[Pw_forum] how to build cell for diamagnetic material?

[duchl06]

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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20091002/a6755c04/attachment.html>