[Pw_forum] complex band of Cu

[Manoj Srivastava]

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.