Dear all,
I have some qustions about the initio magnetization of ion for LSDA calculation.
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?
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)?
Such a question concerns about the output information of calculation with
constrained magnetization.
During the calculation, I got the output information as:
atom number 14 relative position : 1.4040 4.1784 3.2357
charge : 7.082847
magnetization : 0.239576
magnetization/charge: 0.033825
constrained moment : 0.200000
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?
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Another question is about the total energy given by constrained calculations.
I want to compare the total energy of a system with different magnetic moment
for certain ions, and find the ground state.
In order to fix magnetic moment at the starting value, lambda = 1000 is setup.
That's a large value.
As described in INPUT_PW.html, the penalty energy is introduced at this time. I
wonder if the comparison make any sense?
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!
Best regards
Shujun Hu
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