[Pw_forum] Error while calculationg complex band structure of silicon

[Raj Pandey]

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
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