[Pw_forum] MD+vdW-DF is not implemented?

[Giuseppe Mattioli]

It is! The neb.x wrapper (yes, there is a new implementation of the NEB scheme 
since the QE 4.3 version...) perform NEB calculations by using pw.x as scf 
engine. You can force the input_dft="vdw-df", as usual.
HTH

Giuseppe


On Thursday 30 June 2011 08:01:11 WANG Wei wrote:
> Dear QE users,
>
> I note that the vdW-DF is not implemented in MD calculations (md, vc-md,
> and cp)? is it possible to perform NEB calculations using vdw-DF?
>
> Sincerely yours
> WANG



-- 
********************************************************
- Article premier - Les hommes naissent et demeurent
libres et ègaux en droits. Les distinctions sociales
ne peuvent être fondèes que sur l'utilitè commune
- Article 2 - Le but de toute association politique
est la conservation des droits naturels et 
imprescriptibles de l'homme. Ces droits sont la libertè,
la propriètè, la sùretè et la rèsistance à l'oppression.
********************************************************

   Giuseppe Mattioli                            
   CNR - ISTITUTO DI STRUTTURA DELLA MATERIA   
   v. Salaria Km 29,300 - C.P. 10                
   I 00015 - Monterotondo Stazione (RM)          
   Tel + 39 06 90672836 - Fax +39 06 90672316    
   E-mail: <giuseppe.mattioli at ism.cnr.it>