[Pw_forum] Query regarding vdW Griemme Correction

[shashi bhusan mishra]

Dear Users,
           I have a confusion about adding van der waal's grimme correction
to my system. In my system I have put a adsorbate layer on top of a
substrate, the distance of separation is around 4 angstrom but when I add
vdw correction the separation decreases to 3.2 angstrom. With inclusion of
only vdW interaction, I got the separation and the adsorption energy.
However, I need to add Grimme D2 type vdW correction. Do I need to write

​
input_dft='vdw-DF'
                          vdw_corr = 'Grimme-D2'​

or    only the correction: vdw_corr= 'Grimme-D2' without mention input dft.
I am attaching the input file. Please, let me know correction inclusion of
grimme vdW correction. This varition leads to differnt separation as well
as adsorption energy.


Thanks and regards,

Shashi Bhusan Mi
​shra​

Research Scholar,
​
​
Dept.
​o​
f Physics,
IIT Madras-36




​​
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