[Pw_forum] Nickel Silicide

[DHIRENDRA VAIDYA]

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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