[Pw_forum] convergence issue for energy calculation of thin film

[mohnish pandey]

Thank you so much Paolo for help...

On Tue, Nov 10, 2009 at 1:29 PM, mohnish pandey <mohnish.iitk at gmail.com>wrote:

> Dear users,
>                  I am trying to calculation energy of zinc oxide thin films
> of different number of atomic layer, but the energy is not converging, I
> have varied the value of beta in the range of (0.1- 0.7) , energy cutoff in
> the range of (15 - 50), but the energy is not converging. I am copying my
> input file for vc-relax calculation of energy of 4 atomic layer thin film.
> Can anybody suggest me something for convergence.
> Thanks in advance...
>
> &control
>     calculation = 'vc-relax',
>     restart_mode='from_scratch',
>     nstep=200,
>     outdir='/home/rajpala/Desktop/wurtzite4',
>     pseudo_dir='/home/rajpala/Desktop/wurtzite4'
>     prefix='zno',
>     tstress = .true.,
>     tprnfor = .true.,
>   /
>   &system
>     nosym =.TRUE.,ibrav=  4, a = 3.2858, c = 26,nat=  8, ntyp= 2,
>     ecutwfc = 25
>   /
>   &electrons
>    diagonalization='david'
>    mixing_mode = 'plain'
>    mixing_beta = 0.5
>    electron_maxstep=200
>    conv_thr = 1.0d-6
>  /
> &IONS
>   ion_dynamics='bfgs'
> /
>  &CELL
>   cell_dynamics='damp-w'
>  /
> ATOMIC_SPECIES
>   Zn 65.390 Zn.pbe-van.UPF
>   O 15.099 O.pbe-rrkjus.UPF
>  ATOMIC_POSITIONS (crystal)
>   Zn 0.33333333 0.66666666 0.09995
>   Zn 0.33333333 0.66666666 0.2999
>   Zn 0.00 0.00 0.1999
>   Zn 0.00 0.00 0.40
>   O  0.0 0.0 0.06899
>   O  0.0 0.0 0.26885
>   O  0.33333333 0.66666666 0.1689
>   O  0.33333333 0.66666666 0.3689
>  K_POINTS (automatic)
>  4 4 1 0 0 0
>
>
> --
> Mohnish Pandey
> Y6262,4th Year Undergraduate,
> Department of Chemical Engineering,
> IIT KANPUR
>



-- 
Mohnish Pandey
Y6262,4th Year Undergraduate,
Department of Chemical Engineering,
IIT KANPUR
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