Hi,
The SOC contribution to the total energy is included in the sum
of the orbital energies. It is not calculated and printed separately.
FT
On Thursday 2019-06-13 05:07, 杨柯 wrote:
Date: Thu, 13 Jun 2019 05:07:30
From: 杨柯
Reply-To: A Mailing list for WIEN2k users
To: wien
Subject: [Wien
Dear WIEN2k users，
After I did a signle calculation of LSDA+U+SOC. In the output file, where
can i find energy about soc part.
Thanks for your kind attention, best of all.
--
Yours sincerely,
Ke Yang
Department of Physics, Fudan University
Handan Road 220, Shanghai 200433, China
Dear Blaha and others,
I'm doing a t2g2 system. I have a problem that the total energy at the xy1xz1
is bigger than the xz1yz1 about 40 meV in LSDA+U.
But the energy is now about 20meV when I plus SOC in this system at xy1xz1 and
the orbital moment about 1 uB is observed and there are no
hem.tuwien.ac.at>;
: Re: [Wien] lsda
In general, to do this calculation you need to find another code.
If you are an expert in using Wien2k there is a method that might work,
although I doubt that it will converge. You would need to do something like
write a fortran (or C, o
In general, to do this calculation you need to find another code.
If you are an expert in using Wien2k there is a method that might work,
although I doubt that it will converge. You would need to do something like
write a fortran (or C, or C++) routine that will average the density within
the RMT
Dear WIEN2K users,
I want to force everything but only one atom d states to be
non-spinpolarized. For example, there are two Fe atoms in a unit cell, and I
want to keep only one Fe atom to be spinpolarized, while the other to be
non-spinpolarized. Would anyone tell me how to carry out this
My first guess would be that the local coordinate systems at the sites
in question do not coincide with the crystalografic coordinate system.
The orbitals and moments are handled in local coordinates while you
orient the magnetization along some direction in the crystalografic
basis. Your
Hello, everyone.
I use wien2k with LSDA+U+SO method to calculate the AFM. And set the direction
of magnetization in (1,0,0).
However, I found that spin moment and orbital moment not only had x component
but also had y component.
At sometime, the y component was larger than x direction. My
LDA+U depend on the occupation of the different d orbitals.
If you start with some particular, but arbitrary occupation (this
isd what you might do, when starting from scratch and not from a converged
GGA calculation), it may happen that you are trapped in a LOCAL minimum.
(This could happen
Hi,
what is the purpose of first doing a LSDA calculation before turning on U?
Is it related to double counting?
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Hi, in the userguide, it says that if LDA+U is used in an unrestricted,
general way, it introduces an orbital field in the calculation. And it also
recommends turning on spin-orbital interaction first and then slowly turn on
LDA+U.
What does an unrestricted, general way mean?
The
Dear Dr. Uday,
The article by Madsen and Novak Calculating the effective U in APW methods.
NiO might help you.
All the best,
R.K.Thapa
Mizoram University
On Fri, Aug 27, 2010 at 9:47 PM, puday at iitk.ac.in wrote:
Dear WIEN2K user,
How one can find out the values of on-site
Dear WIEN2K user,
How one can find out the values of on-site Coulomb repulsion(Hubbard U
)and atomic-orbital intra-exchange energy J (Hund?s parameter) for an atom
in a compound using LSDA+U calculation?
Is there any systematic process?Please suggest me.
Regards,
Uday Paramanik
Dept. of Physics
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