[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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