2D cg3-scan of cryst_PBE-D3paw900 (opttol=1e-3): x1 x2 E V1 a b c alp bet gam file 8.3411 14.8724 -6.60845 10.0837 8.341 14.872 11.056 90.000 90.945 90.000 33 8.3385 14.8739 -6.60845 10.0774 8.338 14.874 11.052 90.000 91.016 90.000 13 8.3398 14.8705 -6.60845 10.0782 8.340 14.871 11.054 90.000 90.999 90.000 23 8.3431 14.8487 -6.60845 10.0767 8.343 14.849 11.064 90.000 91.013 90.000 12 8.3444 14.8417 -6.60845 10.0758 8.344 14.842 11.066 90.000 90.968 90.000 21 8.3455 14.8402 -6.60845 10.0760 8.345 14.840 11.066 90.000 90.955 90.000 31 8.3473 14.8357 -6.60845 10.0748 8.347 14.836 11.066 90.000 90.948 90.000 11 8.3448 14.8406 -6.60845 10.0742 8.345 14.841 11.065 90.000 90.925 90.000 32 8.3490 14.8348 -6.60845 10.0738 8.349 14.835 11.063 90.000 90.938 90.000 22 8.3490 14.8346 -6.60845 10.0737 8.349 14.835 11.063 90.000 90.938 90.000 cg3 ----------------------------------------------------------------------------------------------- 8.3437 14.8509 -6.60845 10.0767 8.344 14.851 11.061 90.000 90.967 90.000 Mean 0.0034 0.0165 0.00000 0.0030 0.003 0.017 0.006 0.000 0.034 0.000 StandardDeviation 8.3385 14.8348 -6.60845 10.0738 8.338 14.835 11.052 90.000 90.925 90.000 min 8.3490 14.8739 -6.60845 10.0837 8.349 14.874 11.066 90.000 91.016 90.000 max