[Wien] about AFM calculation

[Shen Li Qiu]

>I knon how to setup AFm caluculation ( I don't forget flipping my spins 
>etc...) and it's obvious for me that the total magnetic moment is partial * 
>multiplicity + interstitial moment, my question was how I can distinguish 
>between moments of NM and AFM calculation ? 
>
>May the total energies play a role in finding the difference between AFM and 
>NM solutions ?
>

The following two outputs (at the ends of the *.scf files) show clearly the
the difference between AFM and NM solutions.

(1) The output of the AFM calculation on Cr using 2-atom bcc unit cell at a
given lattice constant is as follows:

  CHARGES OF MIXED CHARGE DENSITY
:CUP  : SPIN-UP INTERSTITIAL CHARGE=  2.1716793
:CDN  : SPIN-DN INTERSTITIAL CHARGE=  2.1716793
:CTO  : TOTAL   INTERSTITIAL CHARGE=  4.3433586
:CUP001: SPIN-UP CHARGE IN SPHERE  1 = 11.2659484
:CUP002: SPIN-UP CHARGE IN SPHERE  2 = 10.5623723
:CDN001: SPIN-DN CHARGE IN SPHERE  1 = 10.5623723
:CDN002: SPIN-DN CHARGE IN SPHERE  2 = 11.2659484
:CTO001: TOTAL   CHARGE IN SPHERE  1 = 21.8283207
:CTO002: TOTAL   CHARGE IN SPHERE  2 = 21.8283207

       MAGNETIC MOMENTS OF MIXED CHARGE DENSITY
:MMINT: MAGNETIC MOMENT IN INTERSTITIAL =    0.00000
:MMI001: MAGNETIC MOMENT IN SPHERE   1    =    0.70358
:MMI002: MAGNETIC MOMENT IN SPHERE   2    =   -0.70358
:MMTOT: TOTAL MAGNETIC MOMENT IN CELL   =    0.00000

:NEC03: NUCLEAR AND ELECTRONIC CHARGE   48.00000  48.00000   1.00000


:ENE  : ********** TOTAL ENERGY IN Ry =        -4195.485791



(2) The output of the NM calculation on Cr using 2-atom bcc unit cell at
the same lattice constant as in the AF calculation is as follows:

 CHARGES OF MIXED CHARGE DENSITY
:CUP  : SPIN-UP INTERSTITIAL CHARGE=  2.1768491
:CDN  : SPIN-DN INTERSTITIAL CHARGE=  2.1768491
:CTO  : TOTAL   INTERSTITIAL CHARGE=  4.3536982
:CUP001: SPIN-UP CHARGE IN SPHERE  1 = 10.9115791
:CUP002: SPIN-UP CHARGE IN SPHERE  2 = 10.9115718
:CDN001: SPIN-DN CHARGE IN SPHERE  1 = 10.9115791
:CDN002: SPIN-DN CHARGE IN SPHERE  2 = 10.9115718
:CTO001: TOTAL   CHARGE IN SPHERE  1 = 21.8231582
:CTO002: TOTAL   CHARGE IN SPHERE  2 = 21.8231436

       MAGNETIC MOMENTS OF MIXED CHARGE DENSITY
:MMINT: MAGNETIC MOMENT IN INTERSTITIAL =    0.00000
:MMI001: MAGNETIC MOMENT IN SPHERE   1    =    0.00000
:MMI002: MAGNETIC MOMENT IN SPHERE   2    =    0.00000
:MMTOT: TOTAL MAGNETIC MOMENT IN CELL   =    0.00000

:NEC03: NUCLEAR AND ELECTRONIC CHARGE   48.00000  48.00000   1.00000


:ENE  : ********** TOTAL ENERGY IN Ry =        -4195.485532


Shen Li Qiu