[Pw_forum] I want to ask how to construct anti-ferromagnetic structure ?

[r95222066 at ntu.edu.tw]

Dear all PWscf user,
          I want to ask how to construct anti-ferromagnetic structure ?
For example , I have a chain-like magnetic material Ca3Co2O6,Here is  
my non-magnetic DOS calculation , how to change my setting to  
anti-ferromagnetic DOS calculation ?  Thanks a lot
---------------------------------------------------------------------
  &control
     calculation='scf'
     restart_mode='from_scratch',
     pseudo_dir = './',
     outdir='./',
     prefix='ca3co2o6'
  /
  &system
     ibrav = 5,celldm(1)=11.86937,celldm(4)=-0.04466,
     nat= 22, ntyp= 3,nspin=2,
     ecutwfc = 16.0,
     starting_magnetization(1)=0.1,
     starting_magnetization(2)=1,
     starting_magnetization(3)=0.1,
     occupations='smearing', smearing='mp', degauss=0.02
  /
  &electrons
     conv_thr = 1.0e-4,
     mixing_beta = 0.05,
  /
ATOMIC_SPECIES
  Ca 40.078   Ca.pbe-nsp-van.UPF
  Co 58.93320 Co.pbe-nd-rrkjus.UPF
   O 15.9994  O.pbe-rrkjus.UPF
ATOMIC_POSITIONS (crystal)
Ca  0.61900000   0.88100002  0.25000000
Ca  0.25000000   0.61900000  0.88100002
Ca  0.88100002   0.25000000  0.61900000
Ca  0.38100000   0.11899998  0.75000000
Ca  0.75000000   0.38100000  0.11899998
Ca  0.11899998   0.75000000  0.38100000
Co  0.50000000   0.49999999  0.50000000
Co  0.00000000   0.00000000  0.00000000
Co  0.25000000   0.25000002  0.25000000
Co  0.75000000   0.74999998  0.75000000
  O  0.53910000   0.20950002  0.41000000
  O  0.41000000   0.53910000  0.20950002
  O  0.20950002   0.41000000  0.53910000
  O  0.29049998   0.96090000  0.09000000
  O  0.96090000   0.09000000  0.29049998
  O  0.09000000   0.29049998  0.96090000
  O  0.46090000   0.79049998  0.59000000
  O  0.59000000   0.46090000  0.79049998
  O  0.79049998   0.59000000  0.46090000
  O  0.70950002   0.03910000  0.91000000
  O  0.03910000   0.91000000  0.70950002
  O  0.91000000   0.70950002  0.03910000
K_POINTS (automatic)
6 6 6      0 0 0
------------------------------------------------------------------------------
I have some idea like I can add
(1)" starting_magnetization(1)=  0.0",etc .. in PWscf scf $system  part , in
(2)"ATOMIC_SPECIES" part
  Ca1 40.078   Ca.pbe-nsp-van.UPF
  Co1 58.93320 Co.pbe-nd-rrkjus.UPF
  Co2 58.93320 Co.pbe-nd-rrkjus.UPF
   O1 15.9994  O.pbe-rrkjus.UPF
--------------------------------------------------------------------------
Is there somthing else I must advert ? The Co atoms have two different  
sites in Ca3Co2o6 primitive cell :the trigonal and the octahedral  
site. The chain is parallel to the b axis.


              Bing-Hong Chen,National Taiwan University,Taiwan