Re: [Wien] PBEsol and PBE

[Lyudmila Dobysheva]

> 1 Apr 2018, 2:10 +04:00 от Wien2k User :
> I made an optimization of a 
> magnetic compound with the two funtional (GGA-PBE and PBEsol) while 
> keeping the same input parameters  (RMT, RKmax, ... etc).
> Optimization with GGA-PBEsol gave me a antiferromagnetic behavior while that 
> of PBE gave me a ferromagnetic behavior.

Maybe you have found two minimums (?). Try to start from the found solutions 
and continue with the other functional: the AFM in PBE and the FM in PBEsol. I 
think that in both functional you'll obtain two solutions and will be able to 
compare. 

Best wishes,
Lyudmila Dobysheva

Phys-Techn.Inst.
Udmurt Feder Research Center
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[Wien] PBEsol and PBE

[Wien2k User]

 Dear WIEN2k users;

I made an optimization of a magnetic compound with the two funtional
(GGA-PBE and PBEsol) while keeping the same input parameters  (RMT, RKmax,
... etc).

Optimization with GGA-PBEsol gave me a antiferromagnetic behavior while
that of PBE gave me a ferromagnetic behavior.

I ask you to explain to me why this difference and which of the two
functional is right.

Thank you in advance.
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