There are 2 different topics:
one is: how can I manipulate the spin state. Besides the methods listed
below (runfsm works only for a ferromagnet !), one can directly change
the dmatup/dn files.
If you look at your dmat files, for the first atom !! (Eu) you find
values close to 1 (0.9xx) in
This is not trivial. It also may not work; you can only reduce the spin
state if there is a true local minimum, otherwise it will pop out of the
state. Two approaches, which can be combined:
1) Use runfsm_lapw
For this:
a) Save your previous calculation
b) Read *carefully the documentation.*
*c)
Dear WIEN2k experts and users,
I want to vary spin magnetic moment of individual atoms with
changing in
case.dmatup/dn files. For now, I want to perform on EuTiO3. In GGA
calculation spin mag. moment of Eu=6.68
But I want to reduce magnetic moment of Eu by 2 by GGA+U calculations.
What
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