[Wien] simple question about scf convergence of hematite supercell

swati chaudhury swati at rcais.res.in
Mon Jun 16 13:19:14 CEST 2008


Dear all Wien users,
                  I am having problems with convergence of supercell of hematite (Fe2O3, non-magnetic).  
  I have tried by changing so many parameters like mixing factor (PRATT/BROYD/MSEC with 0.05,0.01,0.10,0.40), global E-parameter (0.35,0.30), K-points (1,8) etc. So I am now little bit confused that is there any other parameters, which can help to convergence scf cycle. 
  Basic inputs:
  Supercell : 2x2x1 with 10 bohr slab
  Space group=147  (P –3)
  13 GGA, -9.0 cut-off value, Rkmax =5.40, Emin = -9.0, Emax = 2.50, 14 - Gmax
  Please help.
  Thanks in advance.
  Regards.
  Swati.
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