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