[Pw_forum] scf_must_converge

[Sonu Kumar]

On Fri, Nov 2, 2012 at 3:09 PM, florence liu <florenceliu86 at gmail.com> wrote:

>  &control
>     prefix='Ptsurface47',
>     pseudo_dir= '(...)',
>     outdir = '(...)',
>     calculation='scf',
>     forc_conv_thr=0.000389,
>     tefield=.TRUE.,
>     dipfield=.TRUE.,
>  /
>  &system
>     ibrav=  0,  nat=  16, ntyp= 1,
>     ecutwfc = 47, occupations='smearing', smearing='gaussian',

To add further....
You are using only ecutwfc with default ecutrho=4*ecutwfc,
Set ecutrho somewhere between 8 -10 times of ecutwfc.

>     degauss= 0.00367487
>     edir=3,
>     emaxpos=0.6,
>     eopreg=0.1,
>     input_dft='sla+pw+rpb+vdw1'
>  /
>  &electrons
>  electron_maxstep=100,
>  conv_thr=7.35D-8,
>  scf_must_converge=.false.
>  /
>  &ions
>  /
>  &cell
>  /
> CELL_PARAMETERS (angstrom)
> 5.7210401300000000    0.0000000000000000    0.0000000000000000
> 2.8605200700000000    4.9545660900000000    0.0000000000000000
> 0.0000000000000000    0.0000000000000000   22.9590000000000000
> ATOMIC_SPECIES
>  Pt  196.966   Pt.revPBE-n-kjpaw.UPF

GOOD LUCK !!

Regards,
SKumar
IITD