ABINIT Discussion Forums

Dear abiniters, may I kindly ask/propose to add the I/COHP (Lmto) feature to ABINIT? As a chemist I find this weighting of the DOS extremely helpful. I found this article: "Crystal Orbital Hamilton Population (COHP) Analysis As Projected from Plane-Wave Basis Sets", available here: m Since...

Dear Alain, thank You very much for help! Meanwhile it makes sense to me that a smaller value of r_paw leads to fewer projectors - at the cost of more planewaves/valence declarations needed to describe the excluded regions. I will report my experiences of the running geometry-optimizations. Christian

Dear all, as an unexperienced user of abinit/atompaw I try to generate PAW-Potentials for La and S to do geometry-optimizations. Using the given atompaw.input files for La and S I chose "loggrid" and then lowered the number of gridpoints until there was a difference in energy of 1mHa betwe...

Thank You very much, I will have a look at it now.
Chr

I would be very interested in some benchmarks vs. CPU - if You have the time to do some.
Chr.

Dear all, I do need Your advice when it comes the to geometry-optimization of monoclinic lanthanoid chalcogenides. I‘m searching for transition-pressures between monoclinic and orthorhombic phases and found two ways how to get them using Abinit. - Optimize atomic positions only, in a second run then...

Dear all, I'm trying to get information about pressure-induced phase-transitions (monoclinic/orthorhomb.) of lanthanum sulfides. For this task I would like to use Abinit and ELK as an comparison (as mentioned in one of the tutorials). I'm new to calculating and have several questions concerning conv...