Time reserval symmetry

[iphyboy]

Dear all,

I am doing a calculation with spin-orbit interaction of Bi thin film on a hexagonal substrate. I follow exactly as what the manual instructs about LSORBIT. I put ISYM=0. This system has no net magnetization after convergence. In principle for a system without magnetization, time reversal symmetry must exist. This means when we investigate two time-reversal states(k,-k) the three(xyz) spin-moments should be of opposite signs and of the same magnetitude. However, when I read the data of spin momnets from PROCAR for k and -k, it's not this case. When I do the band structure of x direction, only the y spin component is reversed, the other two(xz) still have the same sign for k and -k states.

My INCAR for self-consistent calculation is :
NELMIN = 4
ENCUT = 600
ISTART = 0
ALGO = Veryfast
EDIFF = 1E-05
ISMEAR = -5
ISYM = 0
MAGMOM = 96*0
LSORBIT = .TRUE.
LMAXMIX = 4
GGA_COMPAT = .FALSE.
PREC = High
LORBIT = 11
AMIX = 0.2

For the band structure calculation I use (Kmax, 0, 0) to (-Kmax,0,0) to make sure I have (k,-k) pairs.


THanks so much,
Wenmei

[support_vasp]

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