[Pw_forum] complex band of Cu

[Alexander]

Dear Manoj 
The PWCOND code works only for monoclinic cells
where the a3 vector of the unit cell (defining the transport direction) is 
ORTHOGONAL to both a1 and a2. You SHOULD therefore use the tetragonal unit 
cell with two atoms per cell.
Regards,
Alexander
 

On Tuesday 01 July 2008 21:31, Manoj Srivastava wrote:
> 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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