element(s): ['O', 'Si'] AFLOW prototype label: A2B_aP18_1_12a_6a Parameter names: ['a', 'b/a', 'c/a', 'alpha', 'beta', 'gamma', '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', 'x13', 'y13', 'z13', 'x14', 'y14', 'z14', 'x15', 'y15', 'z15', 'x16', 'y16', 'z16', 'x17', 'y17', 'z17', 'x18', 'y18', 'z18'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.5984', '0.87010487', '0.9429104', '76.7813', '118.1175', '78.8417', '0.15206517', '0.19578158', '0.90494273', '0.62962495', '0.96013063', '0.53654995', '0.30700569', '0.41729827', '0.2345875', '0.17222784', '0.56422362', '0.57303992', '0.6567716', '0.53258717', '0.78474455', '0.053493454', '0.067225853', '0.42790394', '0.78224467', '0.4564598', '0.4393908', '0.41373782', '0.15443436', '0.70511926', '0.85864819', '0.83424838', '0.060484695', '0.58091172', '0.22304174', '0.11875363', '0.31579265', '0.82282857', '0.27668212', '0.44483862', '0.73697427', '0.95020435', '0.48625355', '0.57987629', '0.23149121', '0.072724', '0.2635263', '0.60011493', '0.40005528', '0.13137364', '0.21703665', '0.48116549', '0.38687669', '0.81627269', '0.079829309', '0.8358008', '0.32195175', '0.61330998', '0.83631204', '0.80246267'] model name: Tersoff_LAMMPS_MunetohMotookaMoriguchi_2007_SiO__MO_501246546792_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.15206517 0.19578158 0.90494273] [0.62962495 0.96013063 0.53654995] [0.30700569 0.41729827 0.2345875 ] [0.17222784 0.56422362 0.57303992] [0.6567716 0.53258717 0.78474455] [0.05349345 0.06722585 0.42790394] [0.78224467 0.4564598 0.4393908 ] [0.41373782 0.15443436 0.70511926] [0.85864819 0.83424838 0.06048469] [0.58091172 0.22304174 0.11875363] [0.31579265 0.82282857 0.27668212] [0.44483862 0.73697427 0.95020435] [0.48625355 0.57987629 0.23149121] [0.072724 0.2635263 0.60011493] [0.40005528 0.13137364 0.21703665] [0.48116549 0.38687669 0.81627269] [0.07982931 0.8358008 0.32195175] [0.61330998 0.83631204 0.80246267]] spacegroup = 1 cell = [[6.5984, 0, 0], [1.1110584338199, 5.6327679560441, 0], [-2.9321707992813, 2.0284882580256, 5.0987410878465]] ========================================= Step Time Energy fmax BFGS: 0 14:59:47 -109.775961 13.398766 BFGS: 1 14:59:47 -111.340651 5.031926 BFGS: 2 14:59:47 -112.753033 4.124989 BFGS: 3 14:59:47 -113.752970 3.123666 BFGS: 4 14:59:47 -114.503166 2.455612 BFGS: 5 14:59:47 -115.014184 2.120117 BFGS: 6 14:59:47 -115.337197 1.620609 BFGS: 7 14:59:47 -115.571290 1.140110 BFGS: 8 14:59:47 -115.709665 7.851393 BFGS: 9 14:59:47 -115.817041 2.538296 BFGS: 10 14:59:47 -115.907521 1.788408 BFGS: 11 14:59:47 -116.079420 1.032962 BFGS: 12 14:59:47 -116.165796 0.960825 BFGS: 13 14:59:47 -116.150673 11.358973 BFGS: 14 14:59:47 -116.251720 1.146463 BFGS: 15 14:59:47 -116.262726 4.353358 BFGS: 16 14:59:47 -116.239372 1.880198 BFGS: 17 14:59:47 -116.310543 0.383343 BFGS: 18 14:59:47 -116.320028 0.241560 BFGS: 19 14:59:47 -116.332421 0.292099 BFGS: 20 14:59:47 -116.344705 0.233321 BFGS: 21 14:59:47 -116.355882 0.284179 BFGS: 22 14:59:47 -116.365521 0.294481 BFGS: 23 14:59:47 -116.372055 0.209727 BFGS: 24 14:59:47 -116.376773 0.229165 BFGS: 25 14:59:47 -116.380933 0.271932 BFGS: 26 14:59:47 -116.386982 0.279410 BFGS: 27 14:59:47 -116.394807 0.229015 BFGS: 28 14:59:47 -116.402859 0.207908 BFGS: 29 14:59:47 -116.409257 0.205122 BFGS: 30 14:59:47 -116.414012 0.188279 BFGS: 31 14:59:47 -116.418094 0.227597 BFGS: 32 14:59:47 -116.422376 0.203686 BFGS: 33 14:59:47 -116.426253 0.142381 BFGS: 34 14:59:47 -116.429179 0.119442 BFGS: 35 14:59:47 -116.431471 0.096108 BFGS: 36 14:59:47 -116.433558 0.117016 BFGS: 37 14:59:47 -116.435521 0.116247 BFGS: 38 14:59:47 -116.437272 0.101830 BFGS: 39 14:59:47 -116.438694 0.081881 BFGS: 40 14:59:47 -116.439869 0.085249 BFGS: 41 14:59:47 -116.440894 0.078003 BFGS: 42 14:59:47 -116.441774 0.077817 BFGS: 43 14:59:47 -116.442540 0.065858 BFGS: 44 14:59:47 -116.443222 0.072601 BFGS: 45 14:59:47 -116.443803 0.055981 BFGS: 46 14:59:47 -116.444295 0.046419 BFGS: 47 14:59:47 -116.444733 0.057828 BFGS: 48 14:59:47 -116.445181 0.055917 BFGS: 49 14:59:47 -116.445695 0.061187 BFGS: 50 14:59:47 -116.446279 0.049944 BFGS: 51 14:59:47 -116.446822 0.054885 BFGS: 52 14:59:47 -116.447234 0.066261 BFGS: 53 14:59:47 -116.447553 0.067281 BFGS: 54 14:59:47 -116.447870 0.065302 BFGS: 55 14:59:47 -116.448203 0.051706 BFGS: 56 14:59:47 -116.448472 0.034053 BFGS: 57 14:59:47 -116.448634 0.030857 BFGS: 58 14:59:47 -116.448745 0.030005 BFGS: 59 14:59:47 -116.448866 0.029535 BFGS: 60 14:59:47 -116.449008 0.027413 BFGS: 61 14:59:47 -116.449136 0.025714 BFGS: 62 14:59:47 -116.449230 0.025521 BFGS: 63 14:59:47 -116.449309 0.025428 BFGS: 64 14:59:47 -116.449392 0.021702 BFGS: 65 14:59:47 -116.449475 0.023026 BFGS: 66 14:59:47 -116.449543 0.022776 BFGS: 67 14:59:47 -116.449598 0.021589 BFGS: 68 14:59:47 -116.449658 0.027708 BFGS: 69 14:59:47 -116.449731 0.026769 BFGS: 70 14:59:47 -116.449805 0.026604 BFGS: 71 14:59:47 -116.449867 0.021312 BFGS: 72 14:59:47 -116.449915 0.016734 BFGS: 73 14:59:47 -116.449960 0.019056 BFGS: 74 14:59:47 -116.450007 0.019475 BFGS: 75 14:59:47 -116.450054 0.016823 BFGS: 76 14:59:47 -116.450102 0.017475 BFGS: 77 14:59:47 -116.450149 0.019194 BFGS: 78 14:59:48 -116.450186 0.018178 BFGS: 79 14:59:48 -116.450208 0.010779 BFGS: 80 14:59:48 -116.450221 0.006765 BFGS: 81 14:59:48 -116.450232 0.008913 BFGS: 82 14:59:48 -116.450245 0.013212 BFGS: 83 14:59:48 -116.450256 0.011244 BFGS: 84 14:59:48 -116.450263 0.005955 BFGS: 85 14:59:48 -116.450267 0.004631 BFGS: 86 14:59:48 -116.450271 0.006186 BFGS: 87 14:59:48 -116.450276 0.007555 BFGS: 88 14:59:48 -116.450280 0.005677 BFGS: 89 14:59:48 -116.450283 0.004651 BFGS: 90 14:59:48 -116.450286 0.003712 BFGS: 91 14:59:48 -116.450288 0.003494 BFGS: 92 14:59:48 -116.450289 0.003162 BFGS: 93 14:59:48 -116.450291 0.002469 BFGS: 94 14:59:48 -116.450292 0.002129 BFGS: 95 14:59:48 -116.450293 0.002151 BFGS: 96 14:59:48 -116.450293 0.001964 BFGS: 97 14:59:48 -116.450294 0.001884 BFGS: 98 14:59:48 -116.450295 0.001794 BFGS: 99 14:59:48 -116.450295 0.001446 BFGS: 100 14:59:48 -116.450296 0.001595 BFGS: 101 14:59:48 -116.450296 0.001645 BFGS: 102 14:59:48 -116.450297 0.001945 BFGS: 103 14:59:48 -116.450297 0.002407 BFGS: 104 14:59:48 -116.450298 0.002002 BFGS: 105 14:59:48 -116.450299 0.001894 BFGS: 106 14:59:48 -116.450299 0.002044 BFGS: 107 14:59:48 -116.450300 0.002866 BFGS: 108 14:59:48 -116.450301 0.002818 BFGS: 109 14:59:48 -116.450302 0.002069 BFGS: 110 14:59:49 -116.450302 0.002087 BFGS: 111 14:59:49 -116.450303 0.002612 BFGS: 112 14:59:49 -116.450304 0.003611 BFGS: 113 14:59:49 -116.450305 0.003399 BFGS: 114 14:59:49 -116.450306 0.002133 BFGS: 115 14:59:49 -116.450306 0.001649 BFGS: 116 14:59:49 -116.450307 0.001835 BFGS: 117 14:59:49 -116.450307 0.002156 BFGS: 118 14:59:49 -116.450307 0.001748 BFGS: 119 14:59:49 -116.450308 0.001068 BFGS: 120 14:59:49 -116.450308 0.000762 BFGS: 121 14:59:49 -116.450308 0.000631 BFGS: 122 14:59:49 -116.450308 0.000464 BFGS: 123 14:59:49 -116.450308 0.000316 BFGS: 124 14:59:49 -116.450308 0.000270 BFGS: 125 14:59:49 -116.450308 0.000475 BFGS: 126 14:59:49 -116.450308 0.000645 BFGS: 127 14:59:49 -116.450308 0.000538 BFGS: 128 14:59:49 -116.450308 0.000235 BFGS: 129 14:59:49 -116.450308 0.000188 BFGS: 130 14:59:49 -116.450308 0.000193 BFGS: 131 14:59:49 -116.450308 0.000276 BFGS: 132 14:59:49 -116.450308 0.000279 BFGS: 133 14:59:49 -116.450308 0.000237 BFGS: 134 14:59:49 -116.450308 0.000187 BFGS: 135 14:59:49 -116.450308 0.000239 BFGS: 136 14:59:49 -116.450308 0.000344 BFGS: 137 14:59:49 -116.450308 0.000386 BFGS: 138 14:59:49 -116.450308 0.000312 BFGS: 139 14:59:49 -116.450308 0.000223 BFGS: 140 14:59:49 -116.450308 0.000223 BFGS: 141 14:59:49 -116.450308 0.000153 BFGS: 142 14:59:49 -116.450308 0.000089 BFGS: 143 14:59:49 -116.450308 0.000053 BFGS: 144 14:59:49 -116.450308 0.000049 BFGS: 145 14:59:49 -116.450308 0.000046 BFGS: 146 14:59:49 -116.450308 0.000061 BFGS: 147 14:59:49 -116.450308 0.000055 BFGS: 148 14:59:49 -116.450308 0.000025 BFGS: 149 14:59:49 -116.450308 0.000016 BFGS: 150 14:59:50 -116.450308 0.000015 BFGS: 151 14:59:50 -116.450308 0.000017 BFGS: 152 14:59:50 -116.450308 0.000018 BFGS: 153 14:59:50 -116.450308 0.000009 BFGS: 154 14:59:50 -116.450308 0.000005 BFGS: 155 14:59:50 -116.450308 0.000004 BFGS: 156 14:59:50 -116.450308 0.000006 BFGS: 157 14:59:50 -116.450308 0.000007 BFGS: 158 14:59:50 -116.450308 0.000004 BFGS: 159 14:59:50 -116.450308 0.000003 BFGS: 160 14:59:50 -116.450308 0.000003 BFGS: 161 14:59:50 -116.450308 0.000005 BFGS: 162 14:59:50 -116.450308 0.000006 BFGS: 163 14:59:50 -116.450308 0.000004 BFGS: 164 14:59:50 -116.450308 0.000001 BFGS: 165 14:59:50 -116.450308 0.000000 BFGS: 166 14:59:50 -116.450308 0.000000 BFGS: 167 14:59:50 -116.450308 0.000000 BFGS: 168 14:59:50 -116.450308 0.000000 BFGS: 169 14:59:50 -116.450308 0.000000 BFGS: 170 14:59:50 -116.450308 0.000000 Minimization converged after 170 steps. Maximum force component: 6.292562845788834e-09 eV/Angstrom Maximum stress component: 7.871000847622731e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.15114216 0.16771233 0.89240373] [0.5726907 0.94786302 0.52198101] [0.33452602 0.40790557 0.22173674] [0.20966695 0.51830701 0.56211212] [0.66872809 0.56672584 0.82631651] [0.00992149 0.05494857 0.43599309] [0.78094076 0.47663845 0.45500322] [0.41243546 0.14695703 0.7265492 ] [0.87960276 0.86222709 0.04486356] [0.55998797 0.19890198 0.09858786] [0.31370219 0.85205554 0.26966112] [0.45619784 0.74770664 0.952866 ] [0.47202376 0.61431633 0.23025453] [0.07036316 0.26356808 0.57372543] [0.36939066 0.13205228 0.19977033] [0.53535657 0.36202928 0.82426888] [0.08799722 0.8250444 0.34522652] [0.6160262 0.85404055 0.82041349]] cellpar = Cell([[6.305455768051759, 0.08289492627337519, -0.02775924602159475], [1.1369636232574407, 5.810809423394916, 0.0983817989243137], [-2.7950136177924705, 2.1449383720342623, 5.115638222111046]]) forces = [[ 2.86111967e-10 4.73117684e-10 6.40504316e-10] [-2.57535722e-09 -4.93446284e-10 -8.10206235e-10] [-2.87386399e-10 7.24632333e-11 3.04243353e-10] [ 1.76523485e-09 -6.29256285e-09 3.65998964e-09] [-1.49982438e-09 -8.18949733e-10 -2.71909786e-10] [ 5.22669491e-10 1.26173338e-09 1.03479794e-10] [-4.94341401e-10 -4.80501194e-10 -5.74753523e-10] [-6.26768359e-10 3.96791511e-09 -1.92928601e-09] [-8.98624397e-10 -1.06003428e-10 -6.40229258e-10] [ 3.21767057e-11 5.93933736e-10 -1.61981628e-09] [ 3.46529694e-10 -2.97061591e-10 2.07441986e-09] [ 1.56836491e-09 1.77081447e-10 -2.91622393e-10] [ 3.19412885e-10 3.02935571e-09 -5.92155491e-10] [-2.23529195e-10 4.41022552e-10 4.64704719e-10] [ 1.55069568e-09 -2.19378438e-09 -1.60712332e-10] [-1.01393949e-09 1.04113171e-09 -4.01692013e-11] [ 1.18946442e-09 2.39579745e-11 1.16401488e-09] [ 3.90995986e-11 -3.99389841e-10 -1.48049800e-09]] stress = [ 5.19222186e-11 7.87100085e-11 6.94834131e-11 -1.55180571e-11 1.04471468e-11 -6.20372929e-12] energy per atom = -6.469461556861828 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0