[Wien] extrnal magnetic field effect
majid yazdani
yk.majid at gmail.com
Wed Jul 10 15:54:40 CEST 2013
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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