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....@gmail.com
<mailto:krish....@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....@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
_______________________________________________
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
--
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at
WWW: http://www.imc.tuwien.ac.at
-------------------------------------------------------------------------
_______________________________________________
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
