ABINIT Discussion Forums

Dear all, I'm trying to do a calculation of a C-C dimer (just two carbon atoms) using wavelets. I generated the input file (in attach) and when I run the calculations the following message appears: " STOP nl1: projector region outside cell" I tried to modify ACELL, in order to generate a b...

Olá Matthieu, I was waiting for the calculations that I have submited to finish: the TOTAL magnatization is not given! Yes, I used nsspol = 2 option and I assigned Spinat = 1 to the two transition metal atoms (Co) and zero to all others. The program gives the maximun and the minimum value of the mag...

Hi Mathieu!

Thank for your reply! Cheers,

Adriano

Hellow everybody, I'm interested to get the total magnetization of 3d transition metal dimers adsorbed on surfaces. Starting from a relaxed configuration I did just a SCF calculation (without moving the ions), but ABINIT does not comput the total magnetization for the spin polarized option. I restar...