[Pw_forum] complex band of Cu

[Manoj Srivastava]

Dear Alexander and PWSCF users, 
Thank you very much for your quick response. I am still wondering the
reason behind it. Is it beacause of that when we have different cell than
tetragonal, we loose the inversion symmetry in z direction? 
I wish to calculate the complex band for an arbitrary monoclinic cell and
willing to modify to code, would it be lot of work? also what needs to be
modified? It would be great if you could suggest me something. 

Regards,
Manoj
 On Wed, 2
Jul 2008, Alexander wrote:

> 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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