[Pw_forum] Imposing opposite spins

Arles V. Gil Rebaza arvifis at gmail.com
Tue May 3 15:14:48 CEST 2011

Hi Padmaja, you need write in the input file the next variables:

starting_magnetization(1) =  0.00
starting_magnetization(2) =  0.00
starting_magnetization(3) =  0.00
starting_magnetization(i) =  1.00,
starting_magnetization(j) = -1.00,

where "i" and "j" is the number of the two impurity atoms, although in
different spin direccion. If the other atoms in your supercell aren't
magnetics, just write 0.0. Furthermore, you have to write twice the
pseudopotential belonging to the impurity. For example:

 Fe1  55.845  Fe.pbe-paw_kj.UPF
 Fe2  55.845  Fe.pbe-paw_kj.UPF


Arles V. Gil Rebaza
Instituto de Física de La Plata
La Plata - Argentina

2011/5/3 Padmaja Patnaik <padmaja_patnaik at yahoo.co.uk>

> Hi All
> I want to do calculations on a supercell where I am adding two impurity
> atoms of the same kind at two different places. I want to make sure that
> these two atoms are in opposite spins. how can I format the input file to
> achieve this condition. And also if somebody knows any software which can
> plot the atomic structure along with the spins direction then please let me
> know.
> Thanking you in advance.
> Regards
> Padmaja Patnaik
> Research Scholar
> Dept of Physics
> IIT Bombay
> Mumbai, India
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> Pw_forum at pwscf.org
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###--------->   Arles V.   <---------###
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