[Wien] Anisotropy of Co

[Sherif Yehia]

Dear Dr Novak 
     
      I tried to calculate the dipolar anisotropy for
Co but 
it seems that I am missing some points
1- In page 3 (your comments) volume unit is (a.u.)**3
while the
   calculation is with (a.u.)**(-3 ) which should I
use?
2- The magnetic moment I am getting for Co is (1.93)
NOT (1.701)
   I am using the latest version of wien2k. I used
5000 k points,
   mixing factor 0.08. so I ran the program with your
data. 
3- I copied the structure file in the case of spin
polarized
   to fort.2o as in the yco5 example  which runs very
nice. 
   
  Below please see the output for the DIPAN program

 I would appreciate your help and advice to recover my
mistakes 
 in running the dipan program
   With my best wishes
    Regards 
    Sherif 


[root at localhost Co]# ./dipan
 Dipolar field and magnetic anisotropy - lattice
contribution
0.001 5. 7 0.01  1
 Radius of sphere for dipolar field calculation   0.00
a.u.
Co
HEX                          1
             RELA
  4.737500  4.737500  7.689300 90.000000 90.000000
90.000000
      -1    0.00000000   0.00000000   0.00000000
                1
Co               781     0.00005000         2.1200
                     1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
1.701
 atom type   1 has mag. moment   1.7010 Bohr magneton
167.48971
 volume of unit cell in a.u**(-3)     167.48972
2

 Magnetization along [  0.0000  0.0000  1.0000]
direction
 Number of needed lat. const.: Nx   5 ;Ny   5 ;Nz   5

 ATOM: 1  EQUIV.  1  Co         AT   0.00000   0.00000
  0.00000
 at,m,i,at1,m1,j,dij,dip  1  1  1  1  1  1    0.000000
   0.000000
 atom  1 ind  1 Bd    0.000000 T, Ean  0.000000E+00
.10**5 J/m**3
 Ean(1)  0.000000E+00.10**5 J/m**3 N=          0.

 Magnetization along [  1.0000  0.0000  0.0000]
direction
 Number of needed lat. const.: Nx   5 ;Ny   5 ;Nz   5

 ATOM: 1  EQUIV.  1  Co         AT   0.00000   0.00000
  0.00000
 at,m,i,at1,m1,j,dij,dip  1  1  1  1  1  1    0.000000
   0.000000
 atom  1 ind  1 Bd    0.000000 T, Ean  0.000000E+00
.10**5 J/m**3
 Ean(2)  0.000000E+00.10**5 J/m**3 N=          0.

      Ean(1)       Ean(2)    Ean=Ean(1)-Ean(2)
  0.000000E+00  0.000000E+00  0.000000E+00     [10**5
J/m**3]
 






--- Pavel Novak <novakp at fzu.cz> wrote:

> Dear Sherif Yehia,
> 
> in noncubic magnetic systems there is indeed
> additional contribution to
> magnetocrystalline anisotropy that corresponds to
> clasical dipolar
> interaction of given atomic moment with all other
> magnetic moments in the
> system. Some time ago I implemented a brute force
> approach by performing a
> lattice summation. The program is based on SRC_nn
> and it also calculates
> corresponding hyperfine field. I attach the
> SRC_dipan.tar.gz and also
> dipan_comment.ps file with the detailed explanation.
> Only few test were
> made and I'll be glad if other users will do them.
> 
> Regards
> Pavel Novak
> 
> _________________________________________________
> Dr. Pavel Novak
> Department of Magnetism and Superconductivity
> Institute of Physics AS CR
> Cukrovarnicka 10, 162 53 Praha 6, Czech Republic
> tel: +420 2 20 318 532
> e-mail: novakp at fzu.cz
> 
> On Thu, 26 Jan 2006, Sherif Yehia wrote:
> 
> >
> >   Dear wien2k users
> >
> >
> >    In calculating the magnetocrystalline
> anisotropy of
> >
> > hcp magnetic Co in the Novak_lecture_on_spinorbit
> a
> > certain
> > correction for the lattice contribution to the
> total
> > energy
> > has to be made before calculating the difference
> > between the
> > energies when the magnetization vectors is either
> > parallel or
> > perpendicular to the c-axis.
> >
> >     What kind of correction should this be?
> >
> >
> >    Thanks
> >
> >    Sherif
> >
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