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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