element(s): ['O', 'Si'] AFLOW prototype label: A2B_tI12_122_d_a Parameter names: ['a', 'c/a', 'x2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.0585', '1.4508649', '0.91281159'] model name: Sim_LAMMPS_Buckingham_CarreHorbachIspas_2008_SiO__SM_886641404623_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'Si'] representative atom coordinates = [[0.91281159 0.25 0.125 ] [0. 0. 0. ]] spacegroup = 122 cell = [[5.0585, 0, 0], [0, 5.0585, 0], [0, 0, 7.3392]] ========================================= Step Time Energy fmax BFGS: 0 19:01:48 -164.581401 0.2057 BFGS: 1 19:01:49 -164.585241 0.1743 BFGS: 2 19:01:49 -164.594958 0.1192 BFGS: 3 19:01:49 -164.595200 0.1223 BFGS: 4 19:01:49 -164.597672 0.1447 BFGS: 5 19:01:49 -164.601118 0.1322 BFGS: 6 19:01:49 -164.604117 0.0970 BFGS: 7 19:01:49 -164.606346 0.0424 BFGS: 8 19:01:49 -164.606856 0.0111 BFGS: 9 19:01:49 -164.606877 0.0107 BFGS: 10 19:01:49 -164.606907 0.0132 BFGS: 11 19:01:49 -164.606911 0.0145 BFGS: 12 19:01:49 -164.606924 0.0172 BFGS: 13 19:01:49 -164.607028 0.0202 BFGS: 14 19:01:50 -164.607243 0.0228 BFGS: 15 19:01:50 -164.607572 0.0212 BFGS: 16 19:01:50 -164.607949 0.0121 BFGS: 17 19:01:50 -164.608082 0.0025 BFGS: 18 19:01:50 -164.608112 0.0002 BFGS: 19 19:01:50 -164.608102 0.0001 BFGS: 20 19:01:50 -164.608109 0.0000 BFGS: 21 19:01:50 -164.608106 0.0000 BFGS: 22 19:01:50 -164.608108 0.0000 BFGS: 23 19:01:50 -164.608107 0.0000 BFGS: 24 19:01:50 -164.608112 0.0000 BFGS: 25 19:01:50 -164.608147 0.0000 BFGS: 26 19:01:50 -164.608106 0.0000 BFGS: 27 19:01:50 -164.608102 0.0000 BFGS: 28 19:01:50 -164.608106 0.0000 BFGS: 29 19:01:50 -164.608149 0.0000 BFGS: 30 19:01:51 -164.608103 0.0000 BFGS: 31 19:01:51 -164.608105 0.0000 BFGS: 32 19:01:51 -164.608104 0.0000 BFGS: 33 19:01:51 -164.608111 0.0000 BFGS: 34 19:01:51 -164.608105 0.0000 BFGS: 35 19:01:51 -164.608105 0.0000 BFGS: 36 19:01:51 -164.608105 0.0000 BFGS: 37 19:01:51 -164.608105 0.0000 BFGS: 38 19:01:51 -164.608105 0.0000 BFGS: 39 19:01:51 -164.608105 0.0000 BFGS: 40 19:01:51 -164.608105 0.0000 BFGS: 41 19:01:51 -164.608149 0.0000 BFGS: 42 19:01:52 -164.608148 0.0000 BFGS: 43 19:01:52 -164.608105 0.0000 BFGS: 44 19:01:52 -164.608105 0.0000 BFGS: 45 19:01:52 -164.608105 0.0000 BFGS: 46 19:01:52 -164.608106 0.0000 BFGS: 47 19:01:53 -164.608105 0.0000 BFGS: 48 19:01:53 -164.608149 0.0000 BFGS: 49 19:01:53 -164.608105 0.0000 BFGS: 50 19:01:53 -164.608105 0.0000 BFGS: 51 19:01:53 -164.608149 0.0000 BFGS: 52 19:01:54 -164.608105 0.0000 BFGS: 53 19:01:54 -164.608105 0.0000 BFGS: 54 19:01:54 -164.608105 0.0000 BFGS: 55 19:01:54 -164.608105 0.0000 BFGS: 56 19:01:54 -164.608105 0.0000 BFGS: 57 19:01:54 -164.608149 0.0000 BFGS: 58 19:01:54 -164.608104 0.0000 BFGS: 59 19:01:54 -164.608105 0.0000 BFGS: 60 19:01:54 -164.608148 0.0000 BFGS: 61 19:01:54 -164.608103 0.0000 BFGS: 62 19:01:54 -164.608105 0.0000 BFGS: 63 19:01:54 -164.608105 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19:11:28 -164.608106 0.0000 BFGS: 9683 19:11:28 -164.608108 0.0000 BFGS: 9684 19:11:28 -164.608106 0.0000 BFGS: 9685 19:11:28 -164.608150 0.0000 BFGS: 9686 19:11:28 -164.608106 0.0000 BFGS: 9687 19:11:28 -164.608106 0.0000 BFGS: 9688 19:11:28 -164.608108 0.0000 BFGS: 9689 19:11:28 -164.608106 0.0000 BFGS: 9690 19:11:28 -164.608106 0.0000 BFGS: 9691 19:11:28 -164.608106 0.0000 BFGS: 9692 19:11:28 -164.608108 0.0000 BFGS: 9693 19:11:29 -164.608106 0.0000 BFGS: 9694 19:11:29 -164.608106 0.0000 BFGS: 9695 19:11:29 -164.608149 0.0000 BFGS: 9696 19:11:29 -164.608106 0.0000 BFGS: 9697 19:11:29 -164.608106 0.0000 BFGS: 9698 19:11:29 -164.608106 0.0000 BFGS: 9699 19:11:29 -164.608106 0.0000 BFGS: 9700 19:11:29 -164.608108 0.0000 BFGS: 9701 19:11:29 -164.608106 0.0000 BFGS: 9702 19:11:29 -164.608106 0.0000 BFGS: 9703 19:11:29 -164.608106 0.0000 BFGS: 9704 19:11:29 -164.608151 0.0000 BFGS: 9705 19:11:29 -164.608106 0.0000 BFGS: 9706 19:11:29 -164.608106 0.0000 BFGS: 9707 19:11:29 -164.608106 0.0000 BFGS: 9708 19:11:29 -164.608106 0.0000 BFGS: 9709 19:11:29 -164.608106 0.0000 BFGS: 9710 19:11:29 -164.608108 0.0000 BFGS: 9711 19:11:29 -164.608106 0.0000 BFGS: 9712 19:11:29 -164.608106 0.0000 BFGS: 9713 19:11:29 -164.608106 0.0000 BFGS: 9714 19:11:29 -164.608108 0.0000 BFGS: 9715 19:11:29 -164.608106 0.0000 BFGS: 9716 19:11:29 -164.608106 0.0000 BFGS: 9717 19:11:29 -164.608106 0.0000 BFGS: 9718 19:11:30 -164.608108 0.0000 BFGS: 9719 19:11:30 -164.608106 0.0000 BFGS: 9720 19:11:30 -164.608106 0.0000 BFGS: 9721 19:11:30 -164.608149 0.0000 BFGS: 9722 19:11:30 -164.608149 0.0000 BFGS: 9723 19:11:30 -164.608106 0.0000 BFGS: 9724 19:11:30 -164.608106 0.0000 BFGS: 9725 19:11:30 -164.608106 0.0000 BFGS: 9726 19:11:30 -164.608108 0.0000 BFGS: 9727 19:11:30 -164.608106 0.0000 BFGS: 9728 19:11:30 -164.608106 0.0000 BFGS: 9729 19:11:30 -164.608106 0.0000 BFGS: 9730 19:11:30 -164.608108 0.0000 BFGS: 9731 19:11:30 -164.608106 0.0000 BFGS: 9732 19:11:30 -164.608106 0.0000 BFGS: 9733 19:11:30 -164.608106 0.0000 BFGS: 9734 19:11:30 -164.608108 0.0000 BFGS: 9735 19:11:30 -164.608106 0.0000 BFGS: 9736 19:11:30 -164.608106 0.0000 BFGS: 9737 19:11:30 -164.608106 0.0000 BFGS: 9738 19:11:30 -164.608108 0.0000 BFGS: 9739 19:11:30 -164.608106 0.0000 BFGS: 9740 19:11:30 -164.608106 0.0000 BFGS: 9741 19:11:30 -164.608106 0.0000 BFGS: 9742 19:11:30 -164.608108 0.0000 BFGS: 9743 19:11:30 -164.608106 0.0000 BFGS: 9744 19:11:30 -164.608106 0.0000 BFGS: 9745 19:11:30 -164.608106 0.0000 BFGS: 9746 19:11:30 -164.608108 0.0000 BFGS: 9747 19:11:30 -164.608106 0.0000 BFGS: 9748 19:11:30 -164.608106 0.0000 BFGS: 9749 19:11:30 -164.608106 0.0000 BFGS: 9750 19:11:30 -164.608108 0.0000 BFGS: 9751 19:11:30 -164.608106 0.0000 BFGS: 9752 19:11:30 -164.608106 0.0000 BFGS: 9753 19:11:30 -164.608149 0.0000 BFGS: 9754 19:11:30 -164.608149 0.0000 BFGS: 9755 19:11:31 -164.608106 0.0000 BFGS: 9756 19:11:31 -164.608106 0.0000 BFGS: 9757 19:11:31 -164.608149 0.0000 BFGS: 9758 19:11:31 -164.608106 0.0000 BFGS: 9759 19:11:31 -164.608106 0.0000 BFGS: 9760 19:11:31 -164.608108 0.0000 BFGS: 9761 19:11:31 -164.608106 0.0000 BFGS: 9762 19:11:31 -164.608149 0.0000 BFGS: 9763 19:11:31 -164.608106 0.0000 BFGS: 9764 19:11:31 -164.608106 0.0000 BFGS: 9765 19:11:31 -164.608106 0.0000 BFGS: 9766 19:11:31 -164.608151 0.0000 BFGS: 9767 19:11:31 -164.608105 0.0000 BFGS: 9768 19:11:31 -164.608106 0.0000 BFGS: 9769 19:11:31 -164.608106 0.0000 BFGS: 9770 19:11:31 -164.608149 0.0000 BFGS: 9771 19:11:31 -164.608149 0.0000 BFGS: 9772 19:11:31 -164.608149 0.0000 BFGS: 9773 19:11:31 -164.608149 0.0000 BFGS: 9774 19:11:31 -164.608149 0.0000 BFGS: 9775 19:11:31 -164.608106 0.0000 BFGS: 9776 19:11:31 -164.608106 0.0000 BFGS: 9777 19:11:31 -164.608149 0.0000 BFGS: 9778 19:11:31 -164.608105 0.0000 BFGS: 9779 19:11:31 -164.608105 0.0000 BFGS: 9780 19:11:31 -164.608149 0.0000 BFGS: 9781 19:11:31 -164.608107 0.0000 BFGS: 9782 19:11:31 -164.608106 0.0000 BFGS: 9783 19:11:31 -164.608106 0.0000 BFGS: 9784 19:11:31 -164.608149 0.0000 BFGS: 9785 19:11:31 -164.608106 0.0000 BFGS: 9786 19:11:31 -164.608106 0.0000 BFGS: 9787 19:11:31 -164.608107 0.0000 BFGS: 9788 19:11:31 -164.608106 0.0000 BFGS: 9789 19:11:31 -164.608106 0.0000 BFGS: 9790 19:11:31 -164.608106 0.0000 BFGS: 9791 19:11:31 -164.608107 0.0000 BFGS: 9792 19:11:31 -164.608149 0.0000 BFGS: 9793 19:11:31 -164.608106 0.0000 BFGS: 9794 19:11:31 -164.608106 0.0000 BFGS: 9795 19:11:31 -164.608107 0.0000 BFGS: 9796 19:11:31 -164.608149 0.0000 BFGS: 9797 19:11:31 -164.608106 0.0000 BFGS: 9798 19:11:31 -164.608106 0.0000 BFGS: 9799 19:11:31 -164.608107 0.0000 BFGS: 9800 19:11:31 -164.608106 0.0000 BFGS: 9801 19:11:31 -164.608106 0.0000 BFGS: 9802 19:11:31 -164.608106 0.0000 BFGS: 9803 19:11:31 -164.608151 0.0000 BFGS: 9804 19:11:31 -164.608106 0.0000 BFGS: 9805 19:11:31 -164.608149 0.0000 BFGS: 9806 19:11:31 -164.608149 0.0000 BFGS: 9807 19:11:31 -164.608106 0.0000 BFGS: 9808 19:11:31 -164.608106 0.0000 BFGS: 9809 19:11:31 -164.608106 0.0000 BFGS: 9810 19:11:31 -164.608106 0.0000 BFGS: 9811 19:11:31 -164.608107 0.0000 BFGS: 9812 19:11:31 -164.608106 0.0000 BFGS: 9813 19:11:31 -164.608107 0.0000 BFGS: 9814 19:11:31 -164.608149 0.0000 BFGS: 9815 19:11:31 -164.608106 0.0000 BFGS: 9816 19:11:31 -164.608106 0.0000 BFGS: 9817 19:11:31 -164.608107 0.0000 BFGS: 9818 19:11:31 -164.608149 0.0000 BFGS: 9819 19:11:31 -164.608149 0.0000 BFGS: 9820 19:11:31 -164.608149 0.0000 BFGS: 9821 19:11:31 -164.608106 0.0000 BFGS: 9822 19:11:31 -164.608149 0.0000 BFGS: 9823 19:11:31 -164.608106 0.0000 BFGS: 9824 19:11:31 -164.608105 0.0000 BFGS: 9825 19:11:31 -164.608107 0.0000 BFGS: 9826 19:11:31 -164.608149 0.0000 BFGS: 9827 19:11:31 -164.608106 0.0000 BFGS: 9828 19:11:31 -164.608105 0.0000 BFGS: 9829 19:11:31 -164.608107 0.0000 BFGS: 9830 19:11:31 -164.608105 0.0000 BFGS: 9831 19:11:31 -164.608150 0.0000 BFGS: 9832 19:11:31 -164.608105 0.0000 BFGS: 9833 19:11:31 -164.608105 0.0000 BFGS: 9834 19:11:31 -164.608105 0.0000 BFGS: 9835 19:11:31 -164.608107 0.0000 BFGS: 9836 19:11:31 -164.608105 0.0000 BFGS: 9837 19:11:31 -164.608107 0.0000 BFGS: 9838 19:11:31 -164.608149 0.0000 BFGS: 9839 19:11:31 -164.608149 0.0000 BFGS: 9840 19:11:31 -164.608105 0.0000 BFGS: 9841 19:11:31 -164.608105 0.0000 BFGS: 9842 19:11:31 -164.608107 0.0000 BFGS: 9843 19:11:31 -164.608105 0.0000 BFGS: 9844 19:11:31 -164.608107 0.0000 BFGS: 9845 19:11:31 -164.608149 0.0000 BFGS: 9846 19:11:31 -164.608106 0.0000 BFGS: 9847 19:11:31 -164.608149 0.0000 BFGS: 9848 19:11:31 -164.608151 0.0000 BFGS: 9849 19:11:31 -164.608105 0.0000 BFGS: 9850 19:11:31 -164.608105 0.0000 BFGS: 9851 19:11:31 -164.608105 0.0000 BFGS: 9852 19:11:31 -164.608105 0.0000 BFGS: 9853 19:11:32 -164.608150 0.0000 BFGS: 9854 19:11:32 -164.608105 0.0000 BFGS: 9855 19:11:32 -164.608105 0.0000 BFGS: 9856 19:11:32 -164.608105 0.0000 BFGS: 9857 19:11:32 -164.608107 0.0000 BFGS: 9858 19:11:32 -164.608105 0.0000 BFGS: 9859 19:11:32 -164.608107 0.0000 BFGS: 9860 19:11:32 -164.608105 0.0000 BFGS: 9861 19:11:32 -164.608107 0.0000 BFGS: 9862 19:11:32 -164.608105 0.0000 BFGS: 9863 19:11:32 -164.608107 0.0000 BFGS: 9864 19:11:32 -164.608105 0.0000 BFGS: 9865 19:11:32 -164.608107 0.0000 BFGS: 9866 19:11:32 -164.608105 0.0000 BFGS: 9867 19:11:32 -164.608149 0.0000 BFGS: 9868 19:11:32 -164.608107 0.0000 BFGS: 9869 19:11:32 -164.608107 0.0000 BFGS: 9870 19:11:32 -164.608105 0.0000 BFGS: 9871 19:11:32 -164.608105 0.0000 BFGS: 9872 19:11:32 -164.608150 0.0000 BFGS: 9873 19:11:32 -164.608105 0.0000 BFGS: 9874 19:11:32 -164.608105 0.0000 BFGS: 9875 19:11:32 -164.608150 0.0000 BFGS: 9876 19:11:32 -164.608105 0.0000 BFGS: 9877 19:11:32 -164.608105 0.0000 BFGS: 9878 19:11:32 -164.608149 0.0000 BFGS: 9879 19:11:32 -164.608107 0.0000 BFGS: 9880 19:11:32 -164.608106 0.0000 BFGS: 9881 19:11:32 -164.608149 0.0000 BFGS: 9882 19:11:32 -164.608149 0.0000 BFGS: 9883 19:11:32 -164.608105 0.0000 BFGS: 9884 19:11:32 -164.608107 0.0000 BFGS: 9885 19:11:32 -164.608108 0.0000 BFGS: 9886 19:11:32 -164.608106 0.0000 BFGS: 9887 19:11:32 -164.608108 0.0000 BFGS: 9888 19:11:32 -164.608106 0.0000 BFGS: 9889 19:11:32 -164.608108 0.0000 BFGS: 9890 19:11:32 -164.608106 0.0000 BFGS: 9891 19:11:32 -164.608108 0.0000 BFGS: 9892 19:11:32 -164.608106 0.0000 BFGS: 9893 19:11:32 -164.608152 0.0000 BFGS: 9894 19:11:32 -164.608106 0.0000 BFGS: 9895 19:11:32 -164.608106 0.0000 BFGS: 9896 19:11:32 -164.608107 0.0000 BFGS: 9897 19:11:32 -164.608108 0.0000 BFGS: 9898 19:11:32 -164.608106 0.0000 BFGS: 9899 19:11:32 -164.608108 0.0000 BFGS: 9900 19:11:32 -164.608106 0.0000 BFGS: 9901 19:11:32 -164.608152 0.0000 BFGS: 9902 19:11:32 -164.608106 0.0000 BFGS: 9903 19:11:32 -164.608150 0.0000 BFGS: 9904 19:11:32 -164.608106 0.0000 BFGS: 9905 19:11:32 -164.608150 0.0000 BFGS: 9906 19:11:32 -164.608150 0.0000 BFGS: 9907 19:11:32 -164.608150 0.0000 BFGS: 9908 19:11:32 -164.608106 0.0000 BFGS: 9909 19:11:32 -164.608106 0.0000 BFGS: 9910 19:11:32 -164.608108 0.0000 BFGS: 9911 19:11:32 -164.608106 0.0000 BFGS: 9912 19:11:32 -164.608108 0.0000 BFGS: 9913 19:11:32 -164.608150 0.0000 BFGS: 9914 19:11:32 -164.608106 0.0000 BFGS: 9915 19:11:32 -164.608151 0.0000 BFGS: 9916 19:11:32 -164.608106 0.0000 BFGS: 9917 19:11:32 -164.608106 0.0000 BFGS: 9918 19:11:32 -164.608108 0.0000 BFGS: 9919 19:11:32 -164.608106 0.0000 BFGS: 9920 19:11:32 -164.608151 0.0000 BFGS: 9921 19:11:32 -164.608106 0.0000 BFGS: 9922 19:11:32 -164.608106 0.0000 BFGS: 9923 19:11:32 -164.608108 0.0000 BFGS: 9924 19:11:32 -164.608150 0.0000 BFGS: 9925 19:11:32 -164.608106 0.0000 BFGS: 9926 19:11:32 -164.608106 0.0000 BFGS: 9927 19:11:32 -164.608108 0.0000 BFGS: 9928 19:11:32 -164.608106 0.0000 BFGS: 9929 19:11:32 -164.608108 0.0000 BFGS: 9930 19:11:32 -164.608106 0.0000 BFGS: 9931 19:11:32 -164.608108 0.0000 BFGS: 9932 19:11:32 -164.608106 0.0000 BFGS: 9933 19:11:32 -164.608151 0.0000 BFGS: 9934 19:11:32 -164.608150 0.0000 BFGS: 9935 19:11:32 -164.608106 0.0000 BFGS: 9936 19:11:32 -164.608150 0.0000 BFGS: 9937 19:11:32 -164.608106 0.0000 BFGS: 9938 19:11:32 -164.608108 0.0000 BFGS: 9939 19:11:32 -164.608106 0.0000 BFGS: 9940 19:11:32 -164.608151 0.0000 BFGS: 9941 19:11:32 -164.608106 0.0000 BFGS: 9942 19:11:32 -164.608150 0.0000 BFGS: 9943 19:11:32 -164.608150 0.0000 BFGS: 9944 19:11:32 -164.608150 0.0000 BFGS: 9945 19:11:32 -164.608150 0.0000 BFGS: 9946 19:11:32 -164.608106 0.0000 BFGS: 9947 19:11:32 -164.608106 0.0000 BFGS: 9948 19:11:32 -164.608108 0.0000 BFGS: 9949 19:11:32 -164.608150 0.0000 BFGS: 9950 19:11:32 -164.608106 0.0000 BFGS: 9951 19:11:32 -164.608108 0.0000 BFGS: 9952 19:11:32 -164.608106 0.0000 BFGS: 9953 19:11:32 -164.608108 0.0000 BFGS: 9954 19:11:32 -164.608106 0.0000 BFGS: 9955 19:11:32 -164.608151 0.0000 BFGS: 9956 19:11:32 -164.608150 0.0000 BFGS: 9957 19:11:32 -164.608150 0.0000 BFGS: 9958 19:11:32 -164.608150 0.0000 BFGS: 9959 19:11:32 -164.608106 0.0000 BFGS: 9960 19:11:32 -164.608106 0.0000 BFGS: 9961 19:11:32 -164.608106 0.0000 BFGS: 9962 19:11:32 -164.608151 0.0000 BFGS: 9963 19:11:32 -164.608106 0.0000 BFGS: 9964 19:11:32 -164.608106 0.0000 BFGS: 9965 19:11:32 -164.608108 0.0000 BFGS: 9966 19:11:32 -164.608106 0.0000 BFGS: 9967 19:11:32 -164.608108 0.0000 BFGS: 9968 19:11:32 -164.608106 0.0000 BFGS: 9969 19:11:32 -164.608108 0.0000 BFGS: 9970 19:11:32 -164.608106 0.0000 BFGS: 9971 19:11:32 -164.608108 0.0000 BFGS: 9972 19:11:32 -164.608106 0.0000 BFGS: 9973 19:11:32 -164.608108 0.0000 BFGS: 9974 19:11:32 -164.608108 0.0000 BFGS: 9975 19:11:32 -164.608150 0.0000 BFGS: 9976 19:11:32 -164.608108 0.0000 BFGS: 9977 19:11:32 -164.608106 0.0000 BFGS: 9978 19:11:32 -164.608106 0.0000 BFGS: 9979 19:11:32 -164.608151 0.0000 BFGS: 9980 19:11:32 -164.608150 0.0000 BFGS: 9981 19:11:32 -164.608106 0.0000 BFGS: 9982 19:11:32 -164.608150 0.0000 BFGS: 9983 19:11:32 -164.608106 0.0000 BFGS: 9984 19:11:32 -164.608151 0.0000 BFGS: 9985 19:11:32 -164.608106 0.0000 BFGS: 9986 19:11:32 -164.608106 0.0000 BFGS: 9987 19:11:32 -164.608150 0.0000 BFGS: 9988 19:11:32 -164.608108 0.0000 BFGS: 9989 19:11:32 -164.608106 0.0000 BFGS: 9990 19:11:32 -164.608150 0.0000 BFGS: 9991 19:11:33 -164.608106 0.0000 BFGS: 9992 19:11:33 -164.608108 0.0000 BFGS: 9993 19:11:33 -164.608106 0.0000 BFGS: 9994 19:11:33 -164.608108 0.0000 BFGS: 9995 19:11:33 -164.608106 0.0000 BFGS: 9996 19:11:33 -164.608108 0.0000 BFGS: 9997 19:11:33 -164.608106 0.0000 BFGS: 9998 19:11:33 -164.608108 0.0000 BFGS: 9999 19:11:33 -164.608106 0.0000 BFGS: 10000 19:11:33 -164.608108 0.0000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 8.329339533255744e-08 eV/Angstrom Maximum stress component: 4.994187555081349e-08 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] basis = [[9.15740849e-01 2.50000000e-01 1.25000000e-01] [8.42591512e-02 7.50000000e-01 1.25000000e-01] [2.50000000e-01 8.42591512e-02 8.75000000e-01] [7.50000000e-01 9.15740849e-01 8.75000000e-01] [5.84259151e-01 2.50000000e-01 6.25000000e-01] [4.15740849e-01 7.50000000e-01 6.25000000e-01] [7.50000000e-01 5.84259151e-01 3.75000000e-01] [2.50000000e-01 4.15740849e-01 3.75000000e-01] [0.00000000e+00 3.92921511e-32 6.04908654e-32] [5.00000000e-01 0.00000000e+00 7.50000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 5.00000000e-01 2.50000000e-01]] cellpar = Cell([[5.009165414189228, 4.186324730852595e-37, 8.019574051259843e-39], [-9.54894047336923e-38, 5.009165414189233, -5.444662715684493e-19], [-1.5505648530478054e-37, -7.81669766364551e-19, 7.476922657904614]]) forces = [[ 8.32933953e-08 4.14348452e-24 -6.18476546e-24] [-8.32933953e-08 8.28696903e-24 -9.00877239e-43] [ 4.14348452e-24 -8.32933953e-08 6.19381896e-24] [ 1.45021958e-23 8.32933953e-08 3.08332924e-24] [-8.32933953e-08 -1.03587113e-23 -6.18476546e-24] [ 8.32933953e-08 3.30252142e-43 -3.09238273e-24] [ 1.03587113e-23 -8.32933953e-08 3.71176463e-23] [-1.45021958e-23 8.32933953e-08 -6.19381896e-24] [ 7.90306953e-30 3.87949246e-42 -3.71085928e-23] [-2.46970923e-30 1.29316415e-42 -1.23695309e-23] [-5.92730214e-30 -1.29316415e-42 1.23695309e-23] [ 1.18546043e-29 -3.87949246e-42 3.71085928e-23]] stress = [-4.99418756e-08 -4.99418756e-08 1.16103640e-08 -3.15468896e-24 -1.57214339e-45 1.49753881e-61] energy per atom = -13.717342308251807 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0