[Wien] XMCD S K-edge

[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> 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  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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