[Wien] XMCD S K-edge

[KRISH]

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
Unknownlibc-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> 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
> rydeV                            : output units  eV / ryd  /
> cm-1XMCD                          : omitt these 4 lines for
> non-XMCD-175.4856               : core energies in Ry (grep :1S case.scf)
> /S K-edge1.6  0.6                      : core-hole broadening (eV) for both
> core states0.1                           : 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, NBvalMAXXMCD 1 K      optional line: for XMCD of 1st
> atom and K-edge6             number of choices (columns in *outmat): 2: hex
> or tetrag. case1             Re xx2             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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