Dear Wein users
I am using mBJ potential to perform spin-polarised calculations on a
perovskite structure. The scf file shows spin magnetic moment. Can I have
the info about its orbital moment also using "runsp" command as I have used
or I need to give some more command .
Please reply
Regards
--
0.23087
O2 =0.17575
total moment in the CELL =3.87383
Looking at the moments, can I say Co is in high spin state, as the moment
is still low than its actual theoretical high spin moment (~5 muB).
Thanks and Regards
On Tue, May 10, 2016 at 5:24 PM, Komal Bapna wrote:
> Dear Prof. Peter
> Th
present
configuration. Please suggest how to calculate spin state for the given
configuration, so that I can modify further.
Thanks and Regards
On Mon, May 9, 2016 at 3:59 PM, Komal Bapna wrote:
> Sir,
>
> Its true that we can not generate "ionic" electron density with
>
d Co4+ are different and
accordingly the magnetic moments.
Please suggest.
Thanks
On Fri, May 6, 2016 at 3:18 PM, Komal Bapna wrote:
> Dear Wien users
>
> I am working on Sr2CoO4. Here I wanted to study the system with different
> spin state configuration of Co4+, which is known to
Dear Wien users
I am working on Sr2CoO4. Here I wanted to study the system with
different spin state configuration of Co4+, which is known to be
valence state of Co in this system. I could understand how to create:
(a) High-spin configuration
(b) Intermediate spin configuration
(c) Low-sp
Dear Wien users,
I am working on a half metallic system consisting of transition metal
elements where there are DOS for one type of spins and gap at Ef for other
spin. Is it a good idea to use mBJ+U for such systems over other potentials?
Please suggest.
--
*Komal*
_
Dear Wien users
I am working on Sr2CoO4. Here I wanted to study the system with
different spin state configuration of Co4+, which is known to be
valence state of Co in this system. I could understand how to create:
(a) High-spin configuration
(b) Intermediate spin configuration
(c) Low-sp
Dear Wien users
I want to get the non-magnetic ground state of a system. I am not able to
find if there is any difference between run_lapw and runsp_c_lapw commands.
Which command I should use.
Regards
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Dear Wein users
I have a unit cell with formula A2BO4 (7 atoms). I need to dope 25% of C at
A site (A1.5C0.5BO4). To get required composition I need to generate 14
atoms in supercell. While trying to generate supercell in Wein2K, only
possible number of atoms (6, 8, 16, 32, 24, 48 atoms) can be ge
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