Is this a spin-polarized + spin-orbit calculation ? This is needed for XMCD.
Then you should have a spin-up and dn S-1s eigenvalue.
Am 31.01.2021 um 10:56 schrieb KRISH:
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....@gmail.com
<mailto:krish....@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....@gmail.com
<mailto:krish....@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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