Hi everyone. I tried to calculate the electronic properties of actinides compound, one of the elements in this compound is Am [Xd, 5d, 4f]. Therefore, LSDA+U and SOC are applied to this system, and the newest released PBE potential for vasp5.2 are used. Some of the key setting in my INCAR are listed as the following:
ISMEAR = 0
SIGMA = 0.03
LMAXMIX = 6
GGA_COMPAT = .F.
ISPIN = 2
MAGMOM = 0.0 0.0 0.0 0.0 0.0 0.0
LDAU = .T.
LDAUTYPE = 2
LDAUL = -1 3 # on site interaction is added to f-orbital
LDAUU = 0 2.55
LDAUJ = 0 0.55
LSORBIT = .T.
ISYM = 0
SAXIS = 0 0 1
Firstly, I did a static self-consistence calculation with the above setting to create CHAGCAR. Later this CHAGCAR was used to plot bandstructure. However, when I tune the value of Hubbard U for Am atoms within a wide range of 2~4eV, the bandstructure and DOS are not affected. I did a similar calculation for Pu-based compound, for which the value of Hubbard U really affect the bandstructure as expected. Could anyone tell me why LSDA+U is fail in my calculation for Am-based compounds? Many thanks.
LSDA+U fail to tune the bandstructure of Am-based compounds
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gump
LSDA+U fail to tune the bandstructure of Am-based compounds
Last edited by gump on Mon Apr 30, 2012 3:37 am, edited 1 time in total.
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support_vasp
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Re: LSDA+U fail to tune the bandstructure of Am-based compounds
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