<P>Dear all,</P>
<P>I have some qustions about the initio magnetization of ion for LSDA calculation.</P>
<P>In the input file the "starting_magnetization" is used to break the spin symmetry of magnetic system. By specifying such parameters, how does pw.x initio the magnetic moment of certain ions?<BR>Taking transition metal ion Fe for example, if the starting_magnetizaton(Fe)=0.4, how many electrons occupy the spin-up and spin-down channels respectively for the initio wfc? Only the symmetry breaking of 3d electrons are considered in LSDA calculation, or all the valence electrons (both 3d and 4s)?<BR></P>
<P>Such a question concerns about the output information of calculation with constrained magnetization.</P>
<P>During the calculation, I got the output information as:</P>
<P> atom number 14 relative position : 1.4040 4.1784 3.2357<BR> charge : 7.082847<BR> magnetization : 0.239576<BR> magnetization/charge: 0.033825<BR> constrained moment : 0.200000</P>
<P>Does the value of "magnetization" (0.239576) represent the magnetic moment of ion, or the polarization? If the latter case, how to derive the magnetic moment in unit of Bohr? </P>
<P>-------</P>
<P>Another question is about the total energy given by constrained calculations.<BR>I want to compare the total energy of a system with different magnetic moment for certain ions, and find the ground state.<BR>In order to fix magnetic moment at the starting value, lambda = 1000 is setup. That's a large value.<BR>As described in INPUT_PW.html, the penalty energy is introduced at this time. I wonder if the comparison make any sense?</P>
<P>Any reply to any question is appreciated. If you can also guide me to the position of source code refering to the question, that's great!</P>
<P>Best regards</P>
<P>Shujun Hu</P>
<P> </P>