UT theoretical chemistry code forum

hi further to this discussion and to the paper kindly provided by Graeme (rare event MD dynamics simulations of plasma induced surface ablation), I would like to mention that this paper is a really clear evidence of the need for dissipation in treating this type of physics, rendering equilibrium bar...

hi again just to make sure the warning "ions are too close" is not a mistake on my side, the direction vector that you enter in your input file (MODECAR) is that in cartesian coordinates or else, in lattice vector fractional coordinates? certainly the direction vector is updated at every d...

hi,

just rephrasing my enquiry: will you please let me know whether I must discard/throw away at once any dimer calculation in which the "ions are too close" warning (and subsequent jump of the atom(s) getting out of such a trap) appears?

thanks

Manuel

hello during my dimer-method runs for atomic displacement/defect creation in bulk germanium, I have observed that it is not uncommon to encounter, depending on the case at hand (the specific direction selected for atomic displacement, the size of the unit cell), with the following situation: your in...

thanks a lot for your reply and your paper

"non-equilibrium effects" is then the key physics in ion-bombardment

regards

Manuel

hi again I would like to add one point to my previous message. The literature on threshold displacement energies of solids, from the point of view of ab-initio calculations, concentrates on ab-initio molecular dynamics (mostly siesta, there are probably no more than 2 papers on vasp using ab-initio ...

hello I would like to enquiry about the applicability or the min-mode methods, particularly regarding the type of problem I am working with Let me please explain in detail (coming from a non-expert..). I am trying to determine energy barriers which vary within the range 10-100 eV. To me, this is pro...

hello I have been looking at the dimer-method example provided with the VTST distribution and, as a newcomer, I would like to understand one point that is not clear please let me know why when you grep the total energy inside OUTCAR, you can see that it going down, and the final energy is the lowest...