Alexander<br>>Shift in eigenvalues can be seen as produced by external magnetic
fiels (a >Zeeman term) then the state with two different Fermi energies
may be thought of a >true ground state with only one Fermi level but in
the presence of this stabilizing >magnetic field proportional to the
difference in Fermi energies. <br><br>Why not a true ground state with one Fermi level and an external plus an internal magnetic field that is due to the spin polarization, causes a shift ib the KS energies, and is self adjusted to have thermodynamical equilibrium, i.e., one Fermi level. <br clear="all">
<br>Fixing total magnetization would be equivalent to setting and external magnetic field, and shifting the eigenvalues would be equivalent to an internal magnetic field. <br><br>By the way, what are the physical restrictions to the values of tot_magnetization ?<br>
In my system, having 255 electrons, I can fix tehe tot_magnetization to 0.5, 0.7, 1, 1.2, 1.3, 3.0<br><br>For 1.5 <= tot_magnetization<2.5 I get error<br><br> from set_nelup_neldw : error # 2<br> tot_magnetization is inconsistent with total number of electrons <br>
<br>well I see the restriction is in this piece of code<br>the restriction is in this code<br> if ( ((MOD(NINT(tot_magnetization_),2) == 0) .and. (MOD(NINT(nelec_),2)==1)) .or. &<br> ((MOD(NINT(tot_magnetization_),2) == 1) .and. (MOD(NINT(nelec_),2)==0)) ) &<br>
CALL errore(' set_nelup_neldw ', &<br> 'tot_magnetization is inconsistent with total number of electrons ', 2 )<br><br>I understand that with integer occupations the magnetization could have only even or odd integer values values depending on the number of electrons. But, with smearing, allowing real occupations, what is the problem with having even magnetization with odd number of electrons or close real values?<br>
<br><br>Best wishes<br><br>-- <br><div><br></div>
<div><br></div>Eduardo Menendez<br>Departamento de Fisica<br>Facultad de Ciencias<br>Universidad de Chile<br>Phone: (56)(2)9787439<br>URL: <a href="http://fisica.ciencias.uchile.cl/%7Eemenendez" target="_blank">http://fisica.ciencias.uchile.cl/~emenendez</a><br>