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
?2009-10-02?xirainbow <nkxirainbow at gmail.com> ???
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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