[Pw_forum] DOS for Molecules and clusters
Omololu Akin-Ojo
prayerz.omo at gmail.com
Mon Feb 14 18:03:43 CET 2011
Check Emin & Emax in your dos input; maybe they are outside the range
of the energy levels of the cluster.
o.
On Mon, Feb 14, 2011 at 12:33 PM, Paul Jennings <pcj994 at bham.ac.uk> wrote:
> Dear PWSCF Users!
>
> Is it possible to do a Gamma-point DOS and/or pDOS calculation? I have
> performed DOS and pDOS calculations for solid Ni and it seems to work well
> for a 12 12 12 0 0 0 k-point grid.
> Now I try to calculate the DOS at the Gamma point for a small cluster say
> Au6. By performing the same calculations ( scf nscf) the dos.x module runs
> without a problem but only
> produces a empty output file.
>
> Best wishes
>
> Paul
>
> Here are my input files:
> !!
> &CONTROL
> calculation = "nscf", !!or!! "scf",
> prefix = "Au6_dos",
> pseudo_dir = " . ",
> outdir = "X",
> /
> &SYSTEM
> ibrav = 0,
> nat = 6,
> ntyp = 1,
> ecutwfc = 40.D0,
> occupations = "smearing",
> smearing = "mp",
> degauss = 0.005,
> /
> &ELECTRONS
> conv_thr = 1.D-6,
> mixing_beta = 0.5D0,
> /
> &IONS
> /
> CELL_PARAMETERS cubic
> 25.55 0.00 0.00
> 0.00 25.55 0.00
> 0.00 0.00 25.55
> ATOMIC_SPECIES
> Au 196.97 Au.pbe-nd-rrkjus.UPF
> ATOMIC_POSITIONS {bohr}
> Au 7.776772195 10.628086166 12.775000000
> Au 12.775000000 10.457400704 12.775000000
> Au 17.773227805 10.628086166 12.775000000
> Au 10.128705068 15.041410031 12.775000000
> Au 15.421294932 15.041410031 12.775000000
> Au 12.775000000 19.284606902 12.775000000
> K_POINTS {Gamma}
> !!
> &inputpp
> outdir="/scratch/heiless/"
> prefix="Au6_dos"
> fildos="Au6.dos"
> Emin=1.0, Emax=25.0, DeltaE=0.1
> /
>
> --
> ******************************************************
> Paul Jennings
>
> Centre for Hydrogen and Fuel Cell Research
> PEMFC Research group
> School of Chemical Engineering
> The University of Birmingham
> Edgbaston, Birmingham B15 2TT (U.K.)
>
> E: PCJ994 at bham.ac.uk
> T: 07816644583
> W: www.fuelcells.bham.ac.uk
>
> ******************************************************
>
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