[Pw_forum] DOS for Molecules and clusters

[Paul Jennings]

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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