You are right. This is an approximate treatment of magnetism +
spin-orbit coupling and in principle spins could mix,
However, for core states this is a good approximation (there is an old
paper by Guo, ... Blaha showing this for bcc Fe).
On 07/09/2013 09:22 AM, saurabh samant wrote:
I don't think there is a compilation problem in lapw2.
Check the output1 file. The semicore states should have similar
eigenvalues, thus we check now if you have an eigenvalue at one k-point
eg. at -6 Ry, but on all others at -4 Ry. This would indicate a ghoststate.
Compare runs with your
Dear All
I am Ali Allam
I have a question about Band Structure, and and i will be thankful if you help
me
My question is: I want to calculate the band structure of a large phase
The following case.insp was used:
### Figure configuration
5.0 3.0 # paper offset of plot
10.0
Dear wien2k users,
I have some confusion with regard to the DOS and band structure
calculations when we consider spin-orbit coupling (SOC) in strongly
correlated systems.
While perfoming the DOS calculation for spin-polarized case CONSIDERING
SOC, I see the spin up and spin down panel with
Dear WIEN2k authors and users
I’m trying to calculate the effect of the external magnetic filed on the
electronic structure of my case.
I follow section 7.2 of the users guide and apply the 60 T external
magnetic field on the gamma-Ce as test with these input files for the orb
program:
Dear Majid Yazdani,
since you indicate that you are looking for effects of the magnetic
field in the DOS, or maybe in a spaghetti band structure plot, my guess
is that you are looking in the wrong place. The energy differences are
VERY small (calculate the energy of a moment of 1 Bohr
And: did you use a supercell ???
The field is of zig-zag shape to have periodic boundary conditions.
On 07/10/2013 05:06 PM, pieper wrote:
Dear Majid Yazdani,
since you indicate that you are looking for effects of the magnetic
field in the DOS, or maybe in a spaghetti band structure plot, my
Dears Prof. Blaha and Martin Pieper
Thanks for your reply
I use the unit cell for my calculations. Is this similar to the electric
field?
When I grep the MMTOT see that it changes. But I want to see the electronic
structure changes.
When I use this method for other cases in both FM and AFM
Dear Majid Yazdani.
As for the unit cell: I never did the Ce example, but you should
consider how the field you applied fits into local symmetries.
As for the electronic structure changes: Apply a field B0 large enough
to have g*mu_B*B0 E_convergence of your SCF. When you calculate the
Dear Wien2k users,
i am carrying the spaghetti calculation on the 2x2x2 super cell which
contains 32 atoms in the total unit cell. But after creating the
case.klist_band, the calculations for x lapw1 -band -c -up is taking more
time (approximately 2:30 hours) and i am forced to stop these
The message error in LAPW1 in the file is normal when it is running.
These messages are always created when a given process starts
(lap[0-2], mixer, sumpara ...) and are deleted if the process stops
successfully. This is done so the main shell scripts can detect if a
process worked or not by
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