[Pw_forum] Fermi level too large

[Sakhrawi Taoufek]

Dear Mr. Stefano
by modifying k-points sampling, i get total magnetization=4.11 (expected value 4.22) and E_F=14.88 eV (expected value must be between 1 and 5 eV)



________________________________
 De : Stefano de Gironcoli <degironc at sissa.it>
À : pw_forum at pwscf.org 
Envoyé le : Samedi 6 octobre 2012 11h50
Objet : Re: [Pw_forum] Fermi level too large
 

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,  ...

stefano


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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