You need spin-orbit coupling for xmcd
Am 14.05.2015 um 20:58 schrieb Santu Baidya:
Dear Prof. Blaha and Wien2k users,
I am using wien2k version WIEN2k_14.1 (Release 8/9/2014) for calculating
xmcd spectra of Co L23 edge for 8 atoms system. So I generated case.struct
file. The did normal
you do not run
x lapwso -band -up -p
x lapwso -band -dn -p
but only ONE lapwso line (without -band) since so couples up and dn spins
anyway:
x lapwso -up -p
Am 14.05.2015 um 15:36 schrieb Peram sreenivasa reddy:
Dear Wien2k,
I am getting error while calculating band structure in spin orbit
Did you try without the parallel version of WIEN2k?
If the calculation is fast it will be an easy way to figure out if the problem
is related to "optic program" or its parallel version. Indeed, the last step of
the parallel version of optic program is to gather all the data and I remember
th
Dear Prof. Blaha and Wien2k users,
I am using wien2k version WIEN2k_14.1 (Release 8/9/2014) for calculating
xmcd spectra of Co L23 edge for 8 atoms system. So I generated case.struct
file. The did normal GGA+U spin polarized calculation using "runsp_lapw
-orb -p".
Then I ran few commands as me
Dear Wien2k,
I am getting error while calculating band structure in spin orbit case for
a magnetic material.
Here are the commands.
For scf calculations i gave the following command
*runsp_lapw -so -ec 0.01 -p*
It completed successfully.
After that i created case.klist_band and i gave Ef val
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