[Pw_forum] Effect of Nonlocal Term in rVV10 Functional

[Subhodip Chatterjee]

Dear all,

I am trying to understand the effect of van der Waals interactions in the
stability of various systems. For example, I simply took helium dimer and
did "scf" calculation, in one case, using the full "rVV10" functional and
another calculation omitting the nonlocal part (VV10),i.e. using
"sla+pw+rw86+pbc" as "input_dft",  keeping all other parameters unaltered.
The results indicate that the nonlocal VV10 part destabilizes the system.
Is it consistent? What is the explanation behind it? And is there any
provision in the code so that the nonlocal contribution can be printed in
the output file?
* QE version: 5.1.2 *

-- 

*Best regards*

*Subhodip *
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