[Wien] extrnal magnetic field effect

pieper pieper at ifp.tuwien.ac.at
Wed Jul 10 17:06:43 CEST 2013


Dear Majid Yazdani,

since you indicate that you are looking for effects of the magnetic 
field in the DOS, or maybe in a spaghetti band structure plot, my guess 
is that you are looking in the wrong place. The energy differences are 
VERY small (calculate the energy of a moment of 1 Bohr magneton in 60 T 
field in Ry units). Do you see an effect in, say, the local Ce-moment? 
(grep :MMI *.scf)

Best regards

Martin Pieper



Am 10.07.2013 15:54, schrieb majid yazdani:
> Dear WIEN2k authors and users
> 
> I’m trying to calculate the effect of the external magnetic filed on
> the electronic structure of my case.
> 
> I follow section 7.2 of the users guide and apply the 60 T external
> magnetic field on the gamma-Ce as test with these input files for the
> orb program:
> 
> [yazdani at cm4 test2]$ cat test2.inorb
> 
> 3  1  0                     nmod, natorb, ipr
> 
> PRATT  1.0                  BROYD/PRATT, mixing
> 
> 1 1 3                       iatom nlorb, lorb
> 
> 60.
> 
> 0. 0. 1.
> 
> [yazdani at cm4 test2]$
> 
> [yazdani at cm4 test2]$ cat test2.indm
> 
> -9.                      Emin cutoff energy
> 
>  1                       number of atoms for which density matrix is 
> calculated
> 
>  1  1  3      index of 1st atom, number of L's, L1
> 
>  0 0           r-index, (l,s)index 
> 
> [yazdani at cm4 test2]$
> 
> And the section of the  log:
> 
>    (runsp_lapw) options: -p -i 400 -in1ef -orb -cc 0.0001
> 
> Mon Jan  2 05:14:02 IRST 2006> (x) lapw0 -p
> 
> Mon Jan  2 05:14:06 IRST 2006> (x) lapw1 -up -p -orb
> 
> Mon Jan  2 05:14:08 IRST 2006> (x) lapw1 -dn -p -orb
> 
> Mon Jan  2 05:14:09 IRST 2006> (x) lapw2 -up -p
> 
> Mon Jan  2 05:14:10 IRST 2006> (x) lapw2 -dn -p
> 
> Mon Jan  2 05:14:11 IRST 2006> (x) lapwdm -up -p
> 
> Mon Jan  2 05:14:11 IRST 2006> (x) lapwdm -dn -p
> 
> Mon Jan  2 05:14:12 IRST 2006> (x) lcore -up
> 
> Mon Jan  2 05:14:12 IRST 2006> (x) lcore -dn
> 
> Mon Jan  2 05:14:12 IRST 2006> (x) mixer -orb
> 
> [yazdani at cm4 test2]$
> 
> output files of the orb are:
> 
>  [yazdani at cm4 test2]$ cat test2.outputorbup
> 
>  Calculation of orbital potential for spin block: up 
> 
>  Type of potential:            Interaction with Bext           
> 
>  Vorb applied to atom   1 orbit. numbers   3
> 
>   end of OP input
> 
>         Bext=  60.00000 T; muB*Bext= 0.25526E-03 Ry
> 
>  STRUCT file read
> 
>  
> 
>  Bext in global crystal system   0.00000   0.00000   1.00000
> 
>  angles in global orthogonal system (M,z)=   0.000 (M,x)=   0.000 deg
> 
>  
> 
>   natom           1
> 
>   No old potential found
> 
>  
> 
>  Bext in local orthogonal system   0.00000   0.00000   1.00000
> 
>  angle (M,zloc)=   0.000 angle (M,xloc)=   0.000 deg
> 
>  
> 
>  
> 
>   Atom           1  spin up   potential real part (Ry)
> 
> :VORBr  1_ 1   M= -3   0.00077   0.00000   0.00000   0.00000  
> 0.00000   0.00000   0.00000
> 
> :VORBr  1_ 1   M= -2   0.00000   0.00051   0.00000   0.00000  
> 0.00000   0.00000   0.00000
> 
> :VORBr  1_ 1   M= -1   0.00000   0.00000   0.00026   0.00000  
> 0.00000   0.00000   0.00000
> 
> :VORBr  1_ 1   M=  0   0.00000   0.00000   0.00000   0.00000  
> 0.00000   0.00000   0.00000
> 
> :VORBr  1_ 1   M=  1   0.00000   0.00000   0.00000   0.00000 
> -0.00026   0.00000   0.00000
> 
> :VORBr  1_ 1   M=  2   0.00000   0.00000   0.00000   0.00000  
> 0.00000  -0.00051   0.00000
> 
> :VORBr  1_ 1   M=  3   0.00000   0.00000   0.00000   0.00000  
> 0.00000   0.00000  -0.00077
> 
>  
> 
>   Potential imaginary part (Ry)
> 
> :VORBi  1_ 1   M= -3   0.00000   0.00000   0.00000   0.00000  
> 0.00000   0.00000   0.00000
> 
> :VORBi  1_ 1   M= -2   0.00000   0.00000   0.00000   0.00000  
> 0.00000   0.00000   0.00000
> 
> :VORBi  1_ 1   M= -1   0.00000   0.00000   0.00000   0.00000  
> 0.00000   0.00000   0.00000
> 
> :VORBi  1_ 1   M=  0   0.00000   0.00000   0.00000   0.00000  
> 0.00000   0.00000   0.00000
> 
> :VORBi  1_ 1   M=  1   0.00000   0.00000   0.00000   0.00000  
> 0.00000   0.00000   0.00000
> 
> :VORBi  1_ 1   M=  2   0.00000   0.00000   0.00000   0.00000  
> 0.00000   0.00000   0.00000
> 
> :VORBi  1_ 1   M=  3   0.00000   0.00000   0.00000   0.00000  
> 0.00000   0.00000   0.00000
> 
> [yazdani at cm4 test2]$
> 
> [yazdani at cm4 test2]$ cat test2.outputorbdn
> 
>  Calculation of orbital potential for spin block: down
> 
>  Type of potential:            Interaction with Bext            
> 
>  Vorb applied to atom   1 orbit. numbers   3
> 
>   end of OP input
> 
>         Bext=  60.00000 T; muB*Bext= 0.25526E-03 Ry
> 
>  STRUCT file read
> 
>  
> 
>  Bext in global crystal system   0.00000   0.00000   1.00000
> 
>  angles in global orthogonal system (M,z)=   0.000 (M,x)=   0.000 deg
> 
>  
> 
>   natom           1
> 
>   No old potential found
> 
>  
> 
>  Bext in local orthogonal system   0.00000   0.00000   1.00000
> 
>  angle (M,zloc)=   0.000 angle (M,xloc)=   0.000 deg
> 
>  
> 
>  
> 
>   Atom           1  spin down potential real part (Ry)
> 
> :VORBr  1_-1   M= -3   0.00077   0.00000   0.00000   0.00000  
> 0.00000   0.00000   0.00000
> 
> :VORBr  1_-1   M= -2   0.00000   0.00051   0.00000   0.00000  
> 0.00000   0.00000   0.00000
> 
> :VORBr  1_-1   M= -1   0.00000   0.00000   0.00026   0.00000  
> 0.00000   0.00000   0.00000
> 
> :VORBr  1_-1   M=  0   0.00000   0.00000   0.00000   0.00000  
> 0.00000   0.00000   0.00000
> 
> :VORBr  1_-1   M=  1   0.00000   0.00000   0.00000   0.00000 
> -0.00026   0.00000   0.00000
> 
> :VORBr  1_-1   M=  2   0.00000   0.00000   0.00000   0.00000  
> 0.00000  -0.00051   0.00000
> 
> :VORBr  1_-1   M=  3   0.00000   0.00000   0.00000   0.00000  
> 0.00000   0.00000  -0.00077
> 
>  
> 
>   Potential imaginary part (Ry)
> 
> :VORBi  1_-1   M= -3   0.00000   0.00000   0.00000   0.00000 
>  0.00000   0.00000   0.00000
> 
> :VORBi  1_-1   M= -2   0.00000   0.00000   0.00000   0.00000  
> 0.00000   0.00000   0.00000
> 
> :VORBi  1_-1   M= -1   0.00000   0.00000   0.00000   0.00000  
> 0.00000   0.00000   0.00000
> 
> :VORBi  1_-1   M=  0   0.00000   0.00000   0.00000   0.00000  
> 0.00000   0.00000   0.00000
> 
> :VORBi  1_-1   M=  1   0.00000   0.00000   0.00000   0.00000  
> 0.00000   0.00000   0.00000
> 
> :VORBi  1_-1   M=  2   0.00000   0.00000   0.00000   0.00000  
> 0.00000   0.00000   0.00000
> 
> :VORBi  1_-1   M=  3   0.00000   0.00000   0.00000   0.00000  
> 0.00000   0.00000   0.00000
> 
> [yazdani at cm4 test2]$
> 
> But I see no difference between the results in the absence and
> presence of the magnetic filed.
> 
> What is the problem?
> 
> Thanking you
> 
> M. Yazdani
> 
> /_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/
> 
> Majid Yazdani Kachoei,
> 
> Department of Physics, Faculty of Science,
> 
> University of Isfahan (UI), Hezar Gerib Avenue,
> 
> 81744 Isfahan, Iran.
> 
>  
> 
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>  
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