Dear WIEN2k experts,
I am trying to calculate the difference electron density of CeB6, which has a
space group of Pm-3m, by WIEN2k (16.04). After I finished running SCF cycles (I
used non-magnetic calculation GGA+U calculation, runsp_c_lapw, by forcing the
magnetic moment in a spin-polarised
To add a little to what Prof. Marks has said:
The -NI tells the WIEN2k program to continue an scf calculation with
existing broyd files.
Perhaps, you have read the following post about save_lapw removing the
broyd files:
Definitely not. The -NI tells the mixer it can continue the same problem.
However, when you add -orb, -so you have changed your problem.
This is different from running init_lapw again, which you don't want to do
-- you are using the converged density from one phase as input to the next.
_
Thanks Dr Gergard or the full explanation
I want to deterine the exchange splitting which allows me to determine the
Stoner parameter value I
If we take the example of Fe, in the paramagnetic state the number of up
and the dn electrons equal both 4 and the DOS bands for up and Dn spins
are
# remember: the recommendation is to do this in steps in order to get
# more likely the groundstate for correlated compounds and usually you
# also want to see anyway what is the effect of SO and of U as compared
# to a plain PBE calculation
runsp_lapw (-p)
save_lapw PBE_no_so
runsp_lapw -so (-p)
Actually it is not clear what you want to do, and for what purpose !
... and answer to "Is correct ?" : NO, the exchange splitting is not the energy
difference between two maxima of the density of states.
Check the band structure of Fe
you see that there are in the majority case three bands
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