[Wien] extrnal magnetic field effect
pieper
pieper at ifp.tuwien.ac.at
Wed Jul 10 20:27:14 CEST 2013
Dear Majid Yazdani.
As for the unit cell: I never did the Ce example, but you should
consider how the field you applied fits into local symmetries.
As for the electronic structure changes: Apply a field B0 large enough
to have g*mu_B*B0 >> E_convergence of your SCF. When you calculate the
field you might want to thank Peter Blaha that fields of that size are
so cheap in Wien2k. Then blow up the resolution in your DOS-plot when
you look for field effects.
As for the changes in the DOS of FM and AFM phases I am not sure what
exactly you mean. Experimental results or DFT calculations? Materials
with a field induced magnetic transition?
Good luck
Martin Pieper
Am 10.07.2013 19:12, schrieb majid yazdani:
> Dears Prof. Blaha and Martin Pieper
>
> Thanks for your reply
>
> I use the unit cell for my calculations. Is this similar to the
> electric field?
>
> When I grep the MMTOT see that it changes. But I want to see the
> electronic structure changes.
>
> When I use this method for other cases in both FM and AFM phases that
> according to the experimental results their Fermi surfaces and DOS’s
> must be changed in the presence of the magnetic field I don’t see any
> change.
>
> Thanking you
>
> M. Yazdani
>
> /_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/
>
> Majid Yazdani Kachoei,
>
> Department of Physics, Faculty of Science,
>
> University of Isfahan (UI), Hezar Gerib Avenue,
>
> 81744 Isfahan, Iran.
>
> On Wed, Jul 10, 2013 at 8:05 PM, Peter Blaha
> <pblaha at theochem.tuwien.ac.at> wrote:
>
> And: did you use a supercell ???
>
> The field is of zig-zag shape to have periodic boundary conditions.
>
> On 07/10/2013 05:06 PM, pieper wrote:
> 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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> --
>
> P.Blaha
> --------------------------------------------------------------------------
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
> Email: blaha at theochem.tuwien.ac.at WWW:
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