Dear Wien users,
I want to do volume optimization calculation of of
spin-polarized hematite. But volume is not optimized even at ?-12%?. By using
optimum inputs as I used in non-magnetic hematite calculation c/a of spin-pol
case is completed smoothly at ?1.5%? but failed in vol-opt case. Is there any
problem in my inputs or way of calculation? Please suggest to rectify the
calculation.
I have used following inputs:
Cell-parameters:
a = b = 5.035 ang, c = 13.72 ang
Space group: 167 R-3c
Rmt (Fe) = 1.70, Rmt (O) = 1.70
Cut-off = -9.0
RmtKmax = 7.65, Emin = -9.0, Emax = 2.5
Mixing factor = 0.40
Gmax =14.0, 13 GGA is chosen.
K-points = 1400
I have used wien_07.3 version.
In addition, I have noticed strange observations that calculated binding
energy is highly negative than experimental value using optimized inputs (e.g
k-points, RmtKmax etc.) in some cases. Why is it so?
Thanks in advance.
Regards.
swati
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