[Wien] mBJ with Fixed spin moment calculation

[Peter Blaha]

First of all please remember: mBJ is just a potential,not an energy 
functional. Total energies are "non-selfconsistently" calculated with a 
PBE or LDA E-xc, using the mBJ potential.
It is not really recommended to use E-tot and mBJ.

Secondly: In certain cases of magnetic systems, it can happen that E-tot 
as function of M has 2 minima and the unconstraint scf calculation 
yields just accidentally one of the solutions, while FSM maps out the 
complete behaviour.
However, starting with a solution close to the FSM-minimum, also the 
runsp solution should probably end up at this solution.

Am 07.04.2017 um 05:44 schrieb Hyo-sun Jin:
>
> Dear Wien2k users and developers,
>
> Hello,
>
> Recently, I have a problem in Wien2k.
>
> The ground state of a magnetic system using GGA+mBJ method did not be
> reproduced in GGA+mBJ with Fixed spin moment calculation.
>
> It means lowest energy state occurs at another total magnetic moment.
>
> How can I solve this problem?
>
> Any comment will be very helpful for me.
>
> thanks in advance, have a nice day :)
>
>
> HS
>
>
>
>
>
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-- 
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
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