[QE-users] zincblende structure, SCF convergence

[Michal Krompiec]

Hello,
I'm struggling with SCF convergence of something that should be a simple
calculation: InP (zincblende structure taken from a CIF). I tried
ultra-soft pseudopotentials, PAW, changing the k-point grid, increasing
ecutwfc and ecutrho, decreasing mixing_beta and every time the SCF energy
is oscillating instead of converging. I would be grateful for any advice.
This is an example input file:
&CONTROL
  calculation = "scf",
  pseudo_dir  = ".",
  outdir      = ".",
  prefix      = "InP",
  verbosity='high'
  restart_mode = "from_scratch"
/
&SYSTEM
  input_dft = "pbe",
  ibrav       = 2,
  nat         = 2,
  ntyp        = 2,
  ecutwfc     = 80,
  ecutrho = 800,
  occupations = "fixed",
  A=5.8687,


/
&ELECTRONS
 electron_maxstep =1000,
 diagonalization = "cg",
 mixing_beta=0.2,
 mixing_ndim=12,
 mixing_mode="plain"
/


ATOMIC_SPECIES
In 49 In.pbe-dn-kjpaw_psl.1.0.0.UPF
P 15 P.pbe-n-kjpaw_psl.1.0.0.UPF

ATOMIC_POSITIONS {alat}
In   0.00000   0.00000   0.00000
 P   0.25 0.25 0.25

K_POINTS {automatic}
9 9 9 0 0 0

Thanks in advance,

Michal


*Dr. Michal Krompiec*

Adjunct Professor

School of Chemistry, University of Southampton

Highfield, Southampton SO17 1BJ, UK

and

Head of Computational Modelling | Performance Materials | Early Research
and Business Development

Merck
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