[Pw_forum] how to build cell for diamagnetic material?

[xirainbow]

Dear Chen:You can use "   nspin = 2 ,   starting_magnetization(1) =
1.0,starting_magnetization(2)
= -1.0,".
Then PWscf will change magnetization during scf or relaxation calculation.
If the start state is  antiferromagnetic state(zero initial magnetization),
the scf result would be  zero magnetization(antiferromagnetic or
paramagnetic).

2009/10/2 duchl06 <duchl06 at 163.com>

> thanks every one's reply!
> hi, Hui Wang
> the example you supplied is a calculation for a antiferromagnetic
> material, i mean how to set the start magnetic moment for the diamagnetic
> material,
>
>
>
> best regards!
>
> graduate student: chen
> xiaguanying university
>
> 在2009-10-02，xirainbow <nkxirainbow at gmail.com> 写道：
>
> Dear Chen：
>
> >  but i really donot know how to set up a cell for the diamagnetic
> material, and how to set >the start magnetic moment?
>
>
> Hear is an example about graphene ribbon antiferromagnetic calculation.
> Remember: different "starting_magnetization" atoms are treated as totally
> different atoms.
>
>  Input file:graphene.rx.in
> &CONTROL
>                  calculation = 'relax' ,
>                   ..................
>  /
>  &SYSTEM
>                        ibrav = 8,
>                    celldm(1) = 4.67689278,
>                    celldm(2) = 8.623989813,
>                    celldm(3) = 4.048794087,
>                     ....................
>                          nat = 12,
>                         ntyp = 2,
>                        nspin = 2 ,
>    starting_magnetization(1) = 1.0,
>    starting_magnetization(2) = -1.0,
>  /
>  &ELECTRONS
>              ...................
>  /
>  &IONS
>              ....................
>  /
> ATOMIC_SPECIES
>    C1   12.00000  C.pbe-rrkjus.UPF
>    C2   12.00000  C.pbe-rrkjus.UPF
> ATOMIC_POSITIONS crystal
>    C1      0.000000000    0.236465542    0.000000000
>    C2      0.500000000    0.265456486    0.000000000
>    C1      0.500000000    0.334092417    0.000000000
>    C2      0.000000000    0.366772814    0.000000000
>    C1      0.000000000    0.433673757    0.000000000
>    C2      0.500000000    0.466640035    0.000000000
>    C1      0.500000000    0.533360168    0.000000000
>    C2      0.000000000    0.566326232    0.000000000
>    C1      0.000000000    0.633227130    0.000000000
>    C2      0.500000000    0.665907475    0.000000000
>    C1      0.500000000    0.734543349    0.000000000
>    C2      0.000000000    0.763534596    0.000000000
> K_POINTS automatic
>   13 1 1   0 0 0
>
>
> --
> ____________________________________
> Hui Wang
> School of physics, Nankai University, Tianjin, China
>
>
>
> ------------------------------
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-- 
____________________________________
Hui Wang
School of physics, Nankai University, Tianjin, China
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