Dear all,
May I ask:
is it correct to assume that the WIEN2k code will Optimizes the spin structure
of a stucture/cell in ground state if, I choose spin-polarized calculation for
the structure/cell from the beginning?
What I mean is:
for a compound, I only suspecting that it is magnetic and I
at zeus.theochem.tuwien.ac.at
Cc:
Subject:Re: [Wien] A question regarding magnetic/spin calculation in Wien2k
please
List-Post: wien@zeus.theochem.tuwien.ac.at
Date:03/09/2012 05:36:37 PM(+)
and not to forget, if the symmetry of the structure you use does not allow for
antiferromagnetism then you will not find
If you start from a ferromagnetic situation, you will converge towards a
ferromagnetic state (I never encounter other situations).
However, it does not mean that you will find the global minimum in terms
of magnetic structure.
It simply means that you have converged the electronic density
Actually I have come across several cases where I started with a
ferromagnetic state and it converged to non-magnetic or even
antiferromagnetic, or the opposite. It does take a long time for it to
change, so as Xavier says it is probably better to start from
different minima.
Note: the atomic
users
Betreff: Re: [Wien] A question regarding magnetic/spin calculation in Wien2k
please
Actually I have come across several cases where I started with a
ferromagnetic state and it converged to non-magnetic or even
antiferromagnetic, or the opposite. It does take a long time
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