element(s): ['O', 'Si'] AFLOW prototype label: A2B_mC24_9_4a_2a 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'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['5.1211', '1.7197282', '1.9200953', '119.7874', '0.031127296', '0.99744614', '0.74692678', '0.34507853', '0.78535409', '0.69796531', '0.021156438', '0.5721936', '0.73529443', '0.5652744', '0.91739365', '0.9765003', '0.36562971', '0.94249584', '0.78947561', '0.24063363', '0.60867634', '0.66383756'] Parameter values for parameter set 1: ['7.0204', '1.1832517', '0.78116632', '80.437', '0.79016312', '0.94571931', '0.035015111', '0.10649341', '0.98749001', '0.22650415', '0.47760492', '0.036017221', '0.87071745', '0.47399597', '0.25646486', '0.53239051', '0.4925266', '0.45078718', '0.50664205', '0.55435599', '0.077464563', '0.57920073'] model name: Sim_LAMMPS_Buckingham_CarreHorbachIspas_2008_SiO__SM_886641404623_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[0.0311273 0.99744614 0.74692678] [0.34507853 0.78535409 0.69796531] [0.52115644 0.0721936 0.73529443] [0.5652744 0.91739365 0.9765003 ] [0.36562971 0.94249584 0.78947561] [0.24063363 0.60867634 0.66383756]] spacegroup = 9 cell = [[5.1211, 0, 0], [0, 8.8069, 0], [-4.8848683936092, 0, 8.5338121479863]] ========================================= Step Time Energy fmax BFGS: 0 21:20:08 -329.183450 0.3045 BFGS: 1 21:20:08 -329.196870 0.2569 BFGS: 2 21:20:08 -329.226120 0.1404 BFGS: 3 21:20:08 -329.229709 0.1191 BFGS: 4 21:20:08 -329.232507 0.0820 BFGS: 5 21:20:08 -329.235163 0.0661 BFGS: 6 21:20:08 -329.237369 0.0768 BFGS: 7 21:20:08 -329.239433 0.0943 BFGS: 8 21:20:08 -329.243129 0.1111 BFGS: 9 21:20:08 -329.249166 0.1532 BFGS: 10 21:20:08 -329.258093 0.1876 BFGS: 11 21:20:08 -329.267241 0.2067 BFGS: 12 21:20:08 -329.272392 0.2065 BFGS: 13 21:20:08 -329.275542 0.1862 BFGS: 14 21:20:08 -329.279726 0.1704 BFGS: 15 21:20:08 -329.285464 0.1681 BFGS: 16 21:20:08 -329.291163 0.1890 BFGS: 17 21:20:08 -329.295286 0.2156 BFGS: 18 21:20:08 -329.300064 0.2382 BFGS: 19 21:20:08 -329.307758 0.2573 BFGS: 20 21:20:08 -329.316891 0.2581 BFGS: 21 21:20:08 -329.326095 0.2477 BFGS: 22 21:20:08 -329.338030 0.2352 BFGS: 23 21:20:08 -329.346962 0.2158 BFGS: 24 21:20:08 -329.356076 0.1949 BFGS: 25 21:20:08 -329.366317 0.1784 BFGS: 26 21:20:08 -329.376076 0.1860 BFGS: 27 21:20:08 -329.384463 0.1905 BFGS: 28 21:20:08 -329.392629 0.1927 BFGS: 29 21:20:08 -329.401645 0.1923 BFGS: 30 21:20:08 -329.408984 0.1903 BFGS: 31 21:20:08 -329.416202 0.1857 BFGS: 32 21:20:08 -329.423482 0.1806 BFGS: 33 21:20:08 -329.431865 0.1714 BFGS: 34 21:20:08 -329.438912 0.1704 BFGS: 35 21:20:08 -329.441788 0.1673 BFGS: 36 21:20:08 -329.447805 0.1692 BFGS: 37 21:20:08 -329.452847 0.1651 BFGS: 38 21:20:08 -329.458247 0.1615 BFGS: 39 21:20:08 -329.462851 0.1537 BFGS: 40 21:20:08 -329.467437 0.1431 BFGS: 41 21:20:08 -329.471437 0.1245 BFGS: 42 21:20:08 -329.473788 0.1023 BFGS: 43 21:20:08 -329.475662 0.0873 BFGS: 44 21:20:08 -329.477595 0.0969 BFGS: 45 21:20:08 -329.478223 0.0970 BFGS: 46 21:20:08 -329.478411 0.0885 BFGS: 47 21:20:08 -329.479008 0.0835 BFGS: 48 21:20:08 -329.480310 0.0762 BFGS: 49 21:20:08 -329.482062 0.0737 BFGS: 50 21:20:08 -329.483956 0.0728 BFGS: 51 21:20:08 -329.488007 0.0727 BFGS: 52 21:20:08 -329.490852 0.0767 BFGS: 53 21:20:08 -329.493938 0.0744 BFGS: 54 21:20:08 -329.494855 0.0498 BFGS: 55 21:20:08 -329.496986 0.0224 BFGS: 56 21:20:08 -329.497519 0.0128 BFGS: 57 21:20:08 -329.497515 0.0113 BFGS: 58 21:20:08 -329.497534 0.0106 BFGS: 59 21:20:08 -329.497542 0.0100 BFGS: 60 21:20:08 -329.497623 0.0114 BFGS: 61 21:20:08 -329.497668 0.0150 BFGS: 62 21:20:08 -329.497760 0.0147 BFGS: 63 21:20:08 -329.497875 0.0106 BFGS: 64 21:20:08 -329.497907 0.0064 BFGS: 65 21:20:08 -329.497921 0.0058 BFGS: 66 21:20:08 -329.497917 0.0056 BFGS: 67 21:20:08 -329.497919 0.0053 BFGS: 68 21:20:08 -329.497909 0.0050 BFGS: 69 21:20:08 -329.497939 0.0060 BFGS: 70 21:20:08 -329.497944 0.0097 BFGS: 71 21:20:08 -329.497975 0.0134 BFGS: 72 21:20:08 -329.498140 0.0147 BFGS: 73 21:20:08 -329.498239 0.0104 BFGS: 74 21:20:08 -329.498266 0.0049 BFGS: 75 21:20:08 -329.498274 0.0031 BFGS: 76 21:20:08 -329.498272 0.0030 BFGS: 77 21:20:08 -329.498275 0.0030 BFGS: 78 21:20:08 -329.498279 0.0030 BFGS: 79 21:20:08 -329.498275 0.0030 BFGS: 80 21:20:08 -329.498294 0.0033 BFGS: 81 21:20:08 -329.498299 0.0049 BFGS: 82 21:20:08 -329.498308 0.0058 BFGS: 83 21:20:08 -329.498314 0.0044 BFGS: 84 21:20:08 -329.498312 0.0016 BFGS: 85 21:20:08 -329.498304 0.0002 BFGS: 86 21:20:08 -329.498303 0.0000 BFGS: 87 21:20:08 -329.498300 0.0000 BFGS: 88 21:20:08 -329.498300 0.0000 BFGS: 89 21:20:08 -329.498300 0.0000 BFGS: 90 21:20:08 -329.498299 0.0000 BFGS: 91 21:20:08 -329.498299 0.0000 BFGS: 92 21:20:08 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21:21:13 -329.498292 0.0000 BFGS: 9965 21:21:13 -329.498302 0.0000 BFGS: 9966 21:21:13 -329.498307 0.0000 BFGS: 9967 21:21:13 -329.498302 0.0000 BFGS: 9968 21:21:13 -329.498305 0.0000 BFGS: 9969 21:21:13 -329.498303 0.0000 BFGS: 9970 21:21:13 -329.498306 0.0000 BFGS: 9971 21:21:13 -329.498306 0.0000 BFGS: 9972 21:21:13 -329.498304 0.0000 BFGS: 9973 21:21:13 -329.498306 0.0000 BFGS: 9974 21:21:13 -329.498302 0.0000 BFGS: 9975 21:21:13 -329.498306 0.0000 BFGS: 9976 21:21:13 -329.498304 0.0000 BFGS: 9977 21:21:13 -329.498306 0.0000 BFGS: 9978 21:21:13 -329.498303 0.0000 BFGS: 9979 21:21:13 -329.498306 0.0000 BFGS: 9980 21:21:13 -329.498294 0.0000 BFGS: 9981 21:21:13 -329.498302 0.0000 BFGS: 9982 21:21:13 -329.498303 0.0000 BFGS: 9983 21:21:13 -329.498306 0.0000 BFGS: 9984 21:21:13 -329.498303 0.0000 BFGS: 9985 21:21:13 -329.498294 0.0000 BFGS: 9986 21:21:13 -329.498302 0.0000 BFGS: 9987 21:21:13 -329.498307 0.0000 BFGS: 9988 21:21:13 -329.498302 0.0000 BFGS: 9989 21:21:13 -329.498306 0.0000 BFGS: 9990 21:21:13 -329.498304 0.0000 BFGS: 9991 21:21:13 -329.498305 0.0000 BFGS: 9992 21:21:13 -329.498303 0.0000 BFGS: 9993 21:21:13 -329.498305 0.0000 BFGS: 9994 21:21:13 -329.498306 0.0000 BFGS: 9995 21:21:13 -329.498304 0.0000 BFGS: 9996 21:21:13 -329.498306 0.0000 BFGS: 9997 21:21:13 -329.498303 0.0000 BFGS: 9998 21:21:13 -329.498306 0.0000 BFGS: 9999 21:21:13 -329.498303 0.0000 BFGS: 10000 21:21:13 -329.498306 0.0000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 3.3571180968472447e-07 eV/Angstrom Maximum stress component: 1.7259745820847577e-08 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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.05472437 0.05480975 0.75786701] [0.05472437 0.94519025 0.25786701] [0.55472437 0.55480975 0.75786701] [0.55472437 0.44519025 0.25786701] [0.29932143 0.83212499 0.67029226] [0.29932143 0.16787501 0.17029226] [0.79932143 0.33212499 0.67029226] [0.79932143 0.66787501 0.17029226] [0.54771888 0.11074849 0.75158646] [0.54771888 0.88925151 0.25158646] [0.04771888 0.61074849 0.75158646] [0.04771888 0.38925151 0.25158646] [0.56116893 0.91728697 0.97640579] [0.56116893 0.08271303 0.47640579] [0.06116893 0.41728697 0.97640579] [0.06116893 0.58271303 0.47640579] [0.36494547 0.98140306 0.79055729] [0.36494547 0.01859694 0.29055729] [0.86494547 0.48140306 0.79055729] [0.86494547 0.51859694 0.29055729] [0.24102091 0.64603846 0.66329118] [0.24102091 0.35396154 0.16329118] [0.74102091 0.14603846 0.66329118] [0.74102091 0.85396154 0.16329118]] cellpar = Cell([[5.209621202388646, 1.2651753986055598e-19, 0.08166229290433989], [2.503572944543596e-19, 8.57155168894542, -6.140125619440064e-18], [-4.834510625402305, -5.7551251688443566e-18, 8.06327332384666]]) forces = [[-1.79018424e-08 -5.70085846e-08 4.48854307e-08] [-1.79018424e-08 5.70085846e-08 4.48854307e-08] [-1.79018424e-08 -5.70085846e-08 4.48854307e-08] [-1.79018424e-08 5.70085846e-08 4.48854307e-08] [-2.39006494e-08 1.26044462e-07 -7.19781204e-08] [-2.39006494e-08 -1.26044462e-07 -7.19781204e-08] [-2.39006494e-08 1.26044462e-07 -7.19781204e-08] [-2.39006494e-08 -1.26044462e-07 -7.19781204e-08] [ 1.13652172e-08 -1.04126127e-07 6.74875360e-08] [ 1.13652172e-08 1.04126127e-07 6.74875360e-08] [ 1.13652172e-08 -1.04126127e-07 6.74875360e-08] [ 1.13652172e-08 1.04126127e-07 6.74875360e-08] [ 1.28268974e-09 1.38563713e-07 -1.13482877e-08] [ 1.28268974e-09 -1.38563713e-07 -1.13482877e-08] [ 1.28268974e-09 1.38563713e-07 -1.13482877e-08] [ 1.28268974e-09 -1.38563713e-07 -1.13482877e-08] [-1.86280188e-08 -2.14892325e-07 -8.19994085e-08] [-1.86280188e-08 2.14892325e-07 -8.19994085e-08] [-1.86280188e-08 -2.14892325e-07 -8.19994085e-08] [-1.86280188e-08 2.14892325e-07 -8.19994085e-08] [ 4.77826082e-08 3.35711810e-07 5.29528489e-08] [ 4.77826082e-08 -3.35711810e-07 5.29528489e-08] [ 4.77826082e-08 3.35711810e-07 5.29528489e-08] [ 4.77826082e-08 -3.35711810e-07 5.29528489e-08]] stress = [-4.30516976e-09 1.72597458e-08 6.44807314e-09 3.83272563e-24 4.53252302e-09 1.17814291e-27] energy per atom = -13.729096077783206 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[0.20983688 0.94571931 0.96498489] [0.89350659 0.98749001 0.77349585] [0.52239508 0.03601722 0.12928255] [0.52600403 0.25646486 0.46760949] [0.5074734 0.45078718 0.49335795] [0.44564401 0.07746456 0.42079927]] spacegroup = 9 cell = [[7.0204, 0, 0], [0, 8.3069, 0], [0.91108441086996, 0, 5.4078903471011]] ========================================= Step Time Energy fmax BFGS: 0 21:21:15 -327.313189 2.1992 BFGS: 1 21:21:15 -327.874576 1.0239 BFGS: 2 21:21:15 -328.014046 0.5803 BFGS: 3 21:21:15 -328.070497 0.6073 BFGS: 4 21:21:15 -328.105817 0.5575 BFGS: 5 21:21:15 -328.121173 0.4992 BFGS: 6 21:21:15 -328.141732 0.3948 BFGS: 7 21:21:15 -328.165106 0.3508 BFGS: 8 21:21:15 -328.183962 0.2722 BFGS: 9 21:21:15 -328.197917 0.1920 BFGS: 10 21:21:15 -328.205345 0.1854 BFGS: 11 21:21:15 -328.214225 0.2146 BFGS: 12 21:21:15 -328.223891 0.2278 BFGS: 13 21:21:15 -328.235567 0.2201 BFGS: 14 21:21:15 -328.246293 0.1930 BFGS: 15 21:21:15 -328.260766 0.1873 BFGS: 16 21:21:15 -328.273965 0.2410 BFGS: 17 21:21:15 -328.288117 0.2425 BFGS: 18 21:21:15 -328.299252 0.1874 BFGS: 19 21:21:15 -328.305903 0.0828 BFGS: 20 21:21:15 -328.307087 0.0803 BFGS: 21 21:21:15 -328.308342 0.0883 BFGS: 22 21:21:15 -328.309623 0.0920 BFGS: 23 21:21:15 -328.311897 0.0940 BFGS: 24 21:21:15 -328.315918 0.1191 BFGS: 25 21:21:15 -328.321026 0.1521 BFGS: 26 21:21:15 -328.327788 0.1590 BFGS: 27 21:21:15 -328.333512 0.1441 BFGS: 28 21:21:15 -328.337554 0.1110 BFGS: 29 21:21:15 -328.340716 0.0689 BFGS: 30 21:21:15 -328.341769 0.0526 BFGS: 31 21:21:15 -328.342715 0.0491 BFGS: 32 21:21:15 -328.343382 0.0364 BFGS: 33 21:21:15 -328.343622 0.0262 BFGS: 34 21:21:15 -328.343858 0.0341 BFGS: 35 21:21:15 -328.344177 0.0370 BFGS: 36 21:21:15 -328.344505 0.0367 BFGS: 37 21:21:15 -328.344882 0.0355 BFGS: 38 21:21:15 -328.345479 0.0257 BFGS: 39 21:21:15 -328.345678 0.0257 BFGS: 40 21:21:15 -328.345805 0.0212 BFGS: 41 21:21:15 -328.345618 0.0178 BFGS: 42 21:21:15 -328.345685 0.0158 BFGS: 43 21:21:15 -328.345748 0.0132 BFGS: 44 21:21:15 -328.345787 0.0118 BFGS: 45 21:21:15 -328.345820 0.0113 BFGS: 46 21:21:15 -328.345890 0.0145 BFGS: 47 21:21:15 -328.345975 0.0154 BFGS: 48 21:21:15 -328.346034 0.0096 BFGS: 49 21:21:15 -328.346062 0.0060 BFGS: 50 21:21:15 -328.346067 0.0040 BFGS: 51 21:21:15 -328.346078 0.0042 BFGS: 52 21:21:15 -328.346083 0.0037 BFGS: 53 21:21:15 -328.346079 0.0036 BFGS: 54 21:21:15 -328.346077 0.0035 BFGS: 55 21:21:15 -328.346075 0.0034 BFGS: 56 21:21:15 -328.346084 0.0052 BFGS: 57 21:21:15 -328.346079 0.0081 BFGS: 58 21:21:15 -328.346096 0.0093 BFGS: 59 21:21:15 -328.346115 0.0063 BFGS: 60 21:21:15 -328.346129 0.0020 BFGS: 61 21:21:15 -328.346124 0.0011 BFGS: 62 21:21:15 -328.346125 0.0010 BFGS: 63 21:21:15 -328.346124 0.0009 BFGS: 64 21:21:15 -328.346123 0.0008 BFGS: 65 21:21:15 -328.346126 0.0010 BFGS: 66 21:21:15 -328.346127 0.0014 BFGS: 67 21:21:15 -328.346118 0.0015 BFGS: 68 21:21:15 -328.346122 0.0009 BFGS: 69 21:21:15 -328.346130 0.0002 BFGS: 70 21:21:15 -328.346122 0.0000 BFGS: 71 21:21:15 -328.346122 0.0000 BFGS: 72 21:21:15 -328.346130 0.0000 BFGS: 73 21:21:15 -328.346129 0.0000 BFGS: 74 21:21:15 -328.346125 0.0000 BFGS: 75 21:21:15 -328.346120 0.0000 BFGS: 76 21:21:15 -328.346128 0.0000 BFGS: 77 21:21:15 -328.346130 0.0000 BFGS: 78 21:21:15 -328.346067 0.0000 BFGS: 79 21:21:15 -328.346125 0.0001 BFGS: 80 21:21:15 -328.346123 0.0000 BFGS: 81 21:21:15 -328.346129 0.0000 BFGS: 82 21:21:15 -328.346127 0.0000 BFGS: 83 21:21:15 -328.346129 0.0001 BFGS: 84 21:21:15 -328.346128 0.0000 BFGS: 85 21:21:15 -328.346129 0.0000 BFGS: 86 21:21:15 -328.346129 0.0000 BFGS: 87 21:21:15 -328.346131 0.0000 BFGS: 88 21:21:15 -328.346131 0.0000 BFGS: 89 21:21:15 -328.346127 0.0000 BFGS: 90 21:21:15 -328.346130 0.0000 BFGS: 91 21:21:15 -328.346130 0.0000 BFGS: 92 21:21:15 -328.346130 0.0000 BFGS: 93 21:21:15 -328.346131 0.0000 BFGS: 94 21:21:15 -328.346130 0.0000 BFGS: 95 21:21:15 -328.346128 0.0000 BFGS: 96 21:21:15 -328.346131 0.0000 BFGS: 97 21:21:15 -328.346131 0.0000 BFGS: 98 21:21:15 -328.346130 0.0000 BFGS: 99 21:21:15 -328.346127 0.0000 BFGS: 100 21:21:15 -328.346123 0.0000 BFGS: 101 21:21:15 -328.346130 0.0000 BFGS: 102 21:21:15 -328.346132 0.0000 BFGS: 103 21:21:15 -328.346126 0.0000 BFGS: 104 21:21:15 -328.346126 0.0000 BFGS: 105 21:21:15 -328.346130 0.0000 BFGS: 106 21:21:15 -328.346131 0.0000 BFGS: 107 21:21:15 -328.346129 0.0000 BFGS: 108 21:21:15 -328.346130 0.0000 BFGS: 109 21:21:15 -328.346128 0.0000 BFGS: 110 21:21:15 -328.346125 0.0000 BFGS: 111 21:21:15 -328.346129 0.0000 BFGS: 112 21:21:15 -328.346128 0.0000 BFGS: 113 21:21:15 -328.346127 0.0000 BFGS: 114 21:21:15 -328.346128 0.0000 BFGS: 115 21:21:15 -328.346128 0.0000 BFGS: 116 21:21:15 -328.346127 0.0000 BFGS: 117 21:21:15 -328.346127 0.0000 BFGS: 118 21:21:16 -328.346129 0.0000 BFGS: 119 21:21:16 -328.346129 0.0000 BFGS: 120 21:21:16 -328.346123 0.0000 BFGS: 121 21:21:16 -328.346128 0.0000 BFGS: 122 21:21:16 -328.346127 0.0000 BFGS: 123 21:21:16 -328.346126 0.0000 BFGS: 124 21:21:16 -328.346129 0.0000 BFGS: 125 21:21:16 -328.346128 0.0000 BFGS: 126 21:21:16 -328.346129 0.0000 BFGS: 127 21:21:16 -328.346130 0.0000 BFGS: 128 21:21:16 -328.346130 0.0000 BFGS: 129 21:21:16 -328.346132 0.0000 BFGS: 130 21:21:16 -328.346126 0.0000 BFGS: 131 21:21:16 -328.346128 0.0000 BFGS: 132 21:21:16 -328.346131 0.0000 BFGS: 133 21:21:16 -328.346127 0.0000 BFGS: 134 21:21:16 -328.346130 0.0000 BFGS: 135 21:21:16 -328.346125 0.0000 BFGS: 136 21:21:16 -328.346130 0.0000 BFGS: 137 21:21:16 -328.346128 0.0000 BFGS: 138 21:21:16 -328.346130 0.0000 BFGS: 139 21:21:16 -328.346129 0.0000 BFGS: 140 21:21:16 -328.346132 0.0000 BFGS: 141 21:21:16 -328.346129 0.0000 BFGS: 142 21:21:16 -328.346131 0.0000 BFGS: 143 21:21:16 -328.346128 0.0000 BFGS: 144 21:21:16 -328.346130 0.0000 BFGS: 145 21:21:16 -328.346068 0.0000 BFGS: 146 21:21:16 -328.346128 0.0000 BFGS: 147 21:21:16 -328.346127 0.0000 BFGS: 148 21:21:16 -328.346130 0.0000 BFGS: 149 21:21:16 -328.346128 0.0000 BFGS: 150 21:21:16 -328.346128 0.0000 BFGS: 151 21:21:16 -328.346127 0.0000 BFGS: 152 21:21:16 -328.346128 0.0000 BFGS: 153 21:21:16 -328.346129 0.0000 BFGS: 154 21:21:16 -328.346127 0.0000 BFGS: 155 21:21:16 -328.346125 0.0000 BFGS: 156 21:21:16 -328.346126 0.0000 BFGS: 157 21:21:16 -328.346121 0.0000 BFGS: 158 21:21:16 -328.346126 0.0000 BFGS: 159 21:21:16 -328.346128 0.0000 BFGS: 160 21:21:16 -328.346127 0.0000 BFGS: 161 21:21:16 -328.346126 0.0000 BFGS: 162 21:21:16 -328.346128 0.0000 BFGS: 163 21:21:16 -328.346125 0.0000 BFGS: 164 21:21:16 -328.346127 0.0000 BFGS: 165 21:21:16 -328.346123 0.0000 BFGS: 166 21:21:16 -328.346123 0.0000 BFGS: 167 21:21:16 -328.346121 0.0000 BFGS: 168 21:21:16 -328.346125 0.0000 BFGS: 169 21:21:16 -328.346131 0.0000 BFGS: 170 21:21:16 -328.346123 0.0000 BFGS: 171 21:21:16 -328.346127 0.0000 BFGS: 172 21:21:16 -328.346128 0.0000 BFGS: 173 21:21:16 -328.346126 0.0000 BFGS: 174 21:21:16 -328.346127 0.0000 BFGS: 175 21:21:16 -328.346128 0.0000 BFGS: 176 21:21:16 -328.346127 0.0000 BFGS: 177 21:21:16 -328.346126 0.0000 BFGS: 178 21:21:16 -328.346124 0.0000 BFGS: 179 21:21:16 -328.346125 0.0000 BFGS: 180 21:21:16 -328.346125 0.0000 BFGS: 181 21:21:16 -328.346120 0.0000 BFGS: 182 21:21:16 -328.346122 0.0000 BFGS: 183 21:21:16 -328.346124 0.0000 BFGS: 184 21:21:16 -328.346124 0.0000 BFGS: 185 21:21:16 -328.346127 0.0000 BFGS: 186 21:21:16 -328.346126 0.0000 BFGS: 187 21:21:16 -328.346128 0.0000 BFGS: 188 21:21:16 -328.346121 0.0000 BFGS: 189 21:21:16 -328.346124 0.0000 BFGS: 190 21:21:16 -328.346123 0.0000 BFGS: 191 21:21:16 -328.346125 0.0000 BFGS: 192 21:21:16 -328.346123 0.0000 BFGS: 193 21:21:16 -328.346126 0.0000 BFGS: 194 21:21:16 -328.346123 0.0000 BFGS: 195 21:21:16 -328.346126 0.0000 BFGS: 196 21:21:16 -328.346124 0.0000 BFGS: 197 21:21:16 -328.346125 0.0000 BFGS: 198 21:21:16 -328.346131 0.0000 BFGS: 199 21:21:16 -328.346127 0.0000 BFGS: 200 21:21:16 -328.346130 0.0000 BFGS: 201 21:21:16 -328.346129 0.0000 BFGS: 202 21:21:16 -328.346131 0.0000 BFGS: 203 21:21:16 -328.346130 0.0000 BFGS: 204 21:21:16 -328.346127 0.0000 BFGS: 205 21:21:16 -328.346125 0.0000 BFGS: 206 21:21:16 -328.346124 0.0000 BFGS: 207 21:21:16 -328.346131 0.0000 BFGS: 208 21:21:16 -328.346126 0.0000 BFGS: 209 21:21:16 -328.346126 0.0000 BFGS: 210 21:21:16 -328.346130 0.0000 BFGS: 211 21:21:16 -328.346124 0.0000 BFGS: 212 21:21:16 -328.346126 0.0000 BFGS: 213 21:21:16 -328.346128 0.0000 BFGS: 214 21:21:16 -328.346129 0.0000 BFGS: 215 21:21:16 -328.346125 0.0000 BFGS: 216 21:21:16 -328.346070 0.0000 BFGS: 217 21:21:16 -328.346125 0.0000 BFGS: 218 21:21:16 -328.346069 0.0000 BFGS: 219 21:21:16 -328.346127 0.0000 BFGS: 220 21:21:16 -328.346124 0.0000 BFGS: 221 21:21:16 -328.346126 0.0000 BFGS: 222 21:21:16 -328.346122 0.0000 BFGS: 223 21:21:16 -328.346128 0.0000 BFGS: 224 21:21:16 -328.346127 0.0000 BFGS: 225 21:21:16 -328.346127 0.0000 BFGS: 226 21:21:16 -328.346127 0.0000 BFGS: 227 21:21:16 -328.346123 0.0000 BFGS: 228 21:21:16 -328.346129 0.0000 BFGS: 229 21:21:16 -328.346128 0.0000 BFGS: 230 21:21:16 -328.346128 0.0000 BFGS: 231 21:21:16 -328.346126 0.0000 BFGS: 232 21:21:16 -328.346128 0.0000 BFGS: 233 21:21:16 -328.346128 0.0000 BFGS: 234 21:21:16 -328.346068 0.0000 BFGS: 235 21:21:16 -328.346067 0.0000 BFGS: 236 21:21:16 -328.346123 0.0000 BFGS: 237 21:21:16 -328.346126 0.0000 BFGS: 238 21:21:16 -328.346127 0.0000 BFGS: 239 21:21:16 -328.346127 0.0000 BFGS: 240 21:21:16 -328.346127 0.0000 BFGS: 241 21:21:16 -328.346124 0.0000 BFGS: 242 21:21:16 -328.346127 0.0000 BFGS: 243 21:21:16 -328.346129 0.0000 BFGS: 244 21:21:16 -328.346128 0.0000 BFGS: 245 21:21:16 -328.346132 0.0000 BFGS: 246 21:21:16 -328.346125 0.0000 BFGS: 247 21:21:16 -328.346128 0.0000 BFGS: 248 21:21:16 -328.346125 0.0000 BFGS: 249 21:21:16 -328.346129 0.0000 BFGS: 250 21:21:16 -328.346129 0.0000 BFGS: 251 21:21:16 -328.346129 0.0000 BFGS: 252 21:21:16 -328.346128 0.0000 BFGS: 253 21:21:16 -328.346127 0.0000 BFGS: 254 21:21:16 -328.346129 0.0000 BFGS: 255 21:21:16 -328.346127 0.0000 BFGS: 256 21:21:16 -328.346125 0.0000 BFGS: 257 21:21:16 -328.346130 0.0000 BFGS: 258 21:21:16 -328.346129 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21:22:17 -328.346129 0.0000 BFGS: 9922 21:22:17 -328.346128 0.0000 BFGS: 9923 21:22:17 -328.346068 0.0000 BFGS: 9924 21:22:17 -328.346127 0.0000 BFGS: 9925 21:22:17 -328.346126 0.0000 BFGS: 9926 21:22:17 -328.346129 0.0000 BFGS: 9927 21:22:17 -328.346126 0.0000 BFGS: 9928 21:22:17 -328.346129 0.0000 BFGS: 9929 21:22:17 -328.346127 0.0000 BFGS: 9930 21:22:17 -328.346130 0.0000 BFGS: 9931 21:22:17 -328.346127 0.0000 BFGS: 9932 21:22:17 -328.346129 0.0000 BFGS: 9933 21:22:17 -328.346127 0.0000 BFGS: 9934 21:22:17 -328.346128 0.0000 BFGS: 9935 21:22:17 -328.346127 0.0000 BFGS: 9936 21:22:17 -328.346130 0.0000 BFGS: 9937 21:22:17 -328.346127 0.0000 BFGS: 9938 21:22:17 -328.346129 0.0000 BFGS: 9939 21:22:17 -328.346127 0.0000 BFGS: 9940 21:22:17 -328.346130 0.0000 BFGS: 9941 21:22:17 -328.346127 0.0000 BFGS: 9942 21:22:17 -328.346128 0.0000 BFGS: 9943 21:22:17 -328.346127 0.0000 BFGS: 9944 21:22:17 -328.346126 0.0000 BFGS: 9945 21:22:17 -328.346126 0.0000 BFGS: 9946 21:22:17 -328.346128 0.0000 BFGS: 9947 21:22:17 -328.346127 0.0000 BFGS: 9948 21:22:17 -328.346129 0.0000 BFGS: 9949 21:22:17 -328.346124 0.0000 BFGS: 9950 21:22:17 -328.346128 0.0000 BFGS: 9951 21:22:17 -328.346129 0.0000 BFGS: 9952 21:22:17 -328.346126 0.0000 BFGS: 9953 21:22:17 -328.346129 0.0000 BFGS: 9954 21:22:17 -328.346127 0.0000 BFGS: 9955 21:22:17 -328.346129 0.0000 BFGS: 9956 21:22:17 -328.346124 0.0000 BFGS: 9957 21:22:17 -328.346127 0.0000 BFGS: 9958 21:22:17 -328.346129 0.0000 BFGS: 9959 21:22:17 -328.346127 0.0000 BFGS: 9960 21:22:17 -328.346128 0.0000 BFGS: 9961 21:22:17 -328.346127 0.0000 BFGS: 9962 21:22:17 -328.346129 0.0000 BFGS: 9963 21:22:17 -328.346127 0.0000 BFGS: 9964 21:22:17 -328.346129 0.0000 BFGS: 9965 21:22:17 -328.346124 0.0000 BFGS: 9966 21:22:17 -328.346130 0.0000 BFGS: 9967 21:22:17 -328.346126 0.0000 BFGS: 9968 21:22:17 -328.346127 0.0000 BFGS: 9969 21:22:17 -328.346128 0.0000 BFGS: 9970 21:22:17 -328.346124 0.0000 BFGS: 9971 21:22:17 -328.346126 0.0000 BFGS: 9972 21:22:17 -328.346128 0.0000 BFGS: 9973 21:22:17 -328.346127 0.0000 BFGS: 9974 21:22:17 -328.346129 0.0000 BFGS: 9975 21:22:17 -328.346127 0.0000 BFGS: 9976 21:22:17 -328.346129 0.0000 BFGS: 9977 21:22:17 -328.346127 0.0000 BFGS: 9978 21:22:17 -328.346129 0.0000 BFGS: 9979 21:22:17 -328.346127 0.0000 BFGS: 9980 21:22:17 -328.346131 0.0000 BFGS: 9981 21:22:17 -328.346126 0.0000 BFGS: 9982 21:22:17 -328.346128 0.0000 BFGS: 9983 21:22:17 -328.346127 0.0000 BFGS: 9984 21:22:17 -328.346125 0.0000 BFGS: 9985 21:22:17 -328.346126 0.0000 BFGS: 9986 21:22:17 -328.346128 0.0000 BFGS: 9987 21:22:17 -328.346127 0.0000 BFGS: 9988 21:22:17 -328.346129 0.0000 BFGS: 9989 21:22:17 -328.346127 0.0000 BFGS: 9990 21:22:17 -328.346128 0.0000 BFGS: 9991 21:22:17 -328.346124 0.0000 BFGS: 9992 21:22:17 -328.346127 0.0000 BFGS: 9993 21:22:17 -328.346129 0.0000 BFGS: 9994 21:22:17 -328.346124 0.0000 BFGS: 9995 21:22:17 -328.346124 0.0000 BFGS: 9996 21:22:17 -328.346127 0.0000 BFGS: 9997 21:22:17 -328.346127 0.0000 BFGS: 9998 21:22:17 -328.346128 0.0000 BFGS: 9999 21:22:17 -328.346128 0.0000 BFGS: 10000 21:22:17 -328.346127 0.0000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 2.019029932251314e-06 eV/Angstrom Maximum stress component: 5.8971756596094145e-08 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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.21125919 0.94500159 0.96286695] [0.21125919 0.05499841 0.46286695] [0.71125919 0.44500159 0.96286695] [0.71125919 0.55499841 0.46286695] [0.89774371 0.98705529 0.78048846] [0.89774371 0.01294471 0.28048846] [0.39774371 0.48705529 0.78048846] [0.39774371 0.51294471 0.28048846] [0.51480638 0.03935413 0.12299188] [0.51480638 0.96064587 0.62299188] [0.01480638 0.53935413 0.12299188] [0.01480638 0.46064587 0.62299188] [0.52436969 0.25853544 0.46952456] [0.52436969 0.74146456 0.96952456] [0.02436969 0.75853544 0.46952456] [0.02436969 0.24146456 0.96952456] [0.50124801 0.45348599 0.5014215 ] [0.50124801 0.54651401 0.0014215 ] [0.00124801 0.95348599 0.5014215 ] [0.00124801 0.04651401 0.0014215 ] [0.45543301 0.07660703 0.41223665] [0.45543301 0.92339297 0.91223665] [0.95543301 0.57660703 0.41223665] [0.95543301 0.42339297 0.91223665]] cellpar = Cell([[6.814456590292031, 1.6190400347083592e-18, 0.1235535764374427], [1.877689577172976e-18, 8.211330482468956, 9.260359069985677e-18], [0.9784424032331384, 6.342848755830526e-18, 5.543376358920755]]) forces = [[ 1.34407459e-06 2.61751968e-07 -7.62834963e-08] [ 1.34407459e-06 -2.61751968e-07 -7.62834963e-08] [ 1.34407459e-06 2.61751968e-07 -7.62834963e-08] [ 1.34407459e-06 -2.61751968e-07 -7.62834963e-08] [-7.73535618e-07 -2.00824324e-07 -3.12068944e-07] [-7.73535618e-07 2.00824324e-07 -3.12068944e-07] [-7.73535618e-07 -2.00824324e-07 -3.12068944e-07] [-7.73535618e-07 2.00824324e-07 -3.12068944e-07] [-9.86995355e-07 -3.76589815e-07 3.62956643e-08] [-9.86995355e-07 3.76589815e-07 3.62956643e-08] [-9.86995355e-07 -3.76589815e-07 3.62956643e-08] [-9.86995355e-07 3.76589815e-07 3.62956643e-08] [-1.74012997e-07 -1.42592664e-06 -1.53752235e-07] [-1.74012997e-07 1.42592664e-06 -1.53752235e-07] [-1.74012997e-07 -1.42592664e-06 -1.53752235e-07] [-1.74012997e-07 1.42592664e-06 -1.53752235e-07] [-2.77335376e-07 8.24718449e-08 2.85442778e-07] [-2.77335376e-07 -8.24718449e-08 2.85442778e-07] [-2.77335376e-07 8.24718449e-08 2.85442778e-07] [-2.77335376e-07 -8.24718449e-08 2.85442778e-07] [ 8.67804754e-07 2.01902993e-06 2.20366226e-07] [ 8.67804754e-07 -2.01902993e-06 2.20366226e-07] [ 8.67804754e-07 2.01902993e-06 2.20366226e-07] [ 8.67804754e-07 -2.01902993e-06 2.20366226e-07]] stress = [-2.62295839e-08 5.89717566e-08 1.05496716e-08 -1.30982126e-23 8.50739790e-09 2.52639205e-26] energy per atom = -13.681088606677415 =============================================== 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