[Pw_forum] Magnetic moment per site VS absolute magnetization

[Pang Rui]

I think you cannot sum the absolute values of site projected magnetization
to get the total absolute magnetization. The total absolute magnetization
is an integral of absolute polarization desity according to the FAQ.Unless
one guarentees no nagtive values appears in any discretization zoos of
integral, otherwise, according to Cauchy Inequality, the sum in larger
grids will always be smaller than the sum in smaller grids.

Sincerely
Pang Rui
On Sat, 11 Oct 2014 11:37:37 +0800 (GMT+08:00), 高淼 <miaogao at ruc.edu.cn>
wrote:
> Dear all,I find in a spin polarized calculation, the quantity named
> "Magnetic moment per site"is included in the output file of QE-5.1.But
it
> seems there is some�unconformity between "absolute magnetization" and
the
> summation of absolute values�of "Magnetic moment per site".�For example,
> in my calculated compound,the�absolute magnetization � �= � �24.29 Bohr
> mag/cell.While the summation of absolute magnetic moment per site gives
> 21.7 Bohr mag/cell.The datum of magnetic moment per site are listed
> below.�So my question is which one is the right answer?Any help will be
> highly appreciated!
> Best wishes!Miao Gao--------------------� � �Magnetic moment per site:�
�
> �atom: � �1 � �charge: � �3.1591 � �magn: � -0.0052 � �constr: �
�0.0000�
> � �atom: � �2 � �charge: � �3.1627 � �magn: � �0.0201 � �constr: �
> �0.0000� � �atom: � �3 � �charge: � �3.1649 � �magn: � -0.0001 �
�constr:
> � �0.0000� � �atom: � �4 � �charge: � �3.1625 � �magn: � -0.0202 �
> �constr: � �0.0000� � �atom: � �5 � �charge: � �3.1584 � �magn: �
�0.0051
> � �constr: � �0.0000� � �atom: � �6 � �charge: � 13.9963 � �magn: �
> -2.6866 � �constr: � �0.0000� � �atom: � �7 � �charge: � 13.9945 �
�magn:
> � �2.6864 � �constr: � �0.0000� � �atom: � �8 � �charge: � 13.9833 �
> �magn: � -2.7132 � �constr: � �0.0000� � �atom: � �9 � �charge: �
13.9814
> � �magn: � �2.7131 � �constr: � �0.0000� � �atom: � 10 � �charge: �
> 13.9963 � �magn: � -2.6866 � �constr: � �0.0000� � �atom: � 11 �
�charge:
> � 13.9945 � �magn: � �2.6864 � �constr: � �0.0000� � �atom: � 12 �
> �charge: � 13.9833 � �magn: � -2.7132 � �constr: � �0.0000� � �atom: �
13
> � �charge: � 13.9814 � �magn: � �2.7131 � �constr: � �0.0000� � �atom: �
> 14 � �charge: � �3.1649 � �magn: � -0.0001 � �constr: � �0.0000� �
�atom:
> � 15 � �charge: � �3.1625 � �magn: � -0.0202 � �constr: � �0.0000� �
> �atom: � 16 � �charge: � �3.1584 � �magn: � �0.0051 � �constr: �
�0.0000�
> � �atom: � 17 � �charge: � �3.1627 � �magn: � �0.0201 � �constr: �
> �0.0000� � �atom: � 18 � �charge: � �3.1591 � �magn: � -0.0052 �
�constr:
> � �0.0000------------------
> --------------------------------------------------------------Postdoctor
> at Institute of Physics, Chinese Academy of
> Science.--------------------------------------------------------------

-- 
PostDoc
Department of Physics, South University of Science and Technology of China
Shenzhen, Guangdong, PRC, 518500