[Wien] DFT-D4

[Gavin Abo]

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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