Hi,
To which extent do the DFT and experimental spectra differ?
Is there still some very vague qualitative resemblance?
In practice DFT is an approximate method.
That means that disagreement with experiment is
always expected.
F. Tran
On Saturday 2019-05-04 12:30, KRISH wrote:
Date: Sat, 4
Dear Prof. F. Tran
Thank you very much
if I understand correctly, for a given atom, is the total magnetic moment
the sum? MMI+ORB
Le sam. 4 mai 2019 à 18:19, a écrit :
> Yes the moment can change. In particular, with SOC the
> orbital component may be non-zero.
> Inside the atomic spheres, the
Dear wien2k users;
I have doing an LDA+U calculation and i have added spin-orbit coupling
calculation. does the magnetic moment change between LDA+U and LDA+U+SOC?
if it's yes, where can I find its value?
Thank you
___
Wien mailing list
Yes the moment can change. In particular, with SOC the
orbital component may be non-zero.
Inside the atomic spheres, the spin component is :MMI
and the orbital component is :ORB
On Saturday 2019-05-04 17:53, Wien2k User wrote:
Date: Sat, 4 May 2019 17:53:33
From: Wien2k User
Reply-To: A
Dear Wien2k Users,
I am new to Wien2k. I am using WIEN2k 18.2 in Linux. I tried to calculated
XMCD spectra for US compound.
I have used the following steps to calculate the XMCD spectra for US (NaCl
structure)
1. cif2cell us.cif
2. init_lapw
3. runsp_lapw
4. delete brodyn files
5. initso_lapw
I think in case.injoint number of columns should be 7, base on your input in
case.inop.
Sent from Yahoo Mail on Android
On Sat, May 4, 2019 at 12:15 PM,
t...@theochem.tuwien.ac.at wrote: Hi,
To which extent do the DFT and experimental spectra differ?
Is there still some very vague
yes
On Saturday 2019-05-04 18:30, Wien2k User wrote:
Date: Sat, 4 May 2019 18:30:59
From: Wien2k User
Reply-To: A Mailing list for WIEN2k users
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] magnetic moment with SOC calculation
Dear Prof. F. Tran
Thank you very muchif I understand
Thank you very much
Le sam. 4 mai 2019 à 19:15, a écrit :
> yes
>
> On Saturday 2019-05-04 18:30, Wien2k User wrote:
>
> >Date: Sat, 4 May 2019 18:30:59
> >From: Wien2k User
> >Reply-To: A Mailing list for WIEN2k users <
> wien@zeus.theochem.tuwien.ac.at>
> >To: A Mailing list for WIEN2k users
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