[Pw_forum] I wnat to ask how to use the code" projectwfc.x" output to calculation magnetic moment ?

[Paolo Giannozzi]

r95222066 at ntu.edu.tw wrote:

> (1) What is the difference between "total magnetization" and "absolute  
> magnetization " ?

explained here:
http://www.democritos.it/pipermail/pw_forum/2003-March/000110.html

> Atom #   7: total charge =   4.5666, s, p, d, f =   0.2746    0.8320  3.4600
>             spin up      =   2.9932, s, p, d, f =   0.1447    0.4269  2.4216
>             spin down    =   1.5733, s, p, d, f =   0.1299    0.4051  1.0383
>             polarization =   1.4199, s, p, d, f =   0.0148    0.0218  1.3833

> (2) how do I calculate the atom 7 d-orbital part magnetic moment of  
> spin up and spin down ?

what do you want to know that is not written above?

> (3) What is the physical meaning of Lowdin Charges ? 

the same as for Mulliken charges: an attempt to define the amount
of charge pertaining to a given atom in a molecule or solid

> Why use this physical quantity for spin-polarization calculation ?

why not? if you do not like them, don't use them

Paolo
-- 
Paolo Giannozzi, Democritos and University of Udine, Italy