[Pw_forum] DOS for Molecules and clusters

[Omololu Akin-Ojo]

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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>



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