<html><body><div style="color:#000; background-color:#fff; font-family:garamond, new york, times, serif;font-size:12pt"><div><span>Dear Mr. Stefano</span></div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: garamond,new york,times,serif; background-color: transparent; font-style: normal;"><span>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)</span></div><div><br></div> <div style="font-family: garamond,new york,times,serif; font-size: 12pt;"> <div style="font-family: times new roman,new york,times,serif; font-size: 12pt;"> <div dir="ltr"> <font face="Arial" size="2"> <hr size="1"> <b><span style="font-weight: bold;">De :</span></b> Stefano de Gironcoli <degironc@sissa.it><br> <b><span style="font-weight: bold;">À :</span></b> pw_forum@pwscf.org <br> <b><span style="font-weight: bold;">Envoyé le :</span></b> Samedi 6
octobre 2012 11h50<br> <b><span style="font-weight: bold;">Objet :</span></b> Re: [Pw_forum] Fermi level too large<br> </font> </div> <br><div id="yiv1086176605">
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<div class="yiv1086176605moz-cite-prefix">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.<br>
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<br>
<br>
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, ...<br>
<br>
stefano<br>
<br>
<br>
On 10/06/2012 11:01 AM, Sakhrawi Taoufek wrote:<br>
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<pre>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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