[Pw_forum] Error while calculationg complex band structure of silicon

[Manoj Srivastava]

Dear Raj, 
 I guess this problem is arising from not choosing the correct unit cell,
I had similar problem too, but it got fixed. you should probably double
check your unit cell and the atomic positions. 
Cheers, 
Manoj Srivastava

 On Sun, 14 Sep 2008, Raj Pandey wrote:

> Dear pwscf developers and users,
> 
> I am trying to calculate complex band structure of silicon using
> espresso-4.0.2. The output returns with the
> error
> 
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      from init_orbitals : error #         1
>      Too big atomic spheres
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> 
>      stopping ...
> 
> Below is the input for scf calculation as in example 05:
> 
>  &control
>     calculation='scf'
>     restart_mode='from_scratch',
>     prefix='si'
>     pseudo_dir = '/home/rajan/espresso-4.0.2_P/pseudo/',
>     outdir='/home/rajan/tmp/'
>  /
>  &system
>     ibrav= 2, celldm(1)= 10.2, nat= 2, ntyp= 1,
>     ecutwfc =18.0
>  /
>  &electrons
>     conv_thr =  1.0d-8
>     mixing_beta = 0.7
>  /
> ATOMIC_SPECIES
>  Si  28.086  Si.vbc.UPF
> ATOMIC_POSITIONS
>  Si 0.00 0.00 0.00
>  Si 0.25 0.25 0.25
> K_POINTS
>   10
>    0.1250000  0.1250000  0.1250000   1.00
>    0.1250000  0.1250000  0.3750000   3.00
>    0.1250000  0.1250000  0.6250000   3.00
>    0.1250000  0.1250000  0.8750000   3.00
>    0.1250000  0.3750000  0.3750000   3.00
>    0.1250000  0.3750000  0.6250000   6.00
>    0.1250000  0.3750000  0.8750000   6.00
>    0.1250000  0.6250000  0.6250000   3.00
>    0.3750000  0.3750000  0.3750000   1.00
>    0.3750000  0.3750000  0.6250000   3.00
> 
> and the input to calculate the complex band structure is
> 
>    &inputcond
>      outdir = '/home/rajan/tmp/'
>      prefixl = 'si'
>      band_file = 'bands.si'
>      ikind = 0
>      energy0 = 10.d0
>      denergy = -0.4d0
>      ewind = 3.d0
>      epsproj = 1.d-7
>      delgep = 1.d-10
>      cutplot = 3.d0
>   /
>      1
>      0.0 0.0 1.0
>      60
> 
> The output returns with the following error:
> 
>      Program POST-PROC v.4.0.2  starts ...
>      Today is 14Sep2008 at  5:20:33
> 
>      Parallel version (MPI)
> 
>      Number of processors in use:       1
> 
>      Planes per process (thick) : nr3 = 20 npp =  20 ncplane =  400
> 
>      Proc/  planes cols     G    planes cols    G      columns  G
>      Pool       (dense grid)       (smooth grid)      (wavefct grid)
>        1     20    253     2733   20    253     2733     91      609
> 
> 
> ===== INPUT FILE containing the left lead =====
> 
>      GEOMETRY:
> 
>      lattice parameter (a_0)   =      10.2000  a.u.
>      the volume                =     265.3020 (a.u.)^3
>      the cross section         =      26.0100 (a.u.)^2
>      l of the unit cell        =       0.0000 (a_0)
>      number of atoms/cell      =            2
>      number of atomic types    =            1
> 
>      crystal axes: (cart. coord. in units of a_0)
>                a(1) = ( -0.5000  0.0000  0.5000 )
>                a(2) = (  0.0000  0.5000  0.5000 )
>                a(3) = ( -0.5000  0.5000  0.0000 )
> 
>    Cartesian axes
> 
>      site n.     atom                  positions (a_0 units)
>           1           Si  tau(  1)=(  0.0000  0.0000  0.0000  )
>           2           Si  tau(  2)=(  0.2500  0.2500  0.2500  )
> 
>      nr1s                      =           20
>      nr2s                      =           20
>      nr3s                      =           20
>      nrx1s                     =           20
>      nrx2s                     =           20
>      nrx3s                     =           20
>      nr1                       =           20
>      nr2                       =           20
>      nr3                       =           20
>      nrx1                      =           20
>      nrx2                      =           20
>      nrx3                      =           20
> 
>  _______________________________
>   Radii of nonlocal spheres:
> 
>      type       ibeta     ang. mom.          radius (a_0 units)
>           Si      1         0                    0.2832
>           Si      2         1                    0.2978
> 
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      from init_orbitals : error #         1
>      Too big atomic spheres
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> 
>      stopping ...
> 
> 
> I appreciate any help/suggestion.
> 
> Thanks,
> 
> Rajan
>