[Pw_forum] Relaxation

[Sakhrawi Taoufek]

Dear all 

i try do relax atomic positions with constant volume for FeRh non magnetic compound, 

my input file:
##################################
 &control
    calculation = 'vc-relax',
    restart_mode='from_scratch',
    prefix='FeRh',
    pseudo_dir = '../',
    outdir='../'
    forc_conv_thr=1.0D-4,
  /
 &system
    ibrav=0,
    celldm(1) =5.45,
    nat=  2, ntyp= 2,
    ecutwfc=20,
    occupations='smearing',
    smearing='mv',
    degauss=0.02,
  /
 &ions
    ion_dynamics='bfgs',
  /
 &CELL
    cell_dynamics='bfgs',
    cell_dofree='shape',
  /
 &electrons
    mixing_mode = 'plain' ,
    mixing_beta = 0.5,
    diagonalization = 'david'
 ,
    conv_thr = 1.0d-7,
    electron_maxstep=1000,
  /
CELL_PARAMETERS {cubic}
    1.000000    0.000000    0.000000
    0.000000    1.000000    0.000000
    0.000000    0.000000    1.000000
ATOMIC_SPECIES
    Fe 55.85    Fe.pz-nd-rrkjus.UPF
    Rh 102.91   Rh.pz-rrkjus.UPF
ATOMIC_POSITIONS {crystal}
    Fe      0.00000000  0.00000000  0.00000000
    Rh      0.50000000  0.50000000  0.50000000
K_POINTS {automatic}
    10 10 10 1 

##################################
i get this error

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     from  read_namelists  : error #         1
      reading namelist ions
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%


thinks

--------------------------------
Sakhraoui Taoufik
Ph.D student 
Faculty of Sciences of Monastir
Department of Physics
L.M.C.N
Monastir, Tunisia
--------------------------------
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20121101/d362f9c1/attachment.html>