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.kromp...@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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