[Wien] information

yamina mani yamina_mani at yahoo.fr
Sun Oct 21 15:12:47 CEST 2007


Dear Sir 
  My name is Yamina Mani, I am student at M’hemed Bougarra University in Algeria where actually I 'am preparing my dissertation on ?( c'est quoi deja le sujet de ton memoire?). the worke i am doing  now is with Wien2k program. ( tu utilise Wien 2k pour?)
   
  My problem is that, when I calculate the charge density of my supercell structure of Al2O3, my Fermi energy is inconsistency corrected.
  here is my file of SCF2:
    :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5
  Insulator, EF-inconsistency corrected
  Bandranges (emin - emax):
  :BAND : 80 -0.007102 -0.007102
  :BAND : 81 0.000025 0.000025
  :BAND : 82 0.009383 0.009383
  :BAND : 83 0.019271 0.019271
  :BAND : 84 0.031401 0.031401
  :BAND : 85 0.035468 0.035468
  :BAND : 86 0.043687 0.043687
  :BAND : 87 0.047373 0.047373
  :BAND : 88 0.073532 0.073532
  :BAND : 89 0.086143 0.086143
  :BAND : 90 0.114314 0.114314
  :BAND : 91 0.205479 0.205479
  :BAND : 92 0.426897 0.426897
  :BAND : 93 0.449277 0.449277
  :BAND : 94 0.561603 0.561603
  :BAND : 95 0.575239 0.575239
  Energy to separate low and high energystates: -0.44477
   
  :NOE : NUMBER OF ELECTRONS = 180.000
  :FER : F E R M I - ENERGY(TETRAH.M.)= 0.11431

   
  I will be grateful, if you can give or help me to find a solution to my problem,
   
  yours sincerely
   
  Mani  Yamina
   

             
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