[Wien] SCAN meta-GGA+ DFT-D

[Osama Yassin]

Dear Tran and Gavin

I followed your recommendations as follows


1- File name: .dftd3.par.localhost

2- File location: /home/osama

3- File content: 1.0 0.538 0.0 5.42 0.0 4

4- case.indftd3:

method     bj
func       none
grad       yes
pbc        yes
abc        yes
cutoff     95
cnthr      40
num        no


The run gives:


>   stop error

>   dftd3       (16:48:34)
>   struct2poscar       (16:48:34)
-------- .machine0 : 3 processors
>   lapw0 -dftd3 -p     (16:48:31) starting parallel lapw0 at Wed Dec 27 16:48:31 +03 2017

    cycle 1     (Wed Dec 27 16:48:31 +03 2017)  (40/99 to go)

    start       (Wed Dec 27 16:48:31 +03 2017) with lapw0 (40/99 to go)


using WIEN2k_17.1 (Release 30/6/2017) in /home/osama/Wien2k171
on localhost.localdomain with PID 24331

Please comment about this



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: Wednesday, December 27, 2017 3:42:22 PM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] SCAN meta-GGA+ DFT-D

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 <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: 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-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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