Re: [Wien] DFT-D3 Forces

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:

[Wien] Formula full-potential

Dear All I just read paper “Computation of Materials Properties at the Atomic Scale // Karlheinz Schwarz 2015” (4.2. The choice of the potential) and User's Guide (2.2.3 General considerations, formula 2.10), In its general form the LAPW (APW+lo) method expands the potential in the following

[Wien] DFT-D3 Forces

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