Total energy vs volume

xiaoliang hxiao... at gmail.com
Sun Feb 3 19:04:51 CET 2008


Hi Teo,

Thanks for your help. I have fix the reference cell. I got a smooth
curve.

I wonder how cp2k calculate the number of grid points? Because If I
change the size of reference cell, the number of grid points is
changed as well, I think. Then do we need to  make energy vs reference
cell size plot to get energy convergece, like the test for energy vs
cutoff ?


cheers

xiaoliang


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