Search found 4 matches

by markus
Sun Oct 12, 2014 12:30 pm
Forum: eOn
Topic: eon @ vasp
Replies: 1
Views: 12302

eon @ vasp

Hi, I'd like to perform some dimer calculations with eon and VASP. I've seen that there is an MPI and a 'over files' interface to VASP. I'd like to use the 'over files' interface. Could you provide a set of input files as an example, please? Are there some special options in INCAR that are important...
by markus
Mon Sep 22, 2014 9:39 am
Forum: VTSTTools
Topic: At which points are energies evaluated
Replies: 4
Views: 7113

Re: At which points are energies evaluated

thank you very much
by markus
Sun Sep 21, 2014 9:28 am
Forum: VTSTTools
Topic: At which points are energies evaluated
Replies: 4
Views: 7113

Re: At which points are energies evaluated

Dear Prof. Henkelman, thank you very much for the answer. Are there any important differences in the implementations of the dimer-method between the EON and VaspTSTTools; or differ both implementationts in the same details from the original description (JCP 111, 7010 ) of your method? Cold you give ...
by markus
Sat Sep 20, 2014 2:19 pm
Forum: VTSTTools
Topic: At which points are energies evaluated
Replies: 4
Views: 7113

At which points are energies evaluated

Dear VTSTT-Developers, at which points are the energies evaluated in the current version of VTSTTools? Is the energie at the midpoint still interpolated as described in the original paper of Prof. Henkelman, or is the VTSTTools implementation following the approach by Heyden et al. where energies an...