[QE-users] A question regarding tot_magnetization

[Kazume NISHIDATE]

Hi, Giovanni Catele:

> constraint could force, in some cases, unusual occupations and so I
>  get the correct magnetization but this would not correspond to the
>  ground state with that magnetization I'm looking for?

It may be the ground state.  But please note that, in some cases, it
is not guarantied to achieve the real 'magnetic' ground state in the
scf calculation.

For example, if the system has an anti-ferro magnetic ground state, it
is hard to achieve the state from a random initial spin configulation
since there may be some energy barriers between the specific spin
configurations.

> The question arises because in some cases I get the warning BEWARE:
> non-integer number of up and down electrons!

I'm not sure but it may be okay as long as the calculation finally
converges some state (with an appropriate negative total energy).



西館数芽
Kazume NISHIDATE Ph.D

Department of Systems Innovation Engineering,
Graduate School of Science and Engineering, Iwate University
4-3-5 Ueda, Morioka, Iwate, 020-8551 JAPAN
Phone:+81-19-621-6391
kazume.nishidate at gmail.com, nisidate at iwate-u.ac.jp
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