Availability of vdW-DF1/2 functionals

fabiano.corsetti · Post by **fabiano.corsetti** » Mon Sep 19, 2011 2:54 pm

Hello,

I am interested in performing some calculations on bulk gold using the van der Waals vdW-DF functionals. As far as I can tell these are not yet included in the current distribution, as setting vdw_xc=1,2 in my input parameters does not affect the calculation at all. Am I missing something about how to compile the code/set up the calculation? If not, would it be possible to acquire a version of the code with these experimental functionals to try out?

Many thanks in advance for your help,

Fabiano Corsetti
Imperial College London

irm20 · Post by **irm20** » Wed Jan 11, 2012 2:56 pm

Hi Fabiano,
I am having a similar problem. I am trying to include van der Waals interactions while simulating graphite. I found the pseusopotential that well extimates the 'c' side of the unit cell, but then when I add the input variable vdw_xc 1 (I've tryed as well with 2 using an other functional) nothing change, and i have the same result as before, as if I never added this variable. I am using now the 6.10.3 version of ABINIT, and i am wandering what is going wrong.
Thank you for you attention

Valentina Dellacà

mverstra · Post by **mverstra** » Sun Jan 22, 2012 4:06 pm

Almost done as far as I know (a bit belated 1 year after Fabiano's post), but 6.10.1 release notes say:

D.20 On-going effort to provide vdW functionals for ABINIT.
(see D.7 of the 6.4 release notes)
Work by C. Espejo, Y. Pouillon, AH. Romero and X. Gonze.

http://www.abinit.org/downloads/source- ... notes.html

cheers

Matthieu

JEJohns · Post by **JEJohns** » Sun Apr 07, 2013 2:00 am

I wanted to bump this up a bit, and ask in the friendliest of manners (since I'm neither developing nor paying for the code, being polite is the only thing I've got) if moving the vdW-DF1/2 functionals into the debugging stage with the new release means that they can be used, but need testing against known results? As a cursory trial, it appears that simply changing vdw_xc to 1 or 2 still doesn't change the calculation, and the variables are still listed as developmental.
Cheers,
James

mkirkegaard · Post by **mkirkegaard** » Wed Jul 15, 2015 10:17 pm

Hello,

I am experiencing the same thing - setting vdw_xc to 1 or 2 has no effect on my calculations. I am using Abinit 7.10.4. Is there something wrong with how I compiled the code, or is this still a known issue?

Thanks,
Marie

recohen · Post by **recohen** » Tue Dec 26, 2017 4:28 pm

Apparently this is still the case. Including df2 does absolutely nothing but print the variable out. I trusted abinit too much. At least an error should be printed if one tries to use an unimplemented feature.

recohen · Post by **recohen** » Sun Mar 11, 2018 11:29 am

Someone must know the status?! Apparently it has been years and no response to the forum?

ebousquet · Post by **ebousquet** » Tue Mar 13, 2018 9:14 am

Hi Ron,
According to what is published in this recent paper it should be OK?
https://journals.aps.org/prb/abstract/1 ... .93.144304
I'll ask if someone using/implementing it can reply to you (I never used the wdW)...
All the best,
Eric

ebousquet · Post by **ebousquet** » Fri Mar 16, 2018 4:10 pm

Hi Ron,
Camilo Espejo, who implemented the vdW in Abinit, has a technical problem to reply in the forum, so please find here his response:

Hi (recohen) Ron,
It's been our fault not to stop Abinit execution if vdw_xc=1,2. Currently if any of these values is set, Abinit will not actually call for the vdW-DF module. This issue will be corrected asap in the development version .
Some bugs remain to be solved before we can make the implementation of vdW-DF publicly available, since the values of the vdW energy we are getting now are not fully reliable. I think this will take two more months. I'll let you know when the fully operational implementation can be found in the development version.
Regards,
Camilo.

recohen · Post by **recohen** » Mon Jul 23, 2018 4:03 pm

Thank you very much! I was wondering if there was any update on when this will be available?
Sincerely,
Ron

cespejo · Post by **cespejo** » Thu Sep 13, 2018 2:51 pm

Hi Ron, I hope that vdW-DF1/2 functionals will be working for the start of the 8.11.1 version. This is in one month.
Cheers,

Camilo

ABINIT Discussion Forums

Availability of vdW-DF1/2 functionals

Availability of vdW-DF1/2 functionals

Re: Availability of vdW-DF1/2 functionals

Re: Availability of vdW-DF1/2 functionals

Re: Availability of vdW-DF1/2 functionals

Re: Availability of vdW-DF1/2 functionals

Re: Availability of vdW-DF1/2 functionals

Re: Availability of vdW-DF1/2 functionals

Re: Availability of vdW-DF1/2 functionals

Re: Availability of vdW-DF1/2 functionals

Re: Availability of vdW-DF1/2 functionals

Re: Availability of vdW-DF1/2 functionals