[Wien] DFT-D3 Forces

[tran at theochem.tuwien.ac.at]

Hi,

This problem was maybe due to a bug in a particular version of the Intel
Fortran compiler for particular choice of optimization flags. If this
problem appears, this should be visible since the forces are completely
wrong. Here some solutions to be sure to avoid this problem:
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg11341.html

F. Tran

On Tue, 8 Dec 2015, Bruno Landeros wrote:

> I found in a 2014 mail that there was a problem with the dftd3 executable
> for the computation of forces.
> 
> Does anyone know if this problem was solved with the last release of the
> dftd3 package?
> 
> Thanks,
> 
> Bruno
> 
>