[Wien] AFM-input

[蔡 孟秋]

Dear wien user: 
        In according to the UG, the AFM-calculation will save us more than 
a fractor of 2 in computer time, since only spin-up is calculated and in 
addition the scf-convergence may be much faster. When I select the 
AFM-calculation, it asks me if the 1/1 , 1/2 ... atoms have the same spin 
density?  I do not know what it mean and how to select the answer (Y/N). In 
my calculation, I select No for all. Is it right?

  Moreover, the results for normal SP-calculation and AFM-calculation in my 
case are as followed:


Normal SP-calculation 
   MAGNETIC MOMENTS OF MIXED CHARGE DENSITY
:MMINT: MAGNETIC MOMENT IN INTERSTITIAL =    0.00000
:MMI001: MAGNETIC MOMENT IN SPHERE   1    =   -0.00256
:MMI002: MAGNETIC MOMENT IN SPHERE   2    =    0.00255
:MMI003: MAGNETIC MOMENT IN SPHERE   3    =    3.66726
:MMI004: MAGNETIC MOMENT IN SPHERE   4    =   -3.66725
:MMI005: MAGNETIC MOMENT IN SPHERE   5    =    0.05963
:MMI006: MAGNETIC MOMENT IN SPHERE   6    =   -0.05963
:MMTOT: TOTAL MAGNETIC MOMENT IN CELL   =    0.00000

:ENE  : ********** TOTAL ENERGY IN Ry =       -92320.574106
:DIS  :  CHARGE DISTANCE       0.0018354

AFM-calculation:


       MAGNETIC MOMENTS OF MIXED CHARGE DENSITY
:MMINT: MAGNETIC MOMENT IN INTERSTITIAL =   -0.37953
:MMI001: MAGNETIC MOMENT IN SPHERE   1    =    0.04557
:MMI002: MAGNETIC MOMENT IN SPHERE   2    =   -0.04557
:MMI003: MAGNETIC MOMENT IN SPHERE   3    =    3.95686
:MMI004: MAGNETIC MOMENT IN SPHERE   4    =   -3.95686
:MMI005: MAGNETIC MOMENT IN SPHERE   5    =    0.00000
:MMI006: MAGNETIC MOMENT IN SPHERE   6    =    0.00000
:MMTOT: TOTAL MAGNETIC MOMENT IN CELL   =   -0.37953


:ENE  : ********** TOTAL ENERGY IN Ry =       -92290.228557

:DIS  :  CHARGE DISTANCE       0.0001840

Now I have two questions:

1 I do not know why the total magnetic moment in the cell for the 
AFM-calculation is non-zero?
2 I do not know why there are two different results for the normal 
SP-calculation and AFM-calculation for the same parameter?  Why or not for 
the improper AFM-input?

Any help and suggestion is welcome!


Regards,

Meng-Qiu Cai

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