Dear sir,
I have done calculations according your suggestions.
I got cohesive energy at 0 K is as follows.
934.7 kJ/mol
749.6 kJ/mol (with dispersion correction)
731.7 kJ/mol (with 2x2x1 k-point)
670.0 kJ/mol (Experiment at 0 K)
I increased plane wave cutoff to 35 to 40 Ryd., there is no change
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.ima...@gmail.com> wrote:
> Dear prof. *STEFANO DE GIRONCOLI*
>
> Many thanks for spontaneous reply. On the basis of your answer, If I
> understood
dear Venkataramana Imandi
nspin=2 + starting_magnetization/=0 should be ok for your case i think.
the value of the starting magnetization should not be very important.
Its role is to break the up/down symmetry in the first iteration and
then the code should reach self consistency.
Unless the
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 fi
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 va
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
