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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