[Wien] XMCD S K-edge

[Peter Blaha]

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.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
> 
> 
> 
> 
> _______________________________________________
> Wien mailing list
> Wien at 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: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at
-------------------------------------------------------------------------