[Pw_forum] pseudopotential

[Emine Kucukbenli]

Perhaps knowing the physics behind it, the OP assumed that  
vdW-relevant distinguishing factor between pseudopotentials is the XC  
functionals they are generated with. In that case the question would  
be legit and the answer I suppose would go like the following:

Choose a flavor of vdW you want to use, then

for input_dft="vdW-DF" use a revPBE pseudo
for input_dft="vdW-DF2" use a revised-PW86 (the last commit on this  
was some 5h ago so i would use w caution.)

instead, input_dft="vdw-df-c09" or "vdw-df2-c09" should both be used  
with pseudos generated with c09x

And follow the modifications to Modules/funct.f90 file with care for  
addition of new vdW flavors :)

ciao
emine


Quoting Axel Kohlmeyer <akohlmey at gmail.com>:

> On Wed, Jul 25, 2012 at 5:00 PM, bf azi <bfazi90 at gmail.com> wrote:
>> Dear all
>>
>> I have a question about pseudopotential in quantum espresso.
>> Which pseudopotential better for describe "Van der Waals" bonding?
>
> please think about this for a little bit: