[Pw_forum] spinpolarized wannier90 calculations

[Jan Felix Binder]

Dear Gabriele,
thank you for your answer.
I could solve the problem. It works, if one uses nelup > neldw in the 
pw.x calculation.


Gabriele Sclauzero wrote:
> Dear Felix,
>
> Jan Felix Binder wrote:
>   
>> Hello,
>> is it still possible to calculate Wannier functions for spin polarized 
>> systems?
>>     
>
> If it was not implemented I think that the code should give some kind of warning.
>
>   
>> I ask, because the examples for the this cases are removed from the QE 
>> 4.1.2 package.
>>     
>
> There is an example in the examples/WAN90_example folder, however it is for a spin 
> unpolarized system (diamond).
> I modified the example to force the code to use spin polarization (of course a magnetic 
> pure diamond makes no sense, I suppose, but it was only for testing purpose...): for me it 
> works in version 4.1, it should work also with 4.1.2 which contains only patches to that 
> version.
>
>   
>> I also tried to calculate for this case and get an unspecified error 
>> message during the pw2wannier.x run.
>>   Spin CASE ( up )
>>
>>   Wannier mode is: standalone
>>
>>   -----------------
>>   *** Reading nnkp
>>   -----------------
>>
>>   Checking info from wannier.nnkp file
>>
>>   - Real lattice is ok
>>   - Reciprocal lattice is ok
>>   Something wrong!
>>   numk=           1  iknum=           0
>>     
>
> Have you specified spin_component='up' (or spin_component='down' in the inputpp namelist)?
> Technically, the spin polarization is implemented by doubling the number of k-points, 
> hence the pw2wannier code needs to know if only half of the k-points needs to be processed 
> at a time (this is th case in spin-polarized calculations).
>
> If the problem persist or it is present in 4.1.2 and not in 4.1, please attach some sample 
> input file which generates such kind of problem.
>
>
> Cheers from Miramare,
>
> GS
>
>   
>> Thanks a lot
>>
>> Felix Binder
>> EPFL (Lausanne)
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>>     
>
>