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-boun...@zeus.theochem.tuwien.ac.at> on behalf of KRISH
<krish....@gmail.com>
Sent: Wednesday, February 3, 2021 10:38 AM
To: wien@zeus.theochem.tuwien.ac.at <wien@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....@gmail.com<mailto:krish....@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....@gmail.com<mailto:krish....@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....@gmail.com<mailto:krish....@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....@gmail.com<mailto:krish....@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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