[Pw_forum] Mos2 spin orbital coupling

[Pang Rui]

Dear Pourya
You should use full relativistic pesudopotential(files with .rel) for Mo.
And I suggest you set a starting magnetization. In my experience the band
gap usually gets reduced when SOI added.
Best Wishes
Pang Rui
On Fri, 06 Jun 2014 20:17:55 +0900, pourya <pourya at flex.phys.tohoku.ac.jp>
wrote:
> Dear all
> Hi,
> I calculate spin orbital coupling for Mos2 but I do not know why the 
> band dispersion is completely similar to non spin orbital coupling bands

> structure.
> I will deeply appreciate you to give me some points to understand where 
> my misunderstanding is.
> 
> Thanks in advance,
> 
> Pourya
> PhD student of Tohoku University
> 
> &control
>   calculation = 'bands'
>   prefix='mos2',
>   tstress = .true.
>   tprnfor = .true.
>   pseudo_dir = './pseudo',
>   outdir='./'
>      wf_collect = .true.
> /
> &system
>   ibrav = 4,
>   celldm(1) = 5.9735,
>   celldm(3) = 5,
>   nat = 3,
>   ntyp = 2,
>   nbnd =50,
>   ecutwfc = 50.0,
>   ecutrho = 250.0,
>   occupations = 'smearing'
>   smearing = 'm-v'
>   degauss = 0.02
>      lspinorb = .true.
>      noncolin = .true.
> /
> &electrons
>   mixing_beta = 0.7
>   conv_thr = 1.0d-8
> /
> &ions
> /
> ATOMIC_SPECIES
> Mo 42.0 Mo.pbe-spn-rrkjus_psl.0.2.UPF
> S  16.0 S.pbe-n-rrkjus_psl.0.1.UPF
> ATOMIC_POSITIONS {alat}
> Mo 0.00 0.00 0.00
> S 0.00 0.577350269  0.5019
> S 0.00 0.577350269 -0.5019
> K_POINTS {tpiba_b}
> 4
> 0.00000000      0.00000000      -0.5019   50
> 0.66666667      0.00000000      -0.5019   50
> 0.50000000      0.28867500      -0.5019   50
> 0.00000000      0.00000000      -0.5019   50
> 
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-- 
Department of Physics, South University of Science and Technology of China