Yes, with some care one could use a single k-point AND a single
eigenvalue (this is what you want ?)
Do not use TETRA in case.in2 and probably -all e1 e2 could create a
weight file such that lapwdm takes then only one eigenvalue.....
On 04/01/2014 04:36 PM, pl...@physics.ucdavis.edu wrote:
Dear Robert, Peter,
Thank you for quick and helpful comments. I will not be able to modify the
code anytime soon, but this is ok :-)
I need it for bulk bcc Fe, so everything is very quick.
Can I maybe use some trick? Will it e.g. work if I do one extra scf
iteration with a single k-point, and then do the lapwdm?
Regards,
Lukasz
On 4/1/2014 10:45 AM, Peter Blaha wrote:
I guess in principle the lapwdm program of standard WIEN2k has all the
information, but it prints only the integrated quantities summed over
the BZ.
(create a case.indmc file with "d"-for your atom(s) and run
x lapwdm -up -so
You can see in case.scfdmup the total moments as vector.
Since most likely you want the individual components for each k-point
and eigenvalues, one would need to check where they are in the code and
print them.
PS: In case you want the 3D-magnetization density of all components, you
should clearly go for the WIENncm code....
On 04/01/2014 10:02 AM, Robert Laskowski wrote:
Hi,
correct, you may try to use non-collinear port WIENNCM, but it is not
mpi parallel,
so it is practical with smaller cases only, and has not been touched
for long time.
regards
Robert
On 01 April 2014 AM 12:15:20 pl...@physics.ucdavis.edu wrote:
Hello Robert,
Thank you for the quick answer.
Does it mean, that the standard version of Wien2k cannot do this?
Regards,
Lukasz
Hi,
for that you need to compute whole spin density matrix, from it you can
extract all components of the spin magnetization.
However spin collinear code computes only diagonal part of the matrix,
therefore only z component can be determined.
To get x and y you would have to go for non collinear code.
regards
Robert
On 31 March 2014 AM 5:13:02 pl...@physics.ucdavis.edu wrote:
Dear All,
When doing only SOC calculation, one defines the spin quantization axis
when running initso.
But how about FM + SOC? All is good as long as one plots spin projected
on
the magnetization easy axis. But how to e.g. define magnetization along
001 and plot spin projected on 100?
I hope you can provide me some good hint!
Regards,
Lukasz
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