It looks like the error is most likely because you gave the program one
core value (E_core1 of -175.4856 on line 5) when it must have two.
As seen under section "8.11.3 Input" on page 170 of the WIEN2k 19.1/19.2
usersguide [1], the joint program also must have as input an E_core2
value in case.injoint.
In addition, the joint program most likely only reads one "/:/
SWITCH/"**/line in case.injoint (the 6 value in your case). So after
you have resolved the current error, later on you might encounter
another error due to the second "/:/ SWITCH/"**/line (with the 4 value).
Also, after you read about the SRC_joint bug fix under VERSION_19.1:
17.6.2019 on the updates page [2] which would be a joint program bug in
previous versions such as the WIEN2k 18.2 version that you are using,
you will probably want to use the latest WIEN2k version (currently
WIEN2k 19.2).
[1] http://www.wien2k.at/reg_user/textbooks/usersguide.pdf
[2] http://www.wien2k.at/reg_user/updates/
On 1/25/2021 3:30 AM, KRISH 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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