[Wien] XMCD S K-edge

[Gavin Abo]

It looks like the error is most likely because you gave the program one 
core value (E_core1 of -175.4856 on line 5) when it must have two.

As seen under section "8.11.3 Input" on page 170 of the WIEN2k 19.1/19.2 
usersguide [1], the joint program also must have as input an E_core2 
value in case.injoint.

In addition, the joint program most likely only reads one "/:/ 
SWITCH/"**/line in case.injoint (the 6 value in your case).  So after 
you have resolved the current error, later on you might encounter 
another error due to the second "/:/ SWITCH/"**/line (with the 4 value).

Also, after you read about the SRC_joint bug fix under VERSION_19.1: 
17.6.2019 on the updates page [2] which would be a joint program bug in 
previous versions such as the WIEN2k 18.2 version that you are using, 
you will probably want to use the latest WIEN2k version (currently 
WIEN2k 19.2).

[1] http://www.wien2k.at/reg_user/textbooks/usersguide.pdf
[2] http://www.wien2k.at/reg_user/updates/

On 1/25/2021 3:30 AM, KRISH 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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