[Pw_forum] Nickel Silicide

[Paolo Giannozzi]

In serial execution, and for the last QE version, I cannot reproduce your
problem (that error message should NEVER appear). Note however that
- 40 Ry for Ni HGH is way too low, and
- There are no atomic wavefunctions in the HGH pseudopotential files, so
you cannot compute the PDOS

Paolo

On Wed, Sep 30, 2015 at 2:19 PM, DHIRENDRA VAIDYA <
dhirendra22121987 at gmail.com> wrote:

> Hi,
>
> I am trying to plot density of state for Nickel Silicide.
>
> I am getting this error
>
>      Error in routine  descla_init (2):
>       wrong value for computed nrcx
>
> What is it?
>
> My script is belo
>
> fname=NiSi2_Si
> OutDir=NiSi2_Si
> PREFIX=NiSi2_Si
>
>
> cat > $fname.scf.in <<EOF
> &control
>  calculation = 'scf',
>  verbosity = 'low',
>  restart_mode = 'from_scratch',
>  prefix = '$PREFIX',
>  tstress = .TRUE.,
>  tprnfor = .TRUE.,
>  pseudo_dir = '$PSEUDO_DIR/',
>  outdir = '$OutDir'
> /
>
> &system
>  ibrav=2,
>  celldm(1) = 10.2381,
>  nat=3, ntyp=2,
>  ecutwfc=40,
>  nbnd=20
>  occupations='smearing', degauss=0.01
> /
>
> &electrons
>  diagonalization='david',
>  mixing_mode = 'plain',
>  mixing_beta = 0.7,
>  conv_thr =  1.0d-6,
> /
> &ions
> /
> &cell
> cell_factor=2.5
> /
> ATOMIC_SPECIES
>  Ni 58.693400 Ni.pz-hgh.UPF
>  Si 28.085500 Si.pz-hgh.UPF
>
> ATOMIC_POSITIONS crystal
>  Ni 0.000000 0.000000 0.000000
>  Si 0.250000 0.250000 0.250000
>  Si 0.750000 0.750000 0.750000
>
>
> K_POINTS automatic
> 15 15 15 0 0 0
>
>
>
> EOF
>  $PW_command < $fname.scf.in > $fname.scf.out
>
>
> mkdir pdos
> cat > proj.in <<EOF
> &projwfc
> prefix = '$PREFIX',
> outdir = '$OutDir'
> ngauss=0
> degauss=0.00735
> filpdos='./pdos/dos.txt'
> filproj='./pdos/proj.txt'
> DeltaE=0.001,
> Emin=-15,
> Emax=15,
> /
> EOF
>
> $proj_command < proj.in > proj.out
>
> --
> --
> Dhirendra
>
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>



-- 
Paolo Giannozzi, Dept. Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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