please send to me the linke of download wien2k
      From: "Fecher, Gerhard" <>
 To: A Mailing list for WIEN2k users <> 
 Sent: Wednesday, 9 September 2015, 14:44:02
 Subject: Re: [Wien] EFG dependence on magnetic field
Did you check how much the energy is changed if you apply an external field of 
8 T
the Bohr magneton is approximately 58 x 10^-6 eV / T


DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."

Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
Max Planck Institute for Chemical Physics of Solids
01187 Dresden
[] im Auftrag von Muhammad Sajjad 
Gesendet: Montag, 7. September 2015 09:55
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] EFG dependence on magnetic field

Dear Gavin
Bundle of thanks for such a helping reply. Are the case.inorb and case.indm 
files are ok now for B-ext applied at 32 degree angle with x-axis?

================== case.inorb =====================
  3  2  0                    nmod, natorb, ipr
PRATT  1.0                    BROYD/PRATT, mixing
  1 1 2                      iatom nlorb, lorb

  2 1 2                      iatom nlorb, lorb

8. Bext 1. 0.62487 0. direction ============================================== 
================== case.indm ===================== -9. Emin cutoff energy 2 
number of atoms for which density matrix is calculated 1 1 2 index of 1st atom, 
number of L's, L1

 2  1  2      dtto for 2nd atom, repeat NATOM times

0 0 r-index, (l,s)index ==============================================

On Sun, Sep 6, 2015 at 9:14 PM, Gavin Abo 
<<>> wrote:

Many thanks for your guidance. Actually my system has magnetic (2) and 
non-magnetic (3) species. As B_ext. means we are apply magnetic field on the 
whole system then why do we need to select natorb = 2 ?

Bext is applied to the iatoms (i.e., in atomic spheres) that you specify in 
case.inorb.  The program searches for file case.vorbup, if it finds it, Bext 
energy is add to Vxc in atomic spheres and in interstitial region [ (section "4.1 
LAPW0 package" on page 6)].

Secondly could you please clarify to me about "adjusting the "direction of Bext 
in terms of lattice vectors" line in case.inorb. ". Any example please or 
guidance that how to make it.

For example,

y = x*tan(theta) = 1*tan(32 degrees) =  0.62487 [ ]

Consider a cubic lattice with the "direction of Bext in terms of lattice 
vectors" set to:

1 0.62487 0

Calculation of the angle between vector (1,0,0) and vector (1,0.62487,0) with 

username@computername:~/wiendata/case$ octave
octave:1> a=[1 0 0]
a =
  1  0  0
octave:2> b=[1 0.62487 0]
b =
  1.00000  0.62487  0.00000
octave:3> angle_rad=acos(dot(a,b)/(norm(a)*norm(b)))
angle_rad =  0.55851
octave:4> angle_deg=angle_rad*180/pi
angle_deg =  32.000

This gives an angle of 32 degrees with respect to the (100) axis.



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Kind Regards
Muhammad Sajjad
Post Doctoral Fellow
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