[Pw_forum] question about order of PDOS in fully relativistic case

[Gabriele Sclauzero]

Il giorno 07/feb/2011, alle ore 17.23, saqib.javaid at ipcms.u-strasbg.fr ha scritto:

> Dear Gabrielle,

Dear Saqib,

I'm a male, although in French speaking countries my name does strongly suggest the opposite... already tested...

> 
> I was bit concerned because if you are right, the order to PDOS for Spin-orbit,
> non-collinear case would be different from collinear, scaler relativistic case
> where order is sorted out according to magnitude of Ml i.e. 0,+-1, +-2 ..

You can make a test. In system with +/-m_j degeneracy (i.e., a linear chain of atoms without magnetic fields), you should find that the data in the +/-mj columns are identical.

Regards,


Gabriele

> thanks a lot for the clarification.
> best regard
> saqib javaid
> University of strasbourg.
> 
> Selon Gabriele Sclauzero <sclauzer at sissa.it>:
> 
>> 
>> Il giorno 07/feb/2011, alle ore 13.48, saqib.javaid at ipcms.u-strasbg.fr ha
>> scritto:
>> 
>>> 
>>> Dear PWSCF users,
>>> 
>>> I have a question regarding the order in which PDOS is written in fully
>>> relativistic case. As per documentation, it is
>>> 
>>> E LDOS(E) PDOS_1(E) ... PDOS_2j+1(E)
>>> 
>>> Does PDOS_1(E) corresponds to -mj and '2j+1' to +mj. e.g. in case of P
>> orbital,
>>> the order would corresponds to mj='-3/2,-1/2,1/2,3/2' for 4 columns printed
>> or
>> 
>> If I remember well it should be as you state here above. Moreover it sounds
>> like the most reasonable choice.
>> 
>> For the p orbital (if the corresponding pseudopotential has the SO coupling)
>> you should have two files,
>> one for j=1/2 (which will contain columns corresponding to m_j=-1/2 and +1/2)
>> another for j=3/2 with the values of m_j that you've already listed.
>> 
>> 
>> HTH
>> 
>> GS
>> 
>> 
>> 
>>> something else???
>>> I would appreciate a clarification
>>> Saqib Javaid
>>> University of strasbourg.
>>> 
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>> 
>> 
>> § Gabriele Sclauzero, EPFL SB ITP CSEA
>>   PH H2 462, Station 3, CH-1015 Lausanne
>> 
>> 
> 
> 
> 
> 
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§ Gabriele Sclauzero, EPFL SB ITP CSEA
   PH H2 462, Station 3, CH-1015 Lausanne

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