[Pw_forum] problem wuth DOS

Ezad Shojaee ezadshojaee at hotmail.com
Mon Jun 19 12:37:57 CEST 2006


hi
i want to plot DOS for TiO2 & still(!) in the 'nscf' calculation i have this 
error(that never ends!):


     WARNING:     8 eigenvalues not converged
     WARNING:     1 eigenvalues not converged
     WARNING:     8 eigenvalues not converged
     WARNING:     1 eigenvalues not converged
     WARNING:     7 eigenvalues not converged

can anyone tell me what's wrong in my input file:

&control
    calculation='nscf'
    prefix='TiO2',
    pseudo_dir = '/root/pseudo/',
    outdir='/root/tmp/'
/
&system
    ibrav=7,    celldm(1) =7.155,     celldm(3) =2.5136,
    nat=6, ntyp=2,
    ecutwfc = 50.0, ecutrho = 300.0, nbnd=60,
    occupations='tetrahedra'
/
&electrons
    conv_thr = 1.0e-6
    mixing_beta = 0.7
/
ATOMIC_SPECIES
....
ATOMIC_POSITIONS
....
K_POINTS { automatic }
10 10 10  0 0 0

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