[Pw_forum] Charge Density of Each State

[Guido Fratesi]

BTW, your cutoffs are larger than what I would have expected. Are you 
sure you really need them to converge your calculations?
Guido

On 06/28/2012 12:19 AM, Gulcin Kucukdalyan wrote:
> Below is my input and output file:
>
> INpiut:
>
>   # self-consistent calculation
>      cat > gli.scf.in <http://gli.scf.in> << EOF
>   &control
>      calculation = 'scf'
>      restart_mode='from_scratch',
>      prefix='gli',
>      pseudo_dir = '$PSEUDO_DIR/',
>      outdir='$TMP_DIR/'
>   /
>   &system
>      ibrav=  4, celldm(1) =8.0777, celldm(3)=0.83305, nat=  7, ntyp= 2,
>      ecutwfc =60.0,
>      ecutrho = 500.0
>   occupations='smearing', smearing='methfessel-paxton', degauss=0.02
>   /
>   &electrons
>      mixing_mode = 'plain'
>      mixing_beta = 0.7
>      conv_thr =  1.0d-7
>   /
> ATOMIC_SPECIES
>   C   12.0107  C.pz-rrkjus.UPF
>   Li  6.9142   Li.pz-n-vbc.UPF
> ATOMIC_POSITIONS
> C       -0.000169177  -0.000292351   0.000000000
> C        0.333413183  -0.000292351   0.000000000
> C        0.500204479   0.288597992   0.000000000
> C        0.333413183   0.577488334   0.000000000
> C       -0.000169177   0.577488334   0.000000000
> C       -0.166960373   0.288597992   0.000000000
> Li       0.166621953   0.288597992   0.416524683
> K_POINTS AUTOMATIC
> 5 5 6 0 0 0
> EOF

-- 
Guido Fratesi

Dipartimento di Scienza dei Materiali
Universita` degli Studi di Milano-Bicocca
via Cozzi 53, 20125 Milano, Italy