[Pw_forum] oxygen molecule

[ali kazempour]

Hi 2 All
I want the chemical potential of oxygen molecule , but the binding energy that I get is too far from  experiment and theoretical results. Could anyone help me How can I improve my calculation.
&CONTROL
  calculation  = "relax",
  restart_mode='from_scratch'
  prefix       = "o2",
  pseudo_dir   = "./",
  outdir       = "/p5/batch/kazempou/",
  verbosity='high'
/
&SYSTEM
  ibrav     = 1,
  celldm(1)=20
  nat       = 2,
  nosym=.true.
  ntyp      = 1,
  ecutwfc   = 45.D0,
  ecutrho   = 400.D0,
 occupations='smearing', smearing='mp', degauss=
0.001,nspin=2,starting_magnetization(1)= 1.0,

/
&ELECTRONS
  conv_thr    = 1.D-5,
  mixing_beta = 0.7D0,
/
&IONS
/
ATOMIC_SPECIES
O  1.00 o.optgga1.fhi.UPF
ATOMIC_POSITIONS crystal
O 0.5   0.5  0.5 0 0 0
O  0.5  0.5  0.0
K_POINTS {Gamma}

thanks a lot

 Ali Kazempour





Fritz-Haber-Institut              fax   : ++49-30-8413 4701
der Max-Planck-Gesellschaft
Faradayweg 4-6                    e-mail: kazempou at fhi-berlin.mpg.de
D-14 195 Berlin-Dahlem / German



      
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