ABINIT Discussion Forums

Thank you gonze for the first and complete corrections!

The file t96.in has been very useful! It corrects all my major problems of the last days (not only on the magnetic structure).
Thank you once again!

Hello I would like to obtain the total energy of the Hematite (Fe2O3) and compare it with its non-magnetic case. In this type of calculations, the symmetry is really important, and remains the most important problem in input file. The Hematite is built from the space group n°167 (trigonal structure)...

I'm actually using the PAW pseudopotentiels given here : http://www.wfu.edu/~natalie/papers/pwpaw/periodictable/periodictable.html , with the GGA form. I've also tried to create my own pseudopotentials with Atompaw. For example for the Mg, I've created a pseudo like that : -Valence electrons : 3s or...

Hum... I see. I've just made one of the most stupid mistake of my life... This way, the overlap totally disappear, that's the best part. Remains that the lattice parameter obtained is still too small (around 2.99 Angstr) in regards of the value with which we started (4.211 Angstr). Thank you very mu...

Hello, I'm a beginner in the use of Abinit for quantum chemistry calculations. I wanted to start with the "simple" case of the MgO structure (Fm3m). I'm performing the calculations in the PAW mode, with the GGA-made pseudopotentials given on the website. Strange thing is that, these pseudo...