Dear Wien2k Group Members
I am using Wien2k 12 with k-points parallel installation. Anyone please can
let me know that how to confirm k-points parallel installation by giving
any command in terminal?
Regards
M. Sajjad
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Dear WIEN2k users,
Can I ask you some questions about Wien2Wannier calculation with spin-orbit
coupling (SO)?
I have checked the examples in /w2w_install_dir/templates/, then I found
that
the Wannier function plots for spin-polarized case (testcase2) and
spin-polarized with SO case (testcase3)
Dear Dr. Fecher, dear Dr. Tran,
Thank you for the answer. The first think I did, was to follow w2web.
According to the Userguide, the options for lapw2, qtl, and tetra (the
DOS-relevant programs) are following:
x lapw2 [-c -up|dn -p -so -qtl -fermi -efg -hf -band -eece -vresp -help
files -emin X
Hi Lukasz,
I think the problem with your calculation is due to what was suggested
by Gerhard: you included the contribution of U twice.
You can get some hints from the flow of SCF:
Tue Jul 30 09:45:52 CEST 2013 (x) lapw1 -up -p
Tue Jul 30 09:45:54 CEST 2013 (x) lapw1 -dn -p
Tue Jul 30 09:45:57
Dear Hong,
Thank you for the comment. Unfortunately it does not help.
As far as I understand one should use x qtl program when calculating DOS
with SO, and when one needs properties of f-levels. This is what I did
after the SCF cycle, as shown in my previous email.
I have a feeling that I am
Hi Lukasz,
After the scf cycle, do the following
x lapw2 -up -p -c -so -qtl
x lapw2 -dn -p -c -so -qtl
prepare your case.int file according to the case.qtlup / case.qtldn
files generated at the steps above.
Then:
x tetra -up
x tetra -dn
dosplot -up
dosplot -dn
Best Regards,
Jose
On
Hi Lukasz,
Sorry, I did'nt care you want to use the qtl program. In this case do,
after the scf cycle:
x qtl -up -p -so
x tetra -up
dosplot -up
Regards
Jose
On 30-07-2013 08:14, Jose Mestnik Filho wrote:
Hi Lukasz,
After the scf cycle, do the following
x lapw2 -up -p -c -so -qtl
x lapw2
Dear Jose,
Thank you for your emails, but this does not solve my problem.
If you look at one of my previous emails you could see, that this is
exactly what I did. And this produces different position of the f-levels
in DOS and in Band-structure for the bulk Gd.
Regards,
Lukasz
On 7/30/2013
Dear Lukasz,
Difference between shifted and non-shifted k-mesh?
Best Regards,
Jose
On 30-07-2013 10:01, pl...@physics.ucdavis.edu wrote:
Dear Jose,
Thank you for your emails, but this does not solve my problem.
If you look at one of my previous emails you could see, that this is
exactly
Dear Lukasz,
I would try this for band-structure:
x lapw1 -band -up -p (not -orb as you did)
x lapw1 -band -dn -p (not -orb as you did)
x lapwso -up -p -orb
x spaghetti -up -so -p
Regards,
Jose
On 30-07-2013 10:01, pl...@physics.ucdavis.edu wrote:
Dear Jose,
Thank you for your
Dear Jose, Gerhardt, Hong,
Thank you. It means that my DOS calculation was ok, and my band-structure
calculation was wrong. It took me a while to understand :-)
I hope this solves my problem.
Regards,
Lukasz
On 7/30/2013 3:54 PM, Jose Mestnik Filho wrote:
Dear Lukasz,
I would try this for
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