[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 Mhemed 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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