Did you search the mailinglist for recent threads about xmcd ?
There was a patch for a severe bug mentioned just a few weeks ago.
Regards
Am 27.06.2018 um 07:11 schrieb Jose Maria Castillo:
Dear Prof. Blaha and Wien2k users,
I am using WIEN2k version WIEN2k_17.1 for calculating XMCD spectra
Dear Prof. Blaha and Wien2k users,
I am using WIEN2k version WIEN2k_17.1 for calculating XMCD spectra of
Fe3O4 at the L23 edge for Fe. First, I did a spin polarized
calculation using:
init_lapw (using default settings)
runsp_lapw -ec 0.0001
and then a calculation including spin orbit coupling.
In your case.insp, try changing the font switch to 0, 1, 2, or 3:
- top of file: case.insp ---
### Figure configuration
5.0 3.0 # paper offset of plot
10.0 15.0 # xsize,ysize [cm]
1.0 4 # major ticks, minor ticks
1.0 1 # character height, font switch
The WIEN2k
If it helps, there are the following related posts:
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg06138.html
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg03184.html
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg01143.html
Dear developers and users
I need to calculate work function of a semiconductor. I have not done this
calculation before.
I tried to complete the MgO example in the web (2016-work shop by prof. Blaha)
and watched the video too. It explains the way for creating supercell nicely
and I could
Did you try to add "-s lapw1" in your command line dedicated to the
DFT+U calculation ? Remove any *dmat* files before.
W.
Le 26/06/2018 à 22:46, shaymlal dayananda a écrit :
Dear William
It is a error (messed up with another case.dayfile ) in the mail when
I copy the day file to the mail,
Dear William
It is a error (messed up with another case.dayfile ) in the mail when I copy
the day file to the mail, other than that , the problem and the errors are the
same.
Thank youDaya
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Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
Hi,
I noticed in your dayfile your filenames and directory name are
inconsistent.
--
case.dayfile is ;
Calculating *U3O8-8.5-5000* in /scratch/WIEN2k17/*UB-8.5-5000*
on gra144 with PID 28448
...
--
William
Le 26/06/2018 à 21:29, shaymlal dayananda a écrit :
Dear Prof.
Hi,
I had a brief question about the case.inxs SPLIT parameter. For an L23
absorption edge, experimentally there appears to be a ~23 eV split
between the L3 and L2 edges. This appears to be reflected in the :2P and
:2PP core levels in case.scfc. In this case, to properly calculate the
26.06.2018 10:56, Riyajul Islam пишет:
There is no iprtf parameter in case.insp file.
o'k. I'll do the job:
I go into the directory with spaghetti
make a search in all files of iprtf
among other ***.f files see the program inview.f
look inside:
!.read data configuration
read(5,6010)
26.06.2018 08:57, Riyajul Islam wrote:
when I ran spaghetti program
SPAGH: Read band energy from case.output1
number of k-points read in case.vector= 101
error in input: iprtf shall be <= 3
The program tells you that the parameter iprtf is wrong in your input
files. Look in the
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