Ok. This looks as if with increased doping (Si) the moment gets more stable.
In particular in intermediate cases, it seems to be very subtle and small
changes in parameters may give quite some effects.
Even if it is expensive, you need to check k-mesh and also RKmax-convergence
(I do not know
For a single impurity you have a highly symmetric system, but it seems you did
not make use of it for unknown reason,
did you check that all resulting quantities fullfill the correct symmetry
requirements.
For Example: The impurity Si atom has 8 Fe atoms as nearest neighbours, are the
forces
Dear Blaha sir,
Please, excuse me for the delayed reply. In the below, i have given the
answers for your comments
a) The first thing: Which magnetic state do you get for the normal Fe2VAl
compound (in the normal small unit cell) ???
Answer :
For normal Fe2VAl compound, the calculations shows
a) The first thing: Which magnetic state do you get for the normal
Fe2VAl compound (in the normal small unit cell) ???
b) Even when Fe2VAl turns out to be nonmagnetic ???, by doping with Si,
you introduce an extra electron into the system and thus you could get
some magnetism, maybe even
Dear Gerhard sir,
I have given replies to some of your comments. Please, give me the
suggestions on the magnetic state of the system in the present discussion.
I would say,
you can not draw any conclusion from those numbers
without knowledge what atoms that are and without knowledge about the
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