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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