Dear all
I don't know if WIEN2k can give the Fermi surface?
Thanks
XW
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To: wien at zeus.theochem.tuwien.ac.at
Sent: Sunday, October 12, 2008 3:12 PM
Subject: [Wien] Fermi surface
Dear all
I don't know if WIEN2k can give the Fermi surface?
Thanks
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- Original Message -
From: Lo_wan_2005LDA+DMFT
To: wien at zeus.theochem.tuwien.ac.at
Sent: Sunday, October 12, 2008 3:12 PM
Subject: [Wien] Fermi surface
m: Lo_wan_2005LDA+DMFT
> To: wien at zeus.theochem.tuwien.ac.at
> Sent: Sunday, October 12, 2008 3:12 PM
> Subject: [Wien] Fermi surface
>
>
> Dear all
>
> I don't know if WIEN2k can give the Fermi surface?
>
> Thanks
>
> XW
>
&
Dear Wien2k Users
I'm working in the electronic structure and Fermi surface of CoSi2. I have
finished the SCF of CoSi2.
If any one of you have some experimence on working on the xcrysden. please
let me know How can I visualize the Fermi surface of CoSi2.
sincerely
A S Hamid
Qassim University
--
Dear All
I am a regular user of WIEN2k from the last five years. I did calculation
for the Fermi surface without spin orbit coupling. Now I want to calculate
the Fermi surface with Spin Orbit coupling. But I get empty unit cell.
Please kindly guide how I can calculate the FS with SO.
with best r
Dear Wien2k Users,
is there a way to obtain a Fermi surface with orbital characters?
So far I have only found a solution for Quantum-ESPRESSO
https://fermisurfer.osdn.jp/en/_build/html/qe.html#compute-and-display-projection-onto-the-atomic-orbital
I'm wondering if there is one for Wien2k.
Ma
Dear Wien2k Users
I'm working in the electronic structure and Fermi surface of CoSi2. I have
finished the SCF of CoSi2.
If any one of you have some experimence on working on the xcrysden. please
let me know How can I visualize the Fermi surface of CoSi2.
sincerely
A S Hamid
Qassim University
The limited advice I can give is:
a) See the xcrysden documentation on Visualization of Fermi surface:
http://www.xcrysden.org/doc/fermi.html
b) Try searching the past posts on the wien2k mailing list
(http://www.wien2k.at/reg_user/mailing_list/). For example, the
following links may be usefu
Search the WIEN2k and XCrySDen mailing list archives at
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/maillist.html
http://www.democritos.it/pipermail/xcrysden/
as the topic came up in the past; just last month in the WIEN2k list it
was reposted that XCrySDen's fermi surface does
Not that I know.
As you may know, WIEN2k can do bandstructures with "character-plotting",
so that it is fairly easy to identify manually which band (Fermi surface
sheet) has which orbital character.
However, there is no graphical solution, because unfortunately Xcrysden
cannot colour an isos
Dear Prof. Balaha and all wien2k users:
I have done a calculation with -orb and -SO(spin-orbital coupling). When
I plot the Fermi Surface
throughout the XCrySDen, the acquiescent command in xcrysden is "x lapw1 -c up"
and "x lapw2 -c -up -fermi".
My question is the fermi surface in xcrysden wi
Hi,
The commands in xcrysden are basic.
For cases with spin-orbit coupling, one simplest way to get around is
to fool the xcrysden
by copying case,outputso to case.output1 and proceeding to
plot the Fermi surface (that is, forgetting the steps like x lapw1 -c -
up etc.).
An alternative is to m
Dear all,
I have some doubts about plotting the Fermi surface of a GGA+U+SO
calculation in Xcrysden. After a self-consistence run with runsp_lapw -p
-orb -so, I followed the steps in [1] to calculate the inputs for rendering
the Fermi surface,
x lapw1 -up -p
x lapw1 -dn -p
x lapwso -orb -up -p
x l
Dear Prof. Blaha and Wien2k users,
I am trying to plot the Fermi surface in XCrySDen for a system with
spin-orbit coupling.
After I finish the self-consistency calculations by
run_lapw -so -cc 0.0001 -i 40 -p
I save the data and start the following to prepare the data for Fermi
surface plotti
Dear Prof. Blaha and Wien2k users,
I searched through the archive again and found Prof. Blaha has
suggested using cat case.output1_1 case.output1_2 ... > case.output1
after the procedure
> x lapw1 -p
> x lapwso -p
> x lapw2 -so -fermi -p
and render the Fermi surface in xcrysden.
I will give it
As far as I remember, xcrysden does not support -so
It wants to read the eigenvalues from a filecase.output1
However, with spin-orbit the program lapwso creates case.outputso.
Thus, try to fool xcrysden by cp case.outputso case.output1
(and use a similar trick for parallel calc.)
Ji
Dear Jian-Xin,
The Fermi surface can not be plotted from a parallel calculation because
XCrysden needs the eigenvalues from a single case.output1* file. From a
parallel calculation a separate case.output1* file is produced for each cpu.
So to solve the problem you need to write a small script (
Dear David and Prof. Blaha,
I used cat command to glue all files case.output1_* into a single file
case.output1 and it worked fine.
I didn't use the awk program yet. If David have such a program, I
would like to have it.
You may send it directly to jxzhu at lanl.gov.
Thanks a lot for the hel
Dear Prof. Blaha,
It works!
Do you have a comment on my following observation?
>> Also I noticed in the case folder, the case.in1c is empty but the
>> case.in2c is not empty.
>> It was just because of the file case.in1c being empty that I failed
>> to run x kgen -so.
>> Of course, I also fai
No, if you concatenate the outputso files (and not the output1up or dn
files), you should have all bands and be able to plot all fermi surfaces.
Am 23.10.2018 um 10:18 schrieb Wing Chi YU:
Dear all,
I have some doubts about plotting the Fermi surface of a GGA+U+SO
calculation in Xcrysden. Aft
Dear All,
I have done non-magnetic GGA+SOC+U calculations with U and J for a material
containing rare earth element. Without SOC and U the Fermi surface is 4
fold symmetric but when I performed GGA+SOC+U calculations the Fermi
surface is not 4 fold symmetric. Before applying SOC the position of the
Dear All,
I have not got any suggestion for the question. If anyone can give me some
suggestions that would be great. If you need more information about the
structure or the problem then please let me know.
Sincerely,
Anup Pradhan Sakhya (Ph.D.)
Visiting Post-Doctoral Fellow
DCMP&MS, TIFR, Mumbai
Dear Prof. Blaha,
I have used the following structure file for non-magnetic calculations with
U and J. The U and J was used for the Sm atom and the calculations were
fine. I performed the calculations using runsp_c_lapw -orb -p.
Title
P LATTICE,NONEQUIV.ATOMS: 2 221 Pm-3m
MODE OF CALC=RELA uni
One needs more information.
Just a few possibilities:
I do NOT understand how you did a "nonmagnetic" GGA+U calculation. It
works ONLY in spinpolarized mode (but of course you can restrict the
spin to zero)
Make sure that you do NOT use a shifted k-mesh for FS calculation.
And make sure
Dear Prof Blaha,
I have performed non magnetic spin polarized calculations using
runsp_c_lapw -orb. I have not shifted the k-mesh for FS calculations. I
couldn't use the command x kgen -so for FS calculations as I got the
following error.
forrtl: severe (24): end of file during read, unit 20, file
Something must be wrong, but there is not enough information. Post your
struct file together with an exact description of what you are doing.
What was the direction of magnetization ?
On 11/8/18 7:47 AM, Anup Shakya wrote:
Dear All,
I have not got any suggestion for the question. If anyone ca
A couple comments:
1) To remove the "emacs: Command not found", you could install emacs.
For example, something like "sudo apt-get install emacs25" on Ubuntu [
https://askubuntu.com/questions/851633/emacs-25-on-ubuntu-16-10 ]. Or
in .bashrc, you could change
export EDITOR="emacs"
to anoth
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