[QE-users] Spin-polarized scf calculation without spin-orbit contribution

[Hüseyin Yasin Uzunok]

Dear Hüsnü,

If you add "noncolin" and "lspinorb" values as true, you have to use
relativistic pseodopotentials and include spin orbit intetaction. I advice
you to remove these two ( noncolin and lspinorb) and resubmit again.

27 Ağu 2018 Pzt 15:23 tarihinde Hüsnü Kara <husnukara at konya.edu.tr> şunu
yazdı:

> Dear All,
>
> I want to make the scf calculation which is spin-polarized without
> spin-orbit contribution.
>
> When I try it like following:
>
>
> &&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&
> &control
>     calculation = 'scf'
>     pseudo_dir = '/truba/home/.../qe-6.0/pseudo/'
>  /
>  &system
>     ibrav = 0
>     nat = 128
>     ntyp = 4
>     starting_magnetization(1) = 1
>     starting_magnetization(2) = 1
>     starting_magnetization(3) = 1
>     starting_magnetization(4) = 1
>     nspin = 2
>     occupations = 'smearing'
>     smearing = 'gaussian'
>     degauss = 0.01
>     ecutwfc = 300.0
>     noncolin = .true
>     lspinorb = .true
>  /
>  &electrons
>     diagonalization = 'david'
>     conv_thr = 1.0d-4
> /
> K_POINTS automatic
>  1 1 1  1 1 1
> CELL_PARAMETERS bohr
> ...... ......
> ATOMIC_SPECIES
> ...... ......
> ATOMIC_POSITIONS crystal
> ...... ......
>
>
> &&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&
>
> The code gives error and enforces me to make the scf calculation with
> spin-orbit coupling.
>
> Please could you help me?
>
> Best Regards,
>
>
>
>
>
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