[Pw_forum] Cohesive energy of bulk Iridium

[stefano de gironcoli]

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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