An additional comment:
You might consider upgrading from 13.1 to the latest WIEN2k version
(17.1) because of the dynamical Emax in case.in1(c) [1].
[1]
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14937.html
[2]
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg03255.html
[3]
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg03257.html
On 7/15/2017 7:26 AM, Xavier Rocquefelte wrote:
Dear Bingrui Peng
What are the eigenvalues and how many bands do you have in the valence
states.
When you did "x lapw1 -band" what was the energy range of your
calculation.
Look at the case.output1 file, it contains the eigenvalues for each
k-points. You will then see the number of bands and energy range.
Cheers
Xavier
Le 15/07/2017 à 12:57, Peng Bingrui a écrit :
Dear wien2k community
I'm running WIEN2K of 13 version on Linux system.
My case.insp is like this:
-------------------------------------------------------------------------------------------------------------------------------
### 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
1.1 2 4 # line width, line switch,
color switch
### Data configuration
-14.0 28.0 2 # energy range, energy switch
(1:Ry, 2:eV)
1 0.6847884066 # Fermi switch, Fermi-level (in Ry units)
1 99 # number of bands for heavier
plotting 1,1
0 1 1.0 # jatom, jtype, size of
heavier plotting
-------------------------------------------------------------------------------------------------------------------------------
I want to get 99 bands plotted, but there are only 80 bands shown
when I open case.bands.agr. And note that although I set the energy
range to be (-14.0, 28.0) , the highest band, is below 12.0 eV, which
is much lower than 28.0 eV. What should I do to get more bands ?
Thank you very much for your attention.
Sincerely yours,
Bingrui Peng
from the Department of Physics, Nanjing University,
China
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