[Pw_forum] Cohesive energy of bulk Iridium

[Venkataramana Imandi]

Dear prof. Stefano,
Thank you very much for kind your help.
I will check results.

On Sat, Oct 3, 2015 at 2:59 PM, Venkataramana Imandi <
venkataramana.imandi at gmail.com> wrote:

> 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
>



-- 
venkataramana
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