ABINIT Discussion Forums

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...

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...

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...