ABINIT Discussion Forums

Dear all, I am trying to make some DOS and projected DOS calculations. I checked my outputs and I observed that the curves are not smooth. The DOS is computed every 0.001 Hartree. Does anyone know how to choose this interval for which the DOS is computed. I have not found any input variable that all...

Dear ebousquet,

I tried with the pseudopotentials that you recommended me and it worked well. Finally, I reached a good precision after the convergence studies. Thank you.

Dear ebousquet, I am using the NC pseudopotentials of the first table of https://www.abinit.org/psp-tables , which is the official page of Abinit. Are these the same than the ones you recommended me ( http://www.pseudo-dojo.org )? Thank you for your help. I am looking forward to your answer. Nahasam...

Dear All, I want to study the effect of doping in the electronic structure of a certain compound. Until now, I have used PAW pseudopotentials because the ecut needed for them (and for my system) is acceptable. However, I read that doping via mixalch can only be performed with Norm Conserving (NC) ps...

Dear Ebousquet, First of all, thank you for your help. I have checked the use of memory: it says that the process should use less than 3733.193 Mbytes. At this moment, without being running the calculation, there are more or less 3 Gbytes free. I think that the problem is the memory, as you suggeste...

Dear all, I am performing a band calculation (iscf=-2) of 170 bands with PAW pseudopotentials, starting from a density calculated in a previous SCF calculation. The eigenvalues corresponding to all the K points are calculated, but when the mean kinetic energies of the last K point are being written,...