[Pw_forum] Cohesive energy of bulk Iridium

[Venkataramana Imandi]

Dear prof. *STEFANO DE GIRONCOLI*

Many thanks for spontaneous reply. On the basis of your answer, If I
understood correctly, I can use nspin=2 for atomic Iridium and bulk Iridium
(since Iridium is paramagnetic from literature data). However, I have to
specify starting_magnetization in the input file in the both atomic Iridium
and bulk Iridium
input files. The keywords list information says that values range between
-1 (all spins down for the valence electrons of atom type 'i') to 1 (all
spins up). Iridium has three unpaired electrons in the spin up.
1. It indicates can I use starting_magnetization(1)=1 along with nspin=2.
2. If not that value, what value I have to use, I don't know, please
suggest me.
3. I am not using full relativistic pseudopotential for Iridium, so, I can
skip nspin=4, am I correct ?.

 Please verify my assumptions.
 The reply of previous thread of clean stop of running job, now I got clean
stop during running job.


On Sat, Oct 3, 2015 at 12:52 PM, Venkataramana Imandi <
venkataramana.imandi at gmail.com> 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
>



-- 
venkataramana
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