[Pw_forum] complex band of Cu
Manoj Srivastava
manoj at phys.ufl.edu
Tue Jul 1 21:31:48 CEST 2008
Dear PWSCF users,
I have been trying to calculate the band structure of bulk Cu. I tried
two different kind of unit cells, 2 atoms tetragonal and 1 atom
rhombohedron. In case of tetragonal cell, i get the right band structure,
but in the case of rhombohedron, d bands of Cu are not at the right place.
I believe that these calculations should not depend on the choice of unit
cell. I would appreiate if someone could tell me what am I doing wrong?
Attached is the band-structure file I get for rhombohedron unit cell and
my input file is as follows-
&system
ibrav=0
celldm(1)=6.73
nat= 1,
ntyp= 1,
ecutwfc =50.0,
occupations= 'smearing',
smearing='gaussian',
degauss=0.01
/
&electrons
conv_thr = 1.0e-8
mixing_beta=0.7
/
ATOMIC_SPECIES
Cu 63.55 Cu.pbe-paw_kj.UPF
ATOMIC_POSITIONS
Cu 0.0 0.0 0.0
K_POINTS (automatic)
4 4 4 0 0 0
CELL_PARAMETERS
0.5 -0.5 0.0
0.5 0.5 0.0
0.5 0.0 0.5
# complex bands of cu along the 001 direction K_perp=0
cat > cu.cond.in << EOF
&inputcond
outdir='$TMP_DIR/'
prefixl='cu'
band_file ='bands.cu'
ikind=0
energy0=10.d0
denergy=-0.04d0
ewind=3.d0
epsproj=1.d-6
/
1
0.0 0.0 1.0
500
EOF
Regards,
Manoj Srivastava
Graduate Student
University of Florida
Gainesville, USA.
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