[Pw_forum] Mos2 spin orbital coupling

[Pourya Ayria]

Dear Rui

I appreciate you for your help. I will try it and I will tell you the result.

Best Regard,
Pourya
> 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
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