nspin is used to define whether you are performing a
non magnetic (nspin=1,default), collinear magnetic (nspin=2) or
non-collinear/fully relativistic (nspin=4) calculation.
In the atomic case if you want to fix the total spin (the up/dw density
unbalance) you can use
the total_magnetization variable (there use to be a redundant
multiplicity variable but i think it has been suppressed).
In most cases you just run nspin=2 calculations specifying a non-zero
starting_magnetization to break the up/dw symmetry
stefano
On 03/10/2015 09:22, Venkataramana Imandi wrote:
Dear all
I want to calculate ground state total energy of single Iridium
neutral gaseous atom.
The electronic configuration of Iridium atom is [Xe].4f^14.5d^7.6s^2
and in the 5d orbital, three unpaired electrons are there.
So, the resultant spin multiplicity is 4. Hence, in keywords list,
nspin=4 or noncolin=.true. is essential.
I am asking that whether nspin means spin multiplicity or not ?.
Am i correct for determining total energy of Iridium with nspin=4 or
noncolin=.true. ?
In case of bulk Iridium (total atoms=72), then can I skip nspin=4 or
noncolin=.true. ?
In case of bulk Iridium electrons can get paired or not ?
Finally I want to calculate cohesive energy of bulk Iridium.
I am extremely say sorry, if questions are fundamental and trivial.
Any suggestions are appreciated and thanks in anticipated.
venkataramana
PhD student
IIT Bombay
Mumbai
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