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<pre wrap="">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="<i class="moz-txt-slash"><span class="moz-txt-tag">/</span>scratch/heiless<span class="moz-txt-tag">/</span></i>"
prefix="Au6_dos"
fildos="Au6.dos"
Emin=1.0, Emax=25.0, DeltaE=0.1
/
</pre>
<pre class="moz-signature" cols="72">--
******************************************************
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: <a class="moz-txt-link-abbreviated" href="mailto:PCJ994@bham.ac.uk">PCJ994@bham.ac.uk</a>
T: 07816644583
W: <a class="moz-txt-link-abbreviated" href="http://www.fuelcells.bham.ac.uk">www.fuelcells.bham.ac.uk</a>
******************************************************</pre>
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