2D scan of cryst_PBE-D3paw900_MA (opttol=-1): x1 x2 E V1 a b c alp bet gam file 5.8762 7.5694 -6.91370 10.9496 11.816 5.876 7.864 90.000 105.734 90.000 34 5.8871 7.5653 -6.91369 10.9772 11.831 5.887 7.867 90.000 105.910 90.000 33 5.9050 7.5580 -6.91369 10.9788 11.808 5.905 7.846 90.000 105.579 90.000 45 5.8874 7.5660 -6.91369 10.9790 11.831 5.887 7.867 90.000 105.911 90.000 cg3 5.9142 7.5443 -6.91369 10.9804 11.813 5.914 7.837 90.000 105.719 90.000 44 5.9197 7.5283 -6.91369 10.9720 11.818 5.920 7.827 90.000 105.887 90.000 43 5.9202 7.5168 -6.91369 10.9439 11.804 5.920 7.807 90.000 105.678 90.000 55 5.8592 7.5669 -6.91368 10.9253 11.828 5.859 7.873 90.000 106.022 90.000 22 5.8391 7.6099 -6.91367 10.9328 11.810 5.839 7.901 90.000 105.608 90.000 15 5.8652 7.5503 -6.91367 10.9170 11.833 5.865 7.862 90.000 106.182 90.000 21 5.9431 7.5050 -6.91367 10.9714 11.807 5.943 7.797 90.000 105.735 90.000 54 5.8749 7.6263 -6.91367 11.0310 11.818 5.875 7.918 90.000 105.599 90.000 35 5.8343 7.6147 -6.91366 10.9445 11.825 5.834 7.912 90.000 105.754 90.000 24 5.8264 7.6036 -6.91366 10.9138 11.825 5.826 7.905 90.000 105.863 90.000 13 5.8284 7.5982 -6.91366 10.9003 11.815 5.828 7.893 90.000 105.699 90.000 14 5.8334 7.6155 -6.91366 10.9351 11.815 5.833 7.907 90.000 105.594 90.000 25 5.8355 7.5700 -6.91365 10.8900 11.833 5.836 7.881 90.000 106.153 90.000 11 5.8222 7.5861 -6.91365 10.8880 11.833 5.822 7.894 90.000 106.045 90.000 12 5.8296 7.5666 -6.91364 10.8722 11.831 5.830 7.868 90.000 105.910 90.000 23 5.9527 7.4840 -6.91364 10.9621 11.811 5.953 7.781 90.000 105.879 90.000 53 5.8879 7.4929 -6.91364 10.8734 11.830 5.888 7.797 90.000 106.063 90.000 32 5.8966 7.4915 -6.91364 10.8879 11.831 5.897 7.802 90.000 106.216 90.000 31 5.9454 7.4911 -6.91363 10.9768 11.830 5.945 7.795 90.000 106.064 90.000 42 5.9394 7.4828 -6.91363 10.9519 11.828 5.939 7.793 90.000 106.223 90.000 41 5.9809 7.4799 -6.91359 11.0176 11.821 5.981 7.783 90.000 106.043 90.000 52 5.9795 7.4685 -6.91358 11.0015 11.825 5.979 7.778 90.000 106.220 90.000 51 ----------------------------------------------------------------------------------------------- 5.8878 7.5474 -6.91366 10.9438 11.822 5.888 7.848 90.000 105.895 90.000 Mean 0.0504 0.0500 0.00003 0.0440 0.009 0.050 0.048 0.000 0.217 0.000 StandardDeviation 5.8222 7.4685 -6.91370 10.8722 11.804 5.822 7.778 90.000 105.579 90.000 min 5.9809 7.6263 -6.91358 11.0310 11.833 5.981 7.918 90.000 106.223 90.000 max