Availability of vdW-DF1/2 functionals

Total energy, geometry optimization, DFT+U, spin....

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fabiano.corsetti
Posts: 3
Joined: Mon Sep 19, 2011 11:55 am

Availability of vdW-DF1/2 functionals

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
Posts: 9
Joined: Thu Sep 29, 2011 10:42 pm

Re: Availability of vdW-DF1/2 functionals

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
Posts: 655
Joined: Wed Aug 19, 2009 12:01 pm

Re: Availability of vdW-DF1/2 functionals

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
Matthieu Verstraete
University of Liege, Belgium

JEJohns
Posts: 55
Joined: Sun May 02, 2010 5:30 pm

Re: Availability of vdW-DF1/2 functionals

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
Posts: 1
Joined: Mon Jun 15, 2015 7:20 pm

Re: Availability of vdW-DF1/2 functionals

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
Posts: 36
Joined: Tue Apr 30, 2013 10:48 pm

Re: Availability of vdW-DF1/2 functionals

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
Posts: 36
Joined: Tue Apr 30, 2013 10:48 pm

Re: Availability of vdW-DF1/2 functionals

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
Posts: 469
Joined: Tue Apr 19, 2011 11:13 am
Location: University of Liege, Belgium

Re: Availability of vdW-DF1/2 functionals

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
Posts: 469
Joined: Tue Apr 19, 2011 11:13 am
Location: University of Liege, Belgium

Re: Availability of vdW-DF1/2 functionals

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 :oops: .
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.
Last edited by ebousquet on Wed Sep 12, 2018 1:59 pm, edited 1 time in total.

recohen
Posts: 36
Joined: Tue Apr 30, 2013 10:48 pm

Re: Availability of vdW-DF1/2 functionals

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
Posts: 21
Joined: Fri Feb 26, 2010 8:12 pm

Re: Availability of vdW-DF1/2 functionals

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

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