[Pw_forum] Smearing Problem

[paresh rout]

Dear all,
I am dealing with a transition metal oxide compound (ABO3), Where I use
cold smearing *m-v(0.02)* for geometry optimization and for total energy
calculation I use *f-d (0.00184*) at the final optimized structure. I have
calculated the total energy for various type of magnetic ordering like
(G-type, C-type). The total energy (SCF) for G-type and C-type are in
reverse ordering for different smearing technique (*G-type is the ground
state for* *MV smearing and C-type is the ground state for FD*). But when I
reduced the value of degauss of *MV to 0.008 *I got the same ordering as
FD.
I am very confused about the smearing technique . I have also read Prof.
Nicola's thesis about smearing but there I did not get rid  of my confusion
also I did not find about FD technique . Can anybody kindly tell me about
the right smearing technique which I can use for the spin polarized
calculation ? Any reply would be highly appreciated.


Kind Regards
Paresh Chandra Rout
Research Scholar
INDIAN INSTITUTE OF SCIENCE EDUCATION AND RESEARCH, BHOPAL
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