[Wien] SCAN meta-GGA+ DFT-D

[Osama Yassin]

Dear Prof Tran


I created the file .dftd3par.localhost (localhost is my hostname) and placed it in my home directory. However, dftd3 stops with error after lapw0. You mentioned in your email that the name name has to be "8.dftd3par.hostname". Is the number "8" is a typo or it has to be there?!.


I understand that the file is a free format and the parameters are to be in the following sequence (for BJ)


1 0.538 0 5.42 4

where:

s6=1

a1= 0.538

s8=05.42

a2=version

alpha is not used

What is wrong with me?

Osama


Sent from Outlook<http://aka.ms/weboutlook>
________________________________
From: Wien <wien-bounces at zeus.theochem.tuwien.ac.at> on behalf of tran at theochem.tuwien.ac.at <tran at theochem.tuwien.ac.at>
Sent: Tuesday, December 26, 2017 11:17:25 PM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] SCAN meta-GGA+ DFT-D

Hi,

SCAN and D3 were combined here
https://journals.aps.org/prb/abstract/10.1103/PhysRevB.94.115144

To use this method, you need to specify parameters in a file
8.dftd3par.hostname). More details are in Sec. 7.2 of the user's guide.

FT


On Tuesday 2017-12-26 17:57, Osama Yassin wrote:

>Date: Tue, 26 Dec 2017 17:57:57
>From: Osama Yassin <oayassin63 at outlook.com>
>Reply-To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
>To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
>Subject: [Wien] SCAN meta-GGA+ DFT-D
>
>
>Hello
>
>
>Is the the SCAN and/or revTPSS meta-GGA functionals compatible with DFT-D?..
>
>
>Sent from Outlook
>
>
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