ABINIT Discussion Forums

Dear all!

I noticed a typo in the "Part-0. Ground-state properties of AlAs and general parameters" of NLO Tutorial. It is said:"For comparison, results with ecut=5 are also reported and, in that case, were obtained at the optimized lattice constant of 10.64 bohr.", while looking at the alas_str.out from /abinit-5.8.4/tests/tutorespfn/Tutorial-NLO/PART0-STRUC directory can reveal that ecut = 5 Ha gives acell = 7.5232751513E+00 Bohr for ngkpt = 6 6 6 (it's not better for denser meshes).

It's not smth important, but for consistency reasons to be rechecked.

Yours

Igor Lukacevic

ilukacevic wrote: lattice constant of 10.64 bohr.", while looking at the alas_str.out from /abinit-5.8.4/tests/tutorespfn/Tutorial-NLO/PART0-STRUC directory can reveal that ecut = 5 Ha gives acell = 7.5232751513E+00

Hello Igor,

10.64 is the cubic lattice constant, whereas acell is the linear length of the primitive lattice vectors (as it should be). I have added cubic to the phrase on the lattice constant, but this should not be a problem once people understand how abinit works with acell.

Matthieu

My bad. I apologize.

Igor