[Pw_forum] antiferro

[ali kazempoor]

Daer all
I start the ferromagnetic calculation for the slab of MnAs containing 7 layer,but after finishing the run , the spin polarization of Mn atoms in surface rotate in 180 and make the layer antiferromagnetic ,are this feasible?
Here is my input file:
 &CONTROL
                       title = 'MnAs' ,
                 calculation = 'relax' ,
                restart_mode = 'restart' ,
                   tstress = .true.,
                      tprnfor = .true.,
                    outdir = '/p5/batch/javad/',
                  pseudo_dir = '/afs/ipp-garching.mpg.de/home/j/javad/espresso-3.2.3/pseudo/' ,
                      prefix = 'MnAs-surface1' ,
 /
 &SYSTEM
                       ibrav = 8,
                   celldm(1) = 42.498
                    celldm(2) =  0.28867
                  celldm(3)=  0.250166
                         nat = 28,
                        ntyp = 2,
                     ecutwfc = 30 ,
                     ecutrho = 400 ,
                 occupations = 'smearing' ,
                     degauss = 0.02 ,
                    smearing = 'methfessel-paxton' ,
                       nspin = 2 ,
   starting_magnetization(1) = 3.0,
   starting_magnetization(2) = 0.01,
 /
 &ELECTRONS
                     diagonalization=''
                   mixing_mode = 'plain'
            electron_maxstep = 300,
                   conv_thr = .0001 ,
/
&IONS
ion_dynamics='bfgs'
 /
ATOMIC_SPECIES
   Mn   74.92000  Mn.PBE-VAN.UPF
   As   54.93000  As.pbe-n-van.UPF
ATOMIC_POSITIONS crystal
  Mn      0.0    0.0     0.00000
  Mn     0.0    0.0     0.5
  As     0.0     0.3333333   0.25
  As      0.0  0.66666666  0.75
  As    0.08333333   0.1666666   0.75
  Mn      0.08333333    0.5     0.00000
  Mn     0.083333333    0.5     0.5
  As     0.083333333     0.8333333   0.25
  Mn      0.1666666    0.0     0.00000
  Mn     0.16666666    0.0     0.5
  As     0.16666666     0.3333333   0.25
  As      0.1666666  0.66666666  0.75
  As    0.25   0.1666666   0.75
  Mn      0.25    0.5     0.00000
  Mn     0.25    0.5   0.5
  As     0.25     0.83333333   0.25
  Mn      0.3333333    0.0     0.00000
  Mn     0.33333333    0.0     0.5
  As     0.33333333     0.3333333   0.25
  As      0.3333333  0.66666666  0.75
  As    0.41666666   0.1666666   0.75
  Mn      0.416666666    0.5     0.00000
  Mn     0.416666666    0.5     0.5
  As     0.416666666     0.83333333   0.25
  Mn      0.5    0.0     0.00000
  Mn     0.5   0.0     0.5
  As     0.5     0.3333333   0.25
  As     0.5  0.66666666  0.75
K_POINTS  automatic
1 8 8 0 0 1



thanks alot 
Ali Kazempour,Isfahan univ. of Tech