[Pw_forum] complex band of Cu(111)

[Manoj Srivastava]

Dear PWSCF users, 
 I am a new user of PWSCF and I have encountered a problem in calculating
complex band of Cu(111). I see a band gap and there are no bands crossing
Fermi energy. which is obviously wrong :( 
I have used hexagonal unit cells containing 3 atoms. Cu.pz-d-rrkjus.UPF
pseudo potential was used in the calculation. It would be great if
somebody can suggest me something. 
Following is the input file I used - 

 &system
    ibrav =4,
    celldm(1) =4.78076379, celldm(3)=2.44948974,
    nat= 3,
    ntyp= 1,
    nelec=33.0,
    nbnd=24,
    ecutwfc =25.0,
    occupations= 'smearing',
    smearing='gaussian',
    degauss=0.02

 /
 &electrons
    diagonalization='$diago'
    conv_thr = 1.0e-8
    mixing_beta=0.7
 /
 ATOMIC_SPECIES
 Cu       63.55  Cu.pz-d-rrkjus.UPF
 ATOMIC_POSITIONS {bohr}
  Cu  0.0          0.0          0.0
  Cu  2.390381895  1.380087631  3.903477289
  Cu  4.780763790  2.760175261  7.806954578
K_POINTS (automatic)
8 8 8  0 0 0
EOF
# complex bands of cu(111) along the 001 direction K_perp=0
cat > cu.cond.in << EOF
 &inputcond
    outdir='$TMP_DIR/'
    prefixl='cu'
    band_file ='bands.cu'
    ikind=0
    energy0=10.d0
    denergy=-0.2d0
    ewind=3.d0
    epsproj=1.d-7
 /
    1
   -1.0 1.732 -0.8165
    100
EOF


Regards, 
Manoj