[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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