graphene spin polarization
Posted: Thu Aug 02, 2018 7:21 pm
Hi abinit users,
I try to calculate the magnetic moment in a graphene supercell 5*5 in the presence of an adsorbed hydrogen.
The problem is that I always find zero total magnetization. My input file,log files are attached below.
The atomic positions are relaxed by optcell 0 and 9.
Total magnetization (from the atomic spheres): 0.003379
Total magnetization (exact up - dn): 0.003369
I need your suggestion.
Thanking in advance.
Best regards,
Ahmed
I try to calculate the magnetic moment in a graphene supercell 5*5 in the presence of an adsorbed hydrogen.
The problem is that I always find zero total magnetization. My input file,log files are attached below.
The atomic positions are relaxed by optcell 0 and 9.
Total magnetization (from the atomic spheres): 0.003379
Total magnetization (exact up - dn): 0.003369
I need your suggestion.
Thanking in advance.
Best regards,
Ahmed