[Pw_forum] Problem in spin polarisation

Stefano de Gironcoli degironc at sissa.it
Fri Sep 11 14:24:18 CEST 2009


I think that in this case you need to explicitly specify also the value 
for nelec  because a test that 0<=nelup< =nelec
is performed before the default for nelec is calculated.
It should be fixed but it is not so straightforward as the default value 
is presently defined much later.
stefano

Shaptrishi Sharma wrote:
> Hi QE users,
>
> In one of my previous mail, I have asked about the spin polarisation 
> in a sytem having odd number of electrons , (I have 21 hydrogen atoms 
> in my system ).
>
> As suggested I used nelup =11 and neldw = 10, however, it is showing 
> me the same error, as
>
> nelp out of range.
> so what shall I do now??
>
> Thanks
>
> SS
>
>
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