[QE-users] convergence problem

[Sohail Ahmad]

Dear QE users,
Please have a look at the scf file and suggest measures so as it could get converge

&control
  calculation = 'scf',
  restart_mode = 'from_scratch',
  prefix = 'NiCrSi',
  pseudo_dir = '/home/sohail/pseudo',
  outdir = './OUT',
/
&system
 ibrav = 2, a = 19.4833805946, b = 19.4833805946, c = 19.4833805946, cosAB = 0.0, cosBC = 0.0, cosAC = 0.0,
  nat = 3, ntyp = 3,
  ecutwfc = 75,
  ecutrho = 300,
  nbnd = 25,
  occupations = 'smearing', smearing = 'gaussian', degauss = 0.001,
/
&electrons
  mixing_beta = 0.3,
  conv_thr = 1.0d-9,
  electron_maxstep = 999,
/
ATOMIC_SPECIES
Cr  51.99  Cr.pbe-sp-van.UPF
Si  28.08  Si.pbe-n-van.UPF
Ni  58.69  Ni.pbe-nd-rrkjus.UPF
ATOMIC_POSITIONS  {alat}
Cr   0.00000000  0.00000000  0.00000000
Si   0.50000000  0.50000000  0.50000000
Ni   0.25000000  0.25000000  0.25000000
K_POINTS AUTOMATIC
16 16 16 0 0 0 




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Sohail Ahmad

Department of Physics

King Khalid University

Saudi Arabia


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