[Pw_forum] Anti-ferromagnetic Problem

[r95222066 at ntu.edu.tw]

Dear PWscf user,
        I have a problem about the setting of Anti-ferromagnetic calculation.
Here is my input file (scf file)
-----------------------------------------------------------------------------
  &control
     calculation='scf'
     restart_mode='from_scratch',
     pseudo_dir = './',
     outdir='./',
     prefix='Ca3Co2O6'
  /
  &system
     ibrav = 8, celldm(1) =17.253962,celldm(2)=0.315912,celldm(3)=1.164067,
     nat=28, ntyp= 3,nspin=2,nbnd=140,
     ecutwfc = 40.0,ecutrho=288,
     starting_magnetization(1)=0.0,
     starting_magnetization(2)=0.5,
     starting_magnetization(3)=-0.5,
     starting_magnetization(4)=0.0,
     occupations='smearing', smearing='gauss', degauss=0.005
  /
  &electrons
     conv_thr = 1.0e-4,
     mixing_beta = 0.05,
  /

ATOMIC_SPECIES
  Ca 40.08  Ca.pbe-sp-van_ak.UPF
   Co2 58.9332  Co.pbe-n-van.UPF
   Co3 58.9332  Co.pbe-n-van.UPF
   O4 15.9994  O.pbe-rrkjus.UPF
ATOMIC_POSITIONS (crystal)
Ca 0.24271000 0.25000000 0.34620000
Ca 0.75729000 0.75000000 0.65380000
Ca 0.74271000 0.25000000 0.15380000
Ca 0.25729000 0.75000000 0.84620000
  Co3 0.08309000 0.25000000 0.60374000
  Co2 0.91691000 0.75000000 0.39626000
  Co3 0.58309000 0.25000000 0.89626000
  Co2 0.41691000 0.75000000 0.10374000
  Co3 0.06330000 0.25000000 0.11198000
  Co2 0.93670000 0.75000000 0.88802000
  Co3 0.56330000 0.25000000 0.38802000
  Co2 0.43670000 0.75000000 0.61198000
  O4  0.29100000 0.25000000 0.64828000
  O4  0.70900000 0.75000000 0.35172000
  O4  0.79100000 0.25000000 0.85172000
  O4  0.20900000 0.75000000 0.14828000
  O4  0.38720000 0.25000000 0.97947000
  O4  0.61280000 0.75000000 0.02053000
  O4  0.88720000 0.25000000 0.52053000
  O4  0.11280000 0.75000000 0.47947000
  O4  0.38720000 0.25000000 0.21757000
  O4  0.61280000 0.75000000 0.78243000
  O4  0.88720000 0.25000000 0.28243000
  O4  0.11280000 0.75000000 0.71757000
  O4  0.07850000 0.25000000 0.92880000
  O4  0.92150000 0.75000000 0.07120000
  O4  0.57850000 0.25000000 0.57120000
  O4  0.42150000 0.75000000 0.42880000
K_POINTS (automatic)
2 8 2      0 0 0
--------------------------------------------------------------------------

My scf.out file had some error message .

Here is my scf.out file.
-------------------------------------------------------------------------

      Program PWSCF     v.3.2    starts ...
      Today is 19Mar2008 at 18:43: 5

      Parallel version (MPI)

      Number of processors in use:       4
      R & G space division:  proc/pool =    4

      Ultrasoft (Vanderbilt) Pseudopotentials

      Current dimensions of program pwscf are:

      ntypx = 10   npk = 40000  lmax =  3
      nchix =  6  ndmx =  2000  nbrx = 14  nqfx =  8
Warning: card   O4 15.9994  O.PBE-RRKJUS.UPF ignored

   
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
      from read_cards : error #        13
      wrong index in ATOMIC_POSITIONS
   
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

      stopping ...
-------------------------------------------------------------------------------

That is confused me.

Thanks a lot .

                       Bing-Hong Chen, National Taiwan University,Taiwan