[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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