[Wien] scf convergence problem of hematite slab

[swati chaudhury]

Dear all Wien users,
   I am in very common scf convergence problem with nonmagnetic 
hematite slab. Details of inputs are given below:
  13 GGA, Cut-off = -9.0RmtKmax = 5.50, Global E-parameter = 0.30 
  Emin = -9.0, Emax = 2.5Mixing factor = 0.40
  Gmax =14.0, K-points = 1
  (2 2 1) type of supercell with 15 bohr slab in the z-direction.
  I have performed many calculations with changing mixing factor 0.40 to 0.10, 
0.01; global E-parameter 0.35, 8 K-points, mixing pattern PRATT rather than 
BROYD, GAUSS rather than TETRA ( evel 0.002 )in case.in2 file. But any 
combination does not help to solve the convergence problem. What will I do now? 
Please suggest.
  Structure file has been attached with this letter.
  I have used wien_07.3 version.
  Thanks in advance.
  Regards.
  swati
   
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[Wien] DOS with spin-orbit

[John Appleton]

Dear users,
  I wish to ask a question concerning the 
  density of states when SO is present. 
  As is known, SO no longer makes spin 
  a good quantum number yet WIEN2k allows 
  the spin-up and spin-dn DOS to be computed 
  when SO is present. In such a case how does 
  one interpret spin-up and spin-dn DOS. For example, 
  does spin-up DOS for p correspond to p_1/2 and 
  spin-dn DOS for p correspond to p_3/2 ? If the answer 
  is no, how does one compute the actual p_1/2 and 
  p_3/2 DOS.

  Thanks



   
 

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[Wien] How to create the structure of GaAs clusters

[muniroh]

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[Wien] ignore this is email just trying

[muniroh]

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