Search found 3 matches

by Jamil Missaoui
Wed Mar 17, 2021 11:09 am
Forum: Ground state
Topic: Relaxation of the lattice paramters and atomic positions with NEB method
Replies: 0
Views: 14354

Relaxation of the lattice paramters and atomic positions with NEB method

Dear all, I am trying to calculate transition paths by finding the Minimal Energy Path (MEP) connecting two minima of series of images. I am using the image moves Nudged Elastic Band (NEB) method ( imgmov =5). It is clear from the output file that ionmov and optcell should be equal to 0 when using i...
by Jamil Missaoui
Fri Nov 16, 2018 10:43 am
Forum: Ground state
Topic: ionic optimization convergency
Replies: 1
Views: 1943

ionic optimization convergency

Dear all, I tried to perform an ionic optimization for my system of transition metal dichalcogenides MX2, with an impurity of a molecule of oxygen. the problem is that it works well and converges with Sulfur (S) and it doesn't converge with Tellurium (Te) (i.e. the chalcogen atoms X) with the same t...
by Jamil Missaoui
Mon Oct 01, 2018 2:24 pm
Forum: Ground state
Topic: structure relaxation problem
Replies: 1
Views: 1791

structure relaxation problem

Dear all, I tried to relax my system consisting of a layered structure with the presence of a molecule between the layers, the problem stills always the same with different positions. In the first iteration there is a warning message "nstep= 800 was not enough SCF cycles to converge; although i...