[Wien] extrnal magnetic field effect
Peter Blaha
pblaha at theochem.tuwien.ac.at
Wed Jul 10 17:35:09 CEST 2013
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.
>>
>>
>>
>>
>>
>>
>>
>>
>>
>>
>>
>>
>>
>>
>> _______________________________________________
>> Wien mailing list
>> Wien at zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>> SEARCH the MAILING-LIST at:
>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
--
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:
http://info.tuwien.ac.at/theochem/
--------------------------------------------------------------------------
More information about the Wien
mailing list