[Pw_forum] Cohesive energy of bulk Iridium

[Venkataramana Imandi]

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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