[Wien] total energy converting

[youcef bouhadda]

Dear Wien-users
  I have used the Wien2k to determine the total enrgy of LiBH4 (Pnma 62), the result are:
  SUBSTANCE: libh4                                                       
   
         LATTICE                      = P   
  :POT  : POTENTIAL OPTION   13
  :LAT  : LATTICE CONSTANTS= 13.56635  8.38472 12.85581    1.571    1.571    1.571
  :VOL  : UNIT CELL VOLUME =    1462.34875
         MODE OF CALCULATION IS       = RELA
         NON-SPINPOLARIZED CALCULATION
  :ENE  : ********** TOTAL ENERGY IN Ry =         -277.816883
  The calculation was ok. In litterateur, I have found 333.816 ev per formula unit so I tried to convert my energy in ev per formula unit
  277.816883 Ry*13.6056= 3779,8653833448 ev in unit cell
  And I have 24 atom in unit cell  (4 LiBH4) so (if I am right?!)
  Energy = 944,9663458362 ev. Is the calculated result right ?(I believe that i have missing something )
  Thank you very much

 		
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