[Pw_forum] Using martyna-tuckerman with VdW functionals

Paolo Giannozzi paolo.giannozzi at uniud.it
Tue Apr 1 18:53:28 CEST 2014

Martyna-Tuckerman acts on the electrostatic (Hartree) potential only.
I don't think there is any danger in using it together with vdW-DF
functionals, as long as you use it for a non-periodic system


On Tue, 2014-04-01 at 11:23 -0400, xiaochuan Ge wrote:
> Dear all,
> I have no experience of using assumu_isolate=martyna-tuckerman in the
> scf calculation, but I am afraid that MT is not straightforward with a
> non-local functional. Being not confident to use it blindly, I would
> like to ask if anyone can give some comments, may I use MT with VdW as
> in the case of LDA?  
> I appreciate your help very much. 
> ===================
> Dr. Xiaochuan Ge (Giovanni)
> Center for Functional Nanomaterials
> Brookhaven national laboratory 
> ===================
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Paolo Giannozzi, Dept. Chemistry&Physics&Environment, 
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222 

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