Cell Optimization: failed to compare the lattice parameter with XRD data, how to change the setting in input?
jingyu... at gmail.com
Thu Mar 3 15:24:05 UTC 2016
I met a problem which stops me to further study my system. I am doing the
cell optimization of MOF crystal which is a cubic structure. I always
failed to compare my calculated lattice parameter with the experimental
data though I try to change the setting in the input, such as increase the
cut_off from 300 to 350, increase the EPS in QS to 10-12, in SCF to 10-7.
The lattice from my calculation is 0.2 angstrom larger than the XRD data.
But my VASP results is close to the experimental data. I also found other
calculation result which is also close to the experimental result too.
Could you please give me some suggestions about the setting? Is there any
setting I could try to get better data?
I will be very grateful！
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