[Pw_forum] Fermi level too large

Stefano de Gironcoli degironc at sissa.it
Sat Oct 6 11:50:05 CEST 2012

the value of starting magnetization is used to brake the up/dw symmetry  
in the charge density but the code then find a self-consistent solution 
so if there aren't many different minima the final value of the total 
magnetization should be independent from it.
the Fermi energy is what it has to be in order to minimise the energy 
with the specified system parameters so it's not clear to me what do you 
mean by saying it's too large

what may influence the value of E_F and tot_magnetization are more 
likely:  structure, lattice parameter, nearest-neighbour distances, 
xc-functional, k-point sampling, smearing,  ...


On 10/06/2012 11:01 AM, Sakhrawi Taoufek wrote:
> Dear all
> I try to do dos calculation for FeRh ferromagnetic. Itried with different values starting_magnetization to reach the expected value of total_magnetization,
> the problem is that when we get to do there is a value of the Fermi energy very large compared to the expected.
> Thinks
> -------------------------------------------------------------------------------------------------------------------
> Sakhraoui Taoufik
> PhD student
> Department of Physics
> Faculty of Sciences of Monastir
> Monastir, Tunisia
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