[Wien] XMCD S K-edge
Fecher, Gerhard
fecher at uni-mainz.de
Mon Feb 1 16:56:11 CET 2021
Dear Peter and Krish,
The XMCD is mentioned only for L and M edges in the manual.
I wonder whether the calculation of XMCD for the K edge using joint makes sense at all.
The XMCD at the K edge is due to scattering (EXAFS) and has a different origin compared to the one at L or M edges
(indeed, the multiple scattering effects appear there, too, but are oftenly neglected, because they are week compared to the spin-orbit effects).
Usually you need two energies in XMCD calculations due to the spin orbit splitting of the core level e.g.: 2p into 2p3/2 and 2p1/2 or 3d int 3d5/2 and 3d3/2
but at the K edge (s-state) you don't have spin-orbit splitting !
In magnetic materials, the only splitting for s states would be a Zeeman type splitting into s(j=1/2, m_j=+1/2) and s(j=1/2, m_j=-1/2) .
Indeed, the m_j (Zeemann) splitting in case of magnetic materials seems obviously to be completely neglected, otherwise one would need much more energies (e.g.: four for p3/2 plus two for p1/2).
(maybe its somewhere in the code, I did not check) thus effects of different radial matrix elements for different m_j wave functions may be omitted.
Further, everything beyond electric dipole approximation seems to be neglected in optics, too.
Ciao
Gerhard
DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."
====================================
Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
and
Max Planck Institute for Chemical Physics of Solids
01187 Dresden
________________________________________
Von: Wien [wien-bounces at zeus.theochem.tuwien.ac.at] im Auftrag von Peter Blaha [pblaha at theochem.tuwien.ac.at]
Gesendet: Montag, 1. Februar 2021 16:23
An: wien at zeus.theochem.tuwien.ac.at
Betreff: Re: [Wien] XMCD S K-edge
Have you tried to put these 2 S-1s eigenvalues for E1 and E2 ?
PS: XMCD was contributed by a user. I've never tried XMCD by myself. Did
you try to repeat the results in the published paper ?
Am 01.02.2021 um 15:06 schrieb KRISH:
> Prof. Peter Blaha,
>
> I used spin polarized + spin-orbit calculation. I have got the spin-up
> and spin-dn S-1s core energies.
> Here are the core energy values:
> cas.scfcup
> 1.ATOM S 4 CORE STATES
> :1S 001: 1S -175.485261107 Ry
> :2S 001: 2S -14.238881461 Ry
> :2PP001: 2P* -10.241763425 Ry
> :2P 001: 2P -10.149047898 Ry
>
> cas.scfcdn
> 1.ATOM S 4 CORE STATES
> :1S 001: 1S -175.486319774 Ry
> :2S 001: 2S -14.239790578 Ry
> :2PP001: 2P* -10.243054336 Ry
> :2P 001: 2P -10.150333457 Ry
>
> How can I resolve the issue? Could you help me?
>
> Thank you.
> KRISH
>
> On Sun, 31 Jan 2021 at 15:26, KRISH <krish.odc at gmail.com
> <mailto:krish.odc at gmail.com>> wrote:
>
> Dear Wien2k Users,
>
> My question is, I am not sure, how to choose the core_E2 value.
>
> The only core values available for S-atom in the SCF file are:
>
> 1.ATOM S 4 CORE STATES
>
> :1S 001: 1S -175.486319774 Ry
>
> :2S 001: 2S -14.239790578 Ry
>
> :2PP001: 2P* -10.243054336 Ry
>
> :2P 001: 2P -10.150333457 Ry
>
>
> If I select Core_E2 as -175.486 and Core_E1 as any one of the
> remaining values, I get NAN in the produced case.xmcd file for
> RIGHT_POL, LEFT_POL, and XAS;. Has anyone ever tried K-edge XMCD?
> Could someone help me?
>
> Best regards,
>
> KRISH
>
>
>
> On Mon, 25 Jan 2021 at 16:00, KRISH <krish.odc at gmail.com
> <mailto:krish.odc at gmail.com>> wrote:
>
> Dear WIEN2k users,
>
> The above mentioned case.injoint input file gives me syntax
> error when I do
> x joint -up
>
> forrtl: severe (59): list-directed I/O syntax error, unit 5, file /home/krish/WIEN2k/us-lsda-op-xm2/us-lsda-op-xm2.injoint
> Image PC Routine Line Source
> joint 0000000000420A0E Unknown Unknown Unknown
> joint 0000000000443534 Unknown Unknown Unknown
> joint 000000000040B368 MAIN__ 196 joint.f
> joint 0000000000402E5E Unknown Unknown Unknown
> libc-2.17.so <http://libc-2.17.so/> 00002B6258A68C05 __libc_start_main Unknown Unknown
> joint 0000000000402D69 Unknown Unknown Unknown
> 0.002u 0.003s 0:00.00 0.0% 0+0k 0+8io 0pf+0w
> error: command /opt/ohpc/pub/wien2k/18.2/joint upjoint.def failed
>
>
> I am not sure how to fix this. Could someone help me?
>
> Thank you.
> KRISH
>
> On Fri, 22 Jan 2021 at 18:14, KRISH <krish.odc at gmail.com
> <mailto:krish.odc at gmail.com>> wrote:
>
> Dear Wien2k Users,
>
> I am using wien2k 18.2 for the computation of XMCD spectra.
> I tried to compute S K-edge XMCD spectra for my system (US).
> However, whilst doing that I encountered a problem for the
> specification K-edge values in the case.injoint file.
> The injoint is given below.
> /
> /
> /*1 9999 9999 : LOWER,UPPER and (optional)
> UPPER-VAL BANDINDEX
> -0.0000 0.00100 1.0000 : EMIN DE EMAX FOR ENERGYGRID IN ryd
> eV : output units eV / ryd / cm-1
> XMCD : omitt these 4 lines for non-XMCD
> -175.4856 : core energies in Ry (grep :1S
> case.scf) /S K-edge
> 1.6 0.6 : core-hole broadening (eV)
> for both core states
> 0.1 : spectrometer broadening (eV)
> 6 : SWITCH
> 4 : SWITCH
> 2 : NUMBER OF COLUMNS
> 0.1 0.1 0.3 : BROADENING (FOR DRUDE MODEL
> - switch 6,7 -
> ONLY)*
> /
> /
> /
> For the M45 edge we specify 3D and 3D* edge values in Ryd. I
> am not sure about the K-edge. The only core values available
> for S-atom in the SCF file are:
>
> 1.ATOM S 4 CORE STATES
>
> :1S 001: 1S -175.486319774 Ry
>
> :2S 001: 2S -14.239790578 Ry
>
> :2PP001: 2P* -10.243054336 Ry
>
> :2P 001: 2P -10.150333457 Ry
>
>
> Can someone help, how can I select the higher core energy?
>
>
> The corresponding case.inop file is given below:
>
> /*9999 1 number of k-points, first k-point
> -10.0 10.0 9999 Emin, Emax for matrix elements, NBvalMAX
> XMCD 1 K optional line: for XMCD of 1st atom and K-edge
> 6 number of choices (columns in *outmat): 2: hex
> or tetrag. case
> 1 Re xx
> 2 Re yy*/
>
> /*OFF ON/OFF writes MME to unit 4 */
>
> Am I missing anything here? Could someone help?
>
> Thanks in advance.
>
>
> Best regards,
>
> KRISH
>
>
>
>
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