[Wien] strange result in FSM calculation

[Sergio L. Palacios]

Prof. Blaha:

I am executing the FSM calculation for gamma-Fe with lattice constants 
a=b=c=3.56 ang.
Another values employed are:

RMT=2.2
ENERGY to separate core and valence states: -7.0 Ry

The case.in1 file is:

WFFIL        (WFPRI, SUPWF)
  8.00       10    4 (R-MT*K-MAX; MAX L IN WF, V-NMT
  0.30    6  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global 
APW/LAPW)
 0    0.20      0.000 CONT 0
 0   -6.50      0.005 STOP 0
 1    0.40      0.000 CONT 0
 1   -3.97      0.005 STOP 0
 2    0.40      0.010 CONT 1
 2    1.50      0.000 CONT 1
K-VECTORS FROM UNIT:4   -8.0       2.5      emin/emax window


The mixing factor is 0.1 and 5000 k-points in the whole Brillouin zone.

Then I run a spin-polarized execution and a FSM calculation with m=0.1 
with energy convergence set to 0.00001.

All these options above are exactly the same that I choose when 
executing the calculation in the old version of Wien2k (Wien2k_03) and 
everything was right. But now, with the latest version the converged 
value of the total magnetic moment is m=0.49.
On the other hand, when I look at the alternating charges as you 
suggested me the diffrence between them is the wrong value m=0.49 while 
in the old version calculation the same difference was the right value 
m=0.1.

I am really puzzled. Please tell me if you need further information 
and/or the submission of any file that could be helpful to you.

Regards,


-- 
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Dr. Sergio L. Palacios
Profesor Titular de Física Aplicada
Dpto. de Física. Universidad de Oviedo
C/ Calvo Sotelo s/n. Oviedo. Asturias
Spain
Tel.: +34 98 5 10 28 48
Fax: +34 98 5 10 33 24
E-mail: sergio at pinon.ccu.uniovi.es; slpalacios at uniovi.es
Web: http://www.asturlinux.org/wiki/index.php/FisicaCienciaFiccion
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