] [ 2.58189796e-09 3.34881769e-09 1.68287227e-09] [-2.58189796e-09 3.34881769e-09 -1.68287227e-09] [-2.58189796e-09 -3.34881769e-09 -1.68287227e-09] [ 2.58189796e-09 -3.34881769e-09 1.68287227e-09] [ 4.34171039e-09 -4.23992436e-10 -8.04221084e-09] [-4.34171039e-09 -4.23992436e-10 8.04221084e-09] [-4.34171039e-09 4.23992436e-10 8.04221084e-09] [ 4.34171039e-09 4.23992436e-10 -8.04221084e-09] [-2.56740588e-09 1.83463020e-09 -5.65623831e-09] [ 2.56740588e-09 1.83463020e-09 5.65623831e-09] [ 2.56740588e-09 -1.83463020e-09 5.65623831e-09] [-2.56740588e-09 -1.83463020e-09 -5.65623831e-09] [-4.32183025e-09 -2.69321869e-09 -5.25214835e-09] [ 4.32183025e-09 -2.69321869e-09 5.25214835e-09] [ 4.32183025e-09 2.69321869e-09 5.25214835e-09] [-4.32183025e-09 2.69321869e-09 -5.25214835e-09] [ 2.83771412e-09 -1.49475720e-09 6.06624159e-09] [-2.83771412e-09 -1.49475720e-09 -6.06624159e-09] [-2.83771412e-09 1.49475720e-09 -6.06624159e-09] [ 2.83771412e-09 1.49475720e-09 6.06624159e-09] [ 3.06895202e-09 5.74897527e-10 5.91202990e-09] [-3.06895202e-09 5.74897527e-10 -5.91202990e-09] [-3.06895202e-09 -5.74897527e-10 -5.91202990e-09] [ 3.06895202e-09 -5.74897527e-10 5.91202990e-09]] stress = [ 2.17716219e-11 -1.12084358e-10 -6.93452777e-11 9.20825292e-31 -2.67730015e-11 3.92103055e-30] energy per atom = -6.425977545586295 =============================================== ==== 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 16:01:02 -293.188852 3.269484 BFGS: 1 16:01:03 -294.639937 2.763749 BFGS: 2 16:01:03 -294.860587 3.900336 BFGS: 3 16:01:03 -295.322971 3.107123 BFGS: 4 16:01:04 -295.447419 3.753043 BFGS: 5 16:01:04 -295.888861 1.510866 BFGS: 6 16:01:04 -296.099822 1.126592 BFGS: 7 16:01:05 -296.225922 1.073823 BFGS: 8 16:01:06 -296.340678 0.477399 BFGS: 9 16:01:06 -296.392505 0.639282 BFGS: 10 16:01:07 -296.454178 0.417809 BFGS: 11 16:01:07 -296.482418 0.357805 BFGS: 12 16:01:08 -296.499504 0.288087 BFGS: 13 16:01:09 -296.516000 0.214015 BFGS: 14 16:01:09 -296.537214 0.225306 BFGS: 15 16:01:10 -296.560616 0.292261 BFGS: 16 16:01:10 -296.595321 0.278068 BFGS: 17 16:01:11 -296.614404 0.230253 BFGS: 18 16:01:12 -296.625588 0.175111 BFGS: 19 16:01:13 -296.639835 0.198519 BFGS: 20 16:01:13 -296.654036 0.217829 BFGS: 21 16:01:14 -296.677165 0.237984 BFGS: 22 16:01:14 -296.691294 0.269438 BFGS: 23 16:01:15 -296.704447 0.267409 BFGS: 24 16:01:16 -296.734051 0.208645 BFGS: 25 16:01:16 -296.756341 0.214683 BFGS: 26 16:01:17 -296.775208 0.227418 BFGS: 27 16:01:17 -296.785841 0.261876 BFGS: 28 16:01:18 -296.803793 0.366482 BFGS: 29 16:01:18 -296.817791 0.233624 BFGS: 30 16:01:19 -296.836511 0.169296 BFGS: 31 16:01:19 -296.844074 0.118477 BFGS: 32 16:01:20 -296.852440 0.117384 BFGS: 33 16:01:21 -296.860791 0.203504 BFGS: 34 16:01:21 -296.868765 0.144809 BFGS: 35 16:01:21 -296.879813 0.080163 BFGS: 36 16:01:22 -296.885447 0.073287 BFGS: 37 16:01:23 -296.889473 0.088709 BFGS: 38 16:01:24 -296.893096 0.092659 BFGS: 39 16:01:26 -296.895987 0.099714 BFGS: 40 16:01:26 -296.898967 0.066192 BFGS: 41 16:01:27 -296.900887 0.067101 BFGS: 42 16:01:28 -296.902585 0.056145 BFGS: 43 16:01:29 -296.905167 0.067051 BFGS: 44 16:01:30 -296.908787 0.080078 BFGS: 45 16:01:31 -296.912486 0.069679 BFGS: 46 16:01:31 -296.915881 0.087745 BFGS: 47 16:01:32 -296.919750 0.091019 BFGS: 48 16:01:32 -296.924549 0.083918 BFGS: 49 16:01:32 -296.928791 0.070272 BFGS: 50 16:01:32 -296.931272 0.060525 BFGS: 51 16:01:33 -296.932524 0.061835 BFGS: 52 16:01:33 -296.933690 0.060282 BFGS: 53 16:01:33 -296.934906 0.041986 BFGS: 54 16:01:33 -296.935836 0.028867 BFGS: 55 16:01:33 -296.936243 0.019566 BFGS: 56 16:01:33 -296.936508 0.019789 BFGS: 57 16:01:33 -296.936801 0.021529 BFGS: 58 16:01:34 -296.937170 0.024602 BFGS: 59 16:01:34 -296.937480 0.061665 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0.161822 BFGS: 361 16:04:42 -297.809879 0.152398 BFGS: 362 16:04:42 -297.811397 0.142079 BFGS: 363 16:04:43 -297.812810 0.131075 BFGS: 364 16:04:43 -297.814110 0.119527 BFGS: 365 16:04:44 -297.815292 0.107589 BFGS: 366 16:04:44 -297.816353 0.095361 BFGS: 367 16:04:44 -297.817291 0.082959 BFGS: 368 16:04:45 -297.818106 0.070455 BFGS: 369 16:04:45 -297.818797 0.057952 BFGS: 370 16:04:46 -297.819368 0.045517 BFGS: 371 16:04:46 -297.819821 0.033293 BFGS: 372 16:04:47 -297.820160 0.024328 BFGS: 373 16:04:47 -297.820392 0.024673 BFGS: 374 16:04:48 -297.820527 0.024885 BFGS: 375 16:04:48 -297.820574 0.024744 BFGS: 376 16:04:49 -297.820589 0.024748 BFGS: 377 16:04:49 -297.820593 0.024367 BFGS: 378 16:04:50 -297.820584 0.025302 BFGS: 379 16:04:50 -297.820582 0.024216 BFGS: 380 16:04:50 -297.820580 0.024302 BFGS: 381 16:04:51 -297.820573 0.024545 BFGS: 382 16:04:51 -297.820573 0.024615 BFGS: 383 16:04:52 -297.820573 0.024702 BFGS: 384 16:04:52 -297.820575 0.024711 BFGS: 385 16:04:53 -297.820578 0.024689 BFGS: 386 16:04:53 -297.820585 0.024621 BFGS: 387 16:04:54 -297.820594 0.024513 BFGS: 388 16:04:54 -297.820614 0.024589 BFGS: 389 16:04:55 -297.820650 0.025667 BFGS: 390 16:04:55 -297.820727 0.029564 BFGS: 391 16:04:56 -297.820887 0.045352 BFGS: 392 16:04:56 -297.821241 0.070275 BFGS: 393 16:04:57 -297.821905 0.100821 BFGS: 394 16:04:57 -297.822822 0.123423 BFGS: 395 16:04:58 -297.824653 0.137714 BFGS: 396 16:04:58 -297.825569 0.147275 BFGS: 397 16:04:59 -297.826734 0.149396 BFGS: 398 16:04:59 -297.828092 0.147018 BFGS: 399 16:05:00 -297.829521 0.140034 BFGS: 400 16:05:00 -297.830957 0.130624 BFGS: 401 16:05:01 -297.832346 0.122471 BFGS: 402 16:05:01 -297.833660 0.112782 BFGS: 403 16:05:02 -297.834722 0.102771 BFGS: 404 16:05:02 -297.835534 0.079238 BFGS: 405 16:05:02 -297.836053 0.057777 BFGS: 406 16:05:02 -297.836244 0.053604 BFGS: 407 16:05:02 -297.836749 0.044197 BFGS: 408 16:05:02 -297.837090 0.048397 BFGS: 409 16:05:02 -297.837447 0.068519 BFGS: 410 16:05:03 -297.837840 0.086474 BFGS: 411 16:05:03 -297.838296 0.100094 BFGS: 412 16:05:04 -297.838805 0.109036 BFGS: 413 16:05:04 -297.839376 0.113352 BFGS: 414 16:05:05 -297.839941 0.112423 BFGS: 415 16:05:05 -297.840463 0.106653 BFGS: 416 16:05:06 -297.840933 0.096109 BFGS: 417 16:05:06 -297.841344 0.080376 BFGS: 418 16:05:07 -297.841675 0.058103 BFGS: 419 16:05:07 -297.841895 0.024206 BFGS: 420 16:05:07 -297.841922 0.018601 BFGS: 421 16:05:08 -297.841922 0.019710 BFGS: 422 16:05:08 -297.841915 0.019781 BFGS: 423 16:05:09 -297.841904 0.019928 BFGS: 424 16:05:09 -297.841900 0.019926 BFGS: 425 16:05:10 -297.841890 0.020013 BFGS: 426 16:05:10 -297.841885 0.020032 BFGS: 427 16:05:11 -297.841875 0.020134 BFGS: 428 16:05:11 -297.841864 0.020269 BFGS: 429 16:05:12 -297.841856 0.020527 BFGS: 430 16:05:12 -297.841858 0.022646 BFGS: 431 16:05:13 -297.841907 0.028386 BFGS: 432 16:05:13 -297.842073 0.036950 BFGS: 433 16:05:14 -297.842446 0.050910 BFGS: 434 16:05:14 -297.842952 0.058390 BFGS: 435 16:05:15 -297.843573 0.060445 BFGS: 436 16:05:15 -297.844257 0.057812 BFGS: 437 16:05:16 -297.844949 0.050998 BFGS: 438 16:05:16 -297.845578 0.040423 BFGS: 439 16:05:17 -297.846068 0.026212 BFGS: 440 16:05:17 -297.846324 0.007938 BFGS: 441 16:05:18 -297.846350 0.004253 BFGS: 442 16:05:18 -297.846359 0.001844 BFGS: 443 16:05:19 -297.846370 0.000802 BFGS: 444 16:05:19 -297.846368 0.000275 BFGS: 445 16:05:20 -297.846369 0.000104 BFGS: 446 16:05:20 -297.846368 0.000042 BFGS: 447 16:05:21 -297.846368 0.000015 BFGS: 448 16:05:21 -297.846369 0.000008 BFGS: 449 16:05:22 -297.846369 0.000001 BFGS: 450 16:05:22 -297.846369 0.000001 BFGS: 451 16:05:23 -297.846369 0.000000 BFGS: 452 16:05:24 -297.846369 0.000000 BFGS: 453 16:05:24 -297.846369 0.000000 BFGS: 454 16:05:24 -297.846369 0.000000 BFGS: 455 16:05:24 -297.846369 0.000000 Minimization converged after 455 steps. Maximum force component: 8.460916414135863e-09 eV/Angstrom Maximum stress component: 4.308264583360914e-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 = [[0.33947063 0.31165894 0.06661763] [0.66052937 0.81165894 0.43338237] [0.66052937 0.68834106 0.93338237] [0.33947063 0.18834106 0.56661763] [0.53021021 0.33139857 0.80591078] [0.46978979 0.83139857 0.69408922] [0.46978979 0.66860143 0.19408922] [0.53021021 0.16860143 0.30591078] [0.94367804 0.3257268 0.39800058] [0.05632196 0.8257268 0.10199942] [0.05632196 0.6742732 0.60199942] [0.94367804 0.1742732 0.89800058] [0.54975693 0.3525753 0.01189357] [0.45024307 0.8525753 0.48810643] [0.45024307 0.6474247 0.98810643] [0.54975693 0.1474247 0.51189357] [0.57278628 0.38781373 0.43953036] [0.42721372 0.88781373 0.06046964] [0.42721372 0.61218627 0.56046964] [0.57278628 0.11218627 0.93953036] [0.61469437 0.49091865 0.19516462] [0.38530563 0.99091865 0.30483538] [0.38530563 0.50908135 0.80483538] [0.61469437 0.00908135 0.69516462] [0.39675744 0.3740935 0.53685501] [0.60324256 0.8740935 0.96314499] [0.60324256 0.6259065 0.46314499] [0.39675744 0.1259065 0.03685501] [0.97154975 0.44130705 0.14548511] [0.02845025 0.94130705 0.35451489] [0.02845025 0.55869295 0.85451489] [0.97154975 0.05869295 0.64548511] [0.61300608 0.37290274 0.16825485] [0.38699392 0.87290274 0.33174515] [0.38699392 0.62709726 0.83174515] [0.61300608 0.12709726 0.66825485] [0.30252065 0.38932672 0.36410766] [0.69747935 0.88932672 0.13589234] [0.69747935 0.61067328 0.63589234] [0.30252065 0.11067328 0.86410766] [0.60497152 0.41119015 0.93901785] [0.39502848 0.91119015 0.56098215] [0.39502848 0.58880985 0.06098215] [0.60497152 0.08880985 0.43901785] [0.30125314 0.30510532 0.57677557] [0.69874686 0.80510532 0.92322443] [0.69874686 0.69489468 0.42322443] [0.30125314 0.19489468 0.07677557]] cellpar = Cell([[8.784895183723691, -2.4459649381860517e-18, -0.251544957994518], [-4.6821886486443445e-18, 13.337007507652476, -1.0863865451942893e-17], [-11.221176698857297, -2.1405020238640717e-18, 6.6416771009125215]]) forces = [[-3.90148637e-09 3.04337446e-09 -2.43583026e-09] [ 3.90148637e-09 3.04337446e-09 2.43583026e-09] [ 3.90148637e-09 -3.04337446e-09 2.43583026e-09] [-3.90148637e-09 -3.04337446e-09 -2.43583026e-09] [ 1.73560992e-09 -3.45561715e-09 5.22107441e-10] [-1.73560992e-09 -3.45561715e-09 -5.22107441e-10] [-1.73560992e-09 3.45561715e-09 -5.22107441e-10] [ 1.73560992e-09 3.45561715e-09 5.22107441e-10] [-1.64313884e-09 -3.48662604e-09 7.00209909e-09] [ 1.64313884e-09 -3.48662604e-09 -7.00209909e-09] [ 1.64313884e-09 3.48662604e-09 -7.00209909e-09] [-1.64313884e-09 3.48662604e-09 7.00209909e-09] [-3.66639555e-09 -4.18296383e-09 -1.72767479e-09] [ 3.66639555e-09 -4.18296383e-09 1.72767479e-09] [ 3.66639555e-09 4.18296383e-09 1.72767479e-09] [-3.66639555e-09 4.18296383e-09 -1.72767479e-09] [ 6.00603852e-09 -8.76891369e-10 2.27559308e-09] [-6.00603852e-09 -8.76891369e-10 -2.27559308e-09] [-6.00603852e-09 8.76891369e-10 -2.27559308e-09] [ 6.00603852e-09 8.76891369e-10 2.27559308e-09] [ 2.72295691e-09 -3.36029220e-09 8.26379497e-09] [-2.72295691e-09 -3.36029220e-09 -8.26379497e-09] [-2.72295691e-09 3.36029220e-09 -8.26379497e-09] [ 2.72295691e-09 3.36029220e-09 8.26379497e-09] [-4.49654504e-09 4.12977814e-10 8.34687613e-09] [ 4.49654504e-09 4.12977814e-10 -8.34687613e-09] [ 4.49654504e-09 -4.12977814e-10 -8.34687613e-09] [-4.49654504e-09 -4.12977814e-10 8.34687613e-09] [ 3.81638774e-10 7.61822052e-09 -3.39507289e-09] [-3.81638774e-10 7.61822052e-09 3.39507289e-09] [-3.81638774e-10 -7.61822052e-09 3.39507289e-09] [ 3.81638774e-10 -7.61822052e-09 -3.39507289e-09] [-1.19229256e-09 4.00063063e-09 -3.92641231e-09] [ 1.19229256e-09 4.00063063e-09 3.92641231e-09] [ 1.19229256e-09 -4.00063063e-09 3.92641231e-09] [-1.19229256e-09 -4.00063063e-09 -3.92641231e-09] [ 8.46091641e-09 -1.10974848e-09 1.65091845e-09] [-8.46091641e-09 -1.10974848e-09 -1.65091845e-09] [-8.46091641e-09 1.10974848e-09 -1.65091845e-09] [ 8.46091641e-09 1.10974848e-09 1.65091845e-09] [ 3.70334393e-09 -1.90756850e-09 -2.80955694e-09] [-3.70334393e-09 -1.90756850e-09 2.80955694e-09] [-3.70334393e-09 1.90756850e-09 2.80955694e-09] [ 3.70334393e-09 1.90756850e-09 -2.80955694e-09] [-2.18106149e-09 2.02845076e-09 3.36963276e-10] [ 2.18106149e-09 2.02845076e-09 -3.36963276e-10] [ 2.18106149e-09 -2.02845076e-09 -3.36963276e-10] [-2.18106149e-09 -2.02845076e-09 3.36963276e-10]] stress = [-3.39851312e-10 -2.61894990e-10 -4.30826458e-10 -2.77737617e-26 -2.34254505e-11 -1.50207387e-27] energy per atom = -6.109126056849216 =============================================== 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