[Wien] XMCD S K-edge

Lee, Yongbin [A LAB] yblee at iastate.edu
Wed Feb 3 14:57:29 CET 2021


Dear Krish,

   Did you edit "*.inc" file for printing out S atom core-wavefunction?
Since you get M45 edges I guess you edited the file but just want to make sure.

Best,
Yongbin
________________________________
From: Wien <wien-bounces at zeus.theochem.tuwien.ac.at> on behalf of KRISH <krish.odc at gmail.com>
Sent: Wednesday, February 3, 2021 10:38 AM
To: wien at zeus.theochem.tuwien.ac.at <wien at zeus.theochem.tuwien.ac.at>
Subject: Re: [Wien] XMCD S K-edge

Dear Prof. Peter Blaha and Yongbin,

I have already successfully calculated XMCD spectra for the U M45 edges.
I got into trouble for the S K-edge computation.

When I checked the case.symmat1up file I got NAN values. Here is the detail of the file

    T   K       LEFT        RIGHT         ALL

   KP:     1 NEMIN NEMAX :     1   54 dE:*****10.00 K:         1

    1s    1          NaN          NaN
    1s    2          NaN          NaN
    1s    3          NaN          NaN
    1s    4          NaN          NaN
    1s    5          NaN          NaN
    1s    6          NaN          NaN
   .
   .
   .

I am not sure what went wrong here. For all the K-points I am getting the same like the above.
The case.inop file is given below:

99999 1       number of k-points, first k-point
-25.0 10.0 9999 Emin, Emax for matrix elements, NBvalMAX
XMCD 1 K      optional line: for XMCD of 1st atom and Kedge spectrum
2             number of choices (columns in *outmat): 2: hex or tetrag. case
1             Re xx
3             Re zz
OFF           ON/OFF   writes MME to unit 4

Choices:
1......Re <x><x>
2......Re <y><y>
3......Re <z><z>
4......Re <x><y>
5......Re <x><z>
6......Re <y><z>
7......Im <x><y>
8......Im <x><z>
9......Im <y><z>

How can I fix this? Could you help me?

Thank you.
KRISH

On Mon, 1 Feb 2021 at 19:36, KRISH <krish.odc at gmail.com<mailto:krish.odc at gmail.com>> wrote:
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<mailto: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<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


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