ABINIT Discussion Forums

Dear Bernard, thanks for the info! As I would rather stay with the more tested PsPs instead of the rare PAW data for chromium, I will try it with the occ numbers as you suggested first! Btw: is there any option in Abinit to keep the magnetization fixed such that only one of the solutions will be aim...

Dear Matthieu, thank you for the hint. I just saw, that ionmov 1 should be relaxation with some friction. Nope, the only reason to go away from BFGS was, that I was not sure, whether my problems were related to it. After adding the options I mentioned before, the Broyden scheme also works as I expec...

Dear Simon, thank you for the fast reply! Of course, I will immediately counter this with another question (actually, shame on me, but I'm a very novice in DFT still...) The LDA+U tutorial shows application together with the PAW technique. Is this mandatory? (PAW data for chromium is rather rare, wh...

P.S.:
It seems adding

nsym 1
chkprim 0

to the input file solved the problem. The coordinates are now moving freely.

Just wanted to give some update,
Oliver

Hi! I have been trying for days to get a converged solution of an isolated chromium atom, but no luck here. Maybe I'm doing something wrong with the input. My final approach was to use a spin-polarized calculation using the occupations below to get the 3d^5, 4s^1 configuration (see options below). W...

Hi folks! Using ABINIT, I was trying to find the optimized geometry of the CrO2Cl2 molecule. I found some old literature values (somewhere from the 70s) that I used as a starting point. After convergence testing (i.e. energy cutoff and cell size), I first tried using the BFGS scheme (ionmov 2) for t...