[Pw_forum] halp

[N Bolandhemat]

Dear all
I am calculating the FM and AFM properties of CdCr2O4 with the 4 atoms of
Cr in fourteen-atom CdCr2O4 unit cell.In order to run the scf calculation
for FM in a cubic structure I have a few problems if anyone can help me: 1.
how can I find the actual number of starting_magnetization? 2. how can I
identify the different Cr (1 and 2) in the ATOMIC_POSITION as i have 4 Cr?
(below is the scf code of my compound and fallowing that the NiO magnetic
example that I am fallowing)

scf code of CdCr204(FM)
&control
    calculation='scf'
/
&system
                     ibrav = 2,
                     celldm(1)= 16.3782,
                     .
                     .
                     nspin=2,
                     starting_magnetization(1)= ?
                     starting_magnetization(2)= ?
/
&ELECTRONS

/
CELL_PARAMETERS

ATOMIC_SPECIES
Cr1  51.9961  Cr.pbe-sp-van.UPF
Cr2  51.9961  Cr.pbe-sp-van.UPF
Cd   112.411  Cd.pbe-n-van.UPF
O    15.9994   O.pbe-van_ak.UPF
ATOMIC_POSITIONS (crystal)
Cr ?       0.500000000   0.000000000   0.500000000
Cr ?       0.000000000   0.500000000   0.500000000
Cr ?       0.500000000   0.500000000   0.000000000
Cr ?       0.500000000   0.500000000   0.500000000
Cd       0.125000000   0.125000000   0.125000000
Cd       0.875000000   0.875000000   0.875000000
O        0.731036464   0.731036464   0.731036464
O        0.268963536   0.268963536   0.693109391
O        0.268963536   0.693109391   0.268963536
O        0.693109391   0.268963536   0.268963536
O        0.731036464   0.306890609   0.731036464
O        0.306890609   0.731036464   0.731036464
O        0.268963536   0.268963536   0.268963536
O        0.731036464   0.731036464   0.306890609

scf code of NiO(FM)

&control
    pseudo_dir = '../../pseudo',
    outdir='../../tmp'
    prefix='nio',
/
&system
    nspin=2,
    starting_magnetization(2)= 0.5,
    starting_magnetization(3)=0.5,
/
&electrons
/
CELL_PARAMETERS
ATOMIC_SPECIES
O    1.  O.pbe-rrkjus.UPF
Ni1  1.  Ni.pbe-nd-rrkjus.UPF
Ni2  1.  Ni.pbe-nd-rrkjus.UPF
ATOMIC_POSITIONS crystal
O  0.25 0.25 0.25
O  0.75 0.75 0.75
Ni1 0.0  0.0  0.0
Ni2 0.5  0.5  0.5
K_POINTS automatic
4 4 4 0 0 0
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20150120/ca4c88fd/attachment.html>