[Pw_forum] A system with zero total magnetization and -1 total charge

[Mortaza Aghtar]

Dear all,

dear all I have a 2D BN structure with 3 dangling bonds and I want to add
an extra charge to it. I am now puzzled which of the following inputs are
correct. And in principle is it possible to assign a spin to the added
charge?
I hope my question is clear enough.

Thank you advance for your help.

-------------possibility one-------------

 &SYSTEM
                       ibrav = 4, celldm(1) = 37.340985536, celldm(3) = 1,
                         nat = 127, ntyp = 2,
                     ecutwfc = 32 , ecutrho = 300 ,
                 occupations = 'smearing', smearing = 'gaussian',  degauss
= 0.00200d0,
                       nspin = 2, tot_magnetization = 0,
                  tot_charge = -1,

 /
ATOMIC_SPECIES
    B    10.8100  B.pbe-n-kjpaw_psl.0.1.UPF
    N    14.0070  N.pbe-n-kjpaw_psl.0.1.UPF
---------------possibility two---------------------------
 &SYSTEM
                       ibrav = 4, celldm(1) = 37.340985536,  celldm(3) = 1,
                         nat = 127, ntyp = 4,
                     ecutwfc = 32 , ecutrho = 300 ,
                 occupations = 'smearing', smearing = 'gaussian', degauss =
0.00200d0,
                       nspin = 2, starting_magnetization(3) = 1.0,
starting_magnetization(4)
= -1.0,
                  tot_charge = -1,
 /
ATOMIC_SPECIES
    B    10.8100  B.pbe-n-kjpaw_psl.0.1.UPF
    N    14.0070  N.pbe-n-kjpaw_psl.0.1.UPF
    N1   14.0070  N.pbe-n-kjpaw_psl.0.1.UPF
    N2   14.0070  N.pbe-n-kjpaw_psl.0.1.UPF




Best regards,
Mortaza

 --

Dr. Mortaza Aghtar
Postdoctoral research fellow

Ulm Universität
Institut für Theoretiche Physik
Albert-Einstein-Allee 11
89081 Ulm
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