graphene spin polarization

structure determination,...

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graphene spin polarization

Post by Ahmed_BLG » 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,

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