[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.
>>
>>
>>
>>
>>
>>
>>
>>
>>
>>
>>
>>
>>
>>
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-- 

                                       P.Blaha
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