he code there exists
> no variable Ueff=U-J). It is only in case.inorb that you can
> choose Ueff=U-J by setting J=0.
>
> On Thursday 2019-08-29 09:39, 杨柯 wrote:
>
> >Date: Thu, 29 Aug 2019 09:39:37
> >From: 杨柯
> >Reply-To: A Mailing list for WIEN2k users
&
ut should give quite similar
> depending on the case. There is short discussion on that in Sec. III of
> https://journals.aps.org/prb/abstract/10.1103/PhysRevB.79.035103
>
> I don't understand your question
> "Is the J value does not work when I use the SIC method?"
>
> FT
&g
Dear Experts,
I'm testing the DFT+U part right now. I'm a little confused here and hoping
one of you could help me out.
The ORB part of Wien2K-Usersguide has a detailed description of the three
different methods of LDA+U.
The effective U approach (SIC) is recommended.
The following is an
as the 3d and thus behave "like the 3d".
>
>
> On 7/14/19 1:37 PM, 杨柯 wrote:
> > Thanks for your reply.
> > I know what you're saying.
> > The question is that although the deepest 1S with up and down spin
> > energyies are basially the same,
> >
> 主题: Re: [Wien] 1s core state energy level reversal
>
> Hi,
>
> The more a state is deep, the less it should be affected by
> spin polarization. 1S the deepest and the up and down spin
> energies are basically the same.
>
> F. Tran
>
> On Sunday 2019-07-14 07:21, 杨
Dear Blaha and others,
I'm doing a Co3+ 3d5 High Spin Ferromagetic system.
The 1s,2s,2p*,2p,3s were treated as Core-state.
The case.scf file output the Core-state energy level.
The next five rows are up spin level for Co3+.
:1S 001: 1S-556.883091083 Ry
:2S 001: 2S
PDOS for 3d transition metal
>
> If you grep for :EIG in case.scf, you can see where the 3p states are.
>
> On Friday 2019-07-12 09:30, 杨柯 wrote:
>
> >Date: Fri, 12 Jul 2019 09:30:51
> >From: 杨柯
> >Reply-To: A Mailing list for WIEN2k users
> >To: A Mailing
with same angular momentum,
> but different quantum number were both treated as valence,
> then case.outputst would tell you approximately were they should
> appear on the DOS.
>
> FT
>
> On Friday 2019-07-12 03:13, 杨柯 wrote:
>
> >Date: Fri, 12 Jul 2019 03:13:1
ll possible PDOS (of all atoms and all l values)
> this package can renormalize the PDOS, such that the interstital DOS is
> "removed" and distributed into the corresponding atomic PDOS.
>
>
>
> Am 11.07.2019 um 16:54 schrieb 杨柯:
> > Dear Blaha and others,
> >
>
Dear Blaha and others, Now, I'm trying to plot the 3s,3p or 4s,4p PDOS for 3d
transition metal. I'm not sure the standard output s,p orbital for transition
metal is 3s,3p or 4s,4p.If not, how can I obtain the 3s,3p,4s,4p PDOS for the
transition metal.Any suggestion are welcome.Thank you very
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
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