[QE-users] zincblende structure, SCF convergence

[Michal Krompiec]

Indeed this is an issue with my QE build (I've just tried with a gcc build
- and all went fine!), so please disregard my previous email.
Best,
MK

On Tue, 9 Oct 2018 at 10:52, Michal Krompiec <michal.krompiec at gmail.com>
wrote:

> 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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