[Wien] (no subject) DOS with spin-orbit coupling

[Peter Blaha]

Of course the case.qtlup and dn files are "different", but the list of
eigenvalues (energies in the first column) must be identical, otherwise
you did something wrong when calculating the eigenvectors/energy-files.

Please compare these eigenvalues with case.outputso. The must be identical.

The other columns of qtlup/dn are different.

Hongbin Zhang schrieb:
> Dear P.Blaha&S. Cottenier,
> 
> Thank you very much for your responsive reply.
> 
> However, after trying even with not-necessary "-c" option, or following
> w2web steps (where no "-so" option appears when DOS is calculated), I still can
> not get the same DOS for spinup and spindn for total DOS ( 0 1 in *.int).
> 
> I guess the *.vectorsoup(dn) files are needed for the calculation, so I
> compared the two files, and they're different. and so do the *.qtl files
>  generated by "x lapw2 -qtl -so -up(dn)".
> 
> So the problem for me now is how to get a usable *.vectorso file if the
> conjecture above is ture. but how? please help me to figure it out.
> 
> With my kindest regards,
> 
> Hongbin
> 
> 
>  On Mon, 26 Nov 2007, Peter Blaha wrote:
> 
>> The total DOS (option 0  1  in case.int) should be the same.
>> However, the "partial DOS" is projected on spin-up and dn and
>> thus is clearly not the same.
>>
>> -c is not necessary since -so sets -c automatically.
>>
>> Hongbin Zhang schrieb:
>>> Dear WIEN users,
>>>
>>> I want to calculate the Density of States for ferromagnetic FePt when
>>> spin-orbit coupling is considered with WIEN code(WIEN2K_07, exactly). I
>>> used commands like below: (after self-consistent calc.)
>>>
>>> $PBS_O_EXEDIR/x lapw2 -qtl -so -up
>>> $PBS_O_EXEDIR/x tetra -so -up
>>> $PBS_O_EXEDIR/x lapw2 -qtl -so -dn
>>> $PBS_O_EXEDIR/x tetra -so -dn
>>>
>>> However, the resulted *.dos1up and *.dos2dn show different behavior, while
>>> they should be the same since spin-orbit coupling is considered.
>>>
>>> Any comments?
>>>
>>>
>>> Thanks in advance.
>>>
>>>
>>> Bests
>>>
>>>
>>> _______________________________________________
>>> Wien mailing list
>>> Wien at zeus.theochem.tuwien.ac.at
>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>> --
>>
>>                                        P.Blaha
>> --------------------------------------------------------------------------
>> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
>> Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
>> Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
>> --------------------------------------------------------------------------
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> 
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-- 

                                       P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
--------------------------------------------------------------------------