[Pw_forum] Total Magnetization and Absolute Magnetization

[Arter, Calvin]

Dear all,

I was wondering if someone could clear up a question that has been plaguing
me. I have been running spin polarization calculations with QE and when
observing the output files, I notice that during scf iterations the
absolute and total magnetization values don't seem to result from the
values given in the magnetic moment per site area. Intuition would seem to
indicate that the sum of the individual magnetic moments per site would
equal the total magnetization, but this is not the case. Am I misinformed
as to the true definition of these values? Any help would be greatly
appreciated. Attached below is a sample input of mine as well as the output
section in question.

#########################################################################
&CONTROL
    calculation     = 'relax'
    pseudo_dir      =
'/wfuhs1/thonhauserGrp/arteca9/research/vdW-DF-PC_MOF/pseudo'
    forc_conv_thr   = 1d-4
    nstep           = 200
    tprnfor         = .TRUE.
    tstress         = .FALSE.
/

&SYSTEM
    ibrav                      =0
    nat                        =23
    ntyp                       =4
    ecutwfc                    =80
    nspin                      =2,
    starting_magnetization(1)  =0,
    starting_magnetization(2)  =0,
    starting_magnetization(3)  =0,
    starting_magnetization(4)  =1,
    occupations='smearing',
    smearing='gauss',
    degauss=0.02,
    input_dft     ='vdw-df-cx'
/

&ELECTRONS
    conv_thr=1d-10
/

&IONS
    ion_dynamics='damp'

/
ATOMIC_SPECIES
C 12.01 C.pbe-mt_fhi.UPF
O 16 O.pbe-mt_fhi.UPF
H 1 H.pbe-mt_fhi.UPF
Li 7 Li.pbe-mt_fhi.UPF

ATOMIC_POSITIONS (angstrom)

C        1.453755140   0.012246981  -0.079594812
C        0.663453062   1.240941667  -0.170078119
C       19.298189069   1.207986987  -0.233965928
C       18.546245009  -0.012246981  -0.079594812
C       19.336547013  13.759058184  -0.170078119
C        0.701811006  13.792012864  -0.233965928
C        2.813372710   0.045070532   0.167873909
C       17.186627290  -0.045070532   0.167873909
O        3.490725111   1.176551753   0.423550804
O        3.644284707  14.005389118   0.140162932
O       16.355714995   0.994611105   0.140162932
O       16.509274591  13.823448470   0.423550804
O        1.450093896  12.635140865  -0.339363244
O       18.549905955   2.364859284  -0.339363244
H        1.169312072   2.183413428  -0.368693194
H       18.830688152  12.816586274  -0.368693194
H        2.866905870   1.840245874   0.765712786
H        3.105851467  13.214174069  -0.081474394
H        0.916335384  11.871237496  -0.063772336
H       19.083664616   3.128762504  -0.063772336
H       16.894148533   1.785825931  -0.081474394
H       17.133094130  13.159754126   0.765712786
Li       0.000000000   0.000000000   1.679283193


K_POINTS {automatic}
 1 1 1 0 0 0

CELL_PARAMETERS {angstrom}
20.0 0.0 0.0
0.0  15.0 0.0
0.0  0.0 10.0

###########################################################
 iteration #  3     ecut=    80.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.43E-03,  avg # of iterations =  4.5

     negative rho (up, down):  1.197E-04 2.084E-05

     Magnetic moment per site:
     atom:    1    charge:    0.8656    magn:   -0.0003    constr:    0.0000
     atom:    2    charge:    0.8586    magn:    0.0012    constr:    0.0000
     atom:    3    charge:    0.8461    magn:    0.0045    constr:    0.0000
     atom:    4    charge:    0.8656    magn:   -0.0003    constr:    0.0000
     atom:    5    charge:    0.8586    magn:    0.0012    constr:    0.0000
     atom:    6    charge:    0.8461    magn:    0.0045    constr:    0.0000
     atom:    7    charge:    0.8234    magn:    0.0003    constr:    0.0000
     atom:    8    charge:    0.8234    magn:    0.0003    constr:    0.0000
     atom:    9    charge:    1.9314    magn:    0.0006    constr:    0.0000
     atom:   10    charge:    1.9316    magn:    0.0000    constr:    0.0000
     atom:   11    charge:    1.9316    magn:    0.0000    constr:    0.0000
     atom:   12    charge:    1.9314    magn:    0.0006    constr:    0.0000
     atom:   13    charge:    1.9380    magn:    0.0006    constr:    0.0000
     atom:   14    charge:    1.9380    magn:    0.0006    constr:    0.0000
     atom:   15    charge:    0.3818    magn:    0.0002    constr:    0.0000
     atom:   16    charge:    0.3818    magn:    0.0002    constr:    0.0000
     atom:   17    charge:    0.3907    magn:    0.0003    constr:    0.0000
     atom:   18    charge:    0.3795    magn:    0.0001    constr:    0.0000
     atom:   19    charge:    0.3896    magn:    0.0002    constr:    0.0000
     atom:   20    charge:    0.3896    magn:    0.0002    constr:    0.0000
     atom:   21    charge:    0.3795    magn:    0.0001    constr:    0.0000
     atom:   22    charge:    0.3907    magn:    0.0003    constr:    0.0000
     atom:   23    charge:    0.1843    magn:    0.0238    constr:    0.0000

     total cpu time spent up to now is      468.8 secs

     total energy              =    -292.75808532 Ry
     Harris-Foulkes estimate   =    -292.87937615 Ry
     estimated scf accuracy    <       0.26666067 Ry

     total magnetization       =     0.29 Bohr mag/cell
     absolute magnetization    =     0.32 Bohr mag/cell

###############################################################
-- 

*Calvin Arter *

*Wake Forest University*

*B.S. in Physics and B.A. in Philosophy *
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