8 was a typo. Explanations about the name of the file are here:
https://www.chemie.uni-bonn.de/pctc/mulliken-center/software/dft-d3/man.pdf
For SCAN, the file contains
1.0 0.538 0.0 5.42 0.0 4
and in the 2nd line of case.indftd3, "default" has to be replaced
by "none".
On Wednesday 2017-12-27 06:36, Osama Yassin wrote:
Date: Wed, 27 Dec 2017 06:36:14
From: Osama Yassin <oayassi...@outlook.com>
Reply-To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at>
To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at>
Subject: Re: [Wien] SCAN meta-GGA+ DFT-D
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
________________________________________________________________________________________________________________________________________________________________
From: Wien <wien-boun...@zeus.theochem.tuwien.ac.at> on behalf of
t...@theochem.tuwien.ac.at <t...@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 <oayassi...@outlook.com>
Reply-To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at>
To: A Mailing list for WIEN2k users <wien@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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