[Wien] DFT-D4

[Tran, Fabien]

I have not yet looked at the details how dftd4 works with input/output files. If it is like dftd3 then very few modifications are needed in the x_lapw and run_lapw scripts


________________________________
From: Wien <wien-bounces at zeus.theochem.tuwien.ac.at> on behalf of Gavin Abo <gsabo at crimson.ua.edu>
Sent: Saturday, December 7, 2019 2:54 PM
To: wien at zeus.theochem.tuwien.ac.at
Subject: Re: [Wien] DFT-D4


At [1], there is:

$ dftd4 [options] <file>

where file is a valid xyz-file (coordinates in Ångström) or a Turbomole coord file containing only the $coord data group with coordinates in Bohr.

In the WIEN2k 19.1 usersguide [2] under section "9.24 struct2poscar", there is:

struct2poscar creates the files case.poscar and case.xyz from case.struct.

Have you tried using the xyz file from WIEN2k with dftd4 to see if it works or not?

On 12/7/2019 2:17 AM, Wien2k User wrote:
Dear Prof.P. Blaha;


Is there any way to add dft-4 to WIEN2k?

[1] https://github.com/dftd4/dftd4

[2] http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf
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