[Pw_forum] Some issues regarding spin-orbit calculation

[Ajit Kumar Jena]

Dear All,
            I wish to do a *spin-orbit calculation* for our system
(LiFePO4) which involves iron (Fe) as magnetic element. Her*e *I am
providing my system name lists and atomic species.

My questions are the following :

1) As it is mentioned in the inputs, Should I consider two different types
of spin to do a anti-ferromagnetic calculation ?
2) The way I have incorporated Hubbard 'U' is appropriate or not ?
3) If I am giving the inputs in this way will it take the starting spin
quantization axis in Y-direction or not ?
4) Is there any problem if i will not include " starting_spin_angle =
.true. " ?



&system
    ibrav=  8,
    celldm(1) = 19.326236,
    celldm(2) = 0.587151,
    celldm(3) = 0.458766,
    nat=  28,
    ntyp= 7,
!    nspin = 4,
    starting_magnetization(2) = 0.7,
    starting_magnetization(3) = -0.7,
    ecutwfc =30.0,
    ecutrho = 250.0,
    occupations = 'smearing' ,
    degauss = 0.001 ,
    smearing = 'gaussian' ,
    noncolin = .true.
    lspinorb = .true.
    starting_spin_angle = .true.
    angle1(2) = 90.0
    angle2(2) = 90.0
    angle1(3) = 90.0
    angle2(3) = 90.0
    lda_plus_u_kind = 1,
    Hubbard_U(2)=3.0,
    Hubbard_U(3)=3.0,

ATOMIC_SPECIES
 Li1  6.94      Li.pbe-s-van_ak.UPF
 Fe1  55.845    Fe.rel-pbe-spn-rrkjus_psl.0.2.1.UPF
 Fe2  55.845    Fe.rel-pbe-spn-rrkjus_psl.0.2.1.UPF
 P1   30.9737   P.pbe-van_ak.UPF
 O1   15.999    O.pbe-van_ak.UPF
 O2   15.999    O.pbe-van_ak.UPF
 O3   15.999    O.pbe-van_ak.UPF

Any kind of help is highly appreciated. I am extremely sorry if my
questions are very trivial.

Thanks & Regards,
Ajit,
IIT Madras, Chennai-36
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