[Pw_forum] Calculation of spin polarisation from PWscf

[lan haiping]

Hi, Dimpy!
I think it is a  well repeated question if you pay more attention to
previous messages or userguide.
As described in $QE/Doc/INPUT_PW.html:
'
nspin INTEGER  *Default:* 1

nspin = 1 :  non-polarized calculation (default)

nspin = 2 :  spin-polarized calculation, LSDA
             (magnetization along z axis)

nspin = 4 :  spin-polarized calculation, noncollinear
             (magnetization in generic direction)
             DO NOT specify nspin in this case;
             specify "noncolin=.TRUE." instead



Hope it helps

P.S. Please provide your affiliation as it is the basic Netiquette of QE
community .

Regards

On Fri, Aug 14, 2009 at 5:43 PM, Dimpy Sharma <dimpy.sharma at tyndall.ie>wrote:

>
> Hi there,
>
> I want to know how do we perform calculation for spin polarisation in
> PWscf, as I have odd number of electrons in my system. However I have one
> more thing to ask, in my previous system as I already wrote charge is wrong
> apperedin the output, but in that system there are even number of electrons,
> so is their any other probable reason?
>
> Can anybody help?
>
> Dimpy
>
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>


-- 
Hai-Ping Lan
Department of Electronics ,
Peking University , Bejing, 100871
lanhaiping at gmail.com, hplan at pku.edu.cn
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