[Pw_forum] problem with DOS
Ezad Shojaee
ezadshojaee at hotmail.com
Sun Jun 11 10:27:05 CEST 2006
hi
i want to plot DOS for TiO2 & in the band structure calculation i have this
warning :
Band Structure Calculation
Davidson diagonalization with overlap
WARNING: 2 eigenvalues not converged
WARNING: 2 eigenvalues not converged
WARNING: 1 eigenvalues not converged
WARNING: 2 eigenvalues not converged
WARNING: 2 eigenvalues not converged
and it never ends ! i have choose ' ecutrho=600' not to have problem in
recalculation of rho , so what's the point ?
this is my input file for nscf cal. any suggestion will be appreciated !
&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 = 600.0, nbnd=20,
/
&electrons
conv_thr = 1.0e-8
mixing_beta = 0.7
/
ATOMIC_SPECIES
.....
ATOMIC_POSITIONS
.....
K_POINTS {automatic}
12 12 12 0 0 0
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