[Wien] XMCD S K-edge

[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.odc at 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.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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