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)
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De?: Stefano de Gironcoli <degironc at sissa.it>
??: pw_forum at pwscf.org
Envoy? 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
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Sakhraoui Taoufik
PhD student Department of Physics
Faculty of Sciences of Monastir
Monastir, Tunisia
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