Re: [Wien] SCAN meta-GGA+ DFT-D

2017-12-27 Thread Osama Yassin
vin Abo <gs...@crimson.ua.edu> Sent: Wednesday, December 27, 2017 5:50:09 PM To: wien@zeus.theochem.tuwien.ac.at Subject: Re: [Wien] SCAN meta-GGA+ DFT-D The following you say you have containing 3 dots .dftd3.par.localhost is not that same as 2 dots: .dftd3par.localhost The hostname local

Re: [Wien] SCAN meta-GGA+ DFT-D

2017-12-27 Thread Gavin Abo
The following you say you have containing 3 dots .dftd3.par.localhost is not that same as 2 dots: .dftd3par.localhost The hostname localhost might be okay or it might not be.  Your case.dayfile indicates that your hostname may need to be localhost.localdomain.  Thus, you might need to

Re: [Wien] SCAN meta-GGA+ DFT-D

2017-12-27 Thread Osama Yassin
__ From: Wien <wien-boun...@zeus.theochem.tuwien.ac.at> on behalf of t...@theochem.tuwien.ac.at <t...@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 ab

Re: [Wien] SCAN meta-GGA+ DFT-D

2017-12-27 Thread tran
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

2017-12-27 Thread Gavin Abo
In the dftd3.f of dftd3.tgz for V3.2 Rev 0 at https://www.chemie.uni-bonn.de/pctc/mulliken-center/software/dft-d3/get-the-current-version-of-dft-d3 the lines 1531 - 1538 are: ! read parameter file from home directory   call system('hostname > .tmpx')   open(unit=43,file='.tmpx')

Re: [Wien] SCAN meta-GGA+ DFT-D

2017-12-26 Thread Osama Yassin
ttp://aka.ms/weboutlook> 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,

Re: [Wien] SCAN meta-GGA+ DFT-D

2017-12-26 Thread Osama Yassin
t 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

Re: [Wien] SCAN meta-GGA+ DFT-D

2017-12-26 Thread tran
: 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 a

[Wien] SCAN meta-GGA+ DFT-D

2017-12-26 Thread Osama Yassin
Hello Is the the SCAN and/or revTPSS meta-GGA functionals compatible with DFT-D?.. Sent from Outlook ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the