[Pw_forum] how to build cell for diamagnetic material?

[Duy Le]

Oh, I see what you meant now. Diamagnetic materials are either AF or FM.
Just do spin polarized calculation with starting_magnetization. I don't see
any different between diamagnetic VS. AF/FM unless you have them in external
magnetic file.

2009/10/1 xirainbow <nkxirainbow at gmail.com>

> 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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-- 
--------------------------------------------------
Duy Le
PhD Student
Department of Physics
University of Central Florida.
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