[Pw_forum] convergence

[bhabya sahoo]

no the input is given in the input format produced by pwgui
it works and the bfgs optimisation runs
but at the end the warning comes to reduce conv-threshold
shall there may be some modification to the file





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So, here is the file qEspresso_options_1:
&CONTROL
 calculation  = "relax",
 restart_mode = "from_scratch",
 prefix       = "pp",
 pseudo_dir   = "./",
 outdir       = "./",
 wf_collect   = false
 nstep = 35
 disk_io = 'none'
/
&SYSTEM
 ibrav     = 0
 nat       = 8
 ntyp      = 1
 ecutwfc   = 40.D0
 nosym     = .true.
 occupations='smearing'
 degauss=0.02
 smearing='marzari-vanderbilt'
/
&ELECTRONS
 conv_thr    = 5.D-04,
 mixing_beta=0.5,
 electron_maxstep = 250
/
&IONS
 ion_dynamics='bfgs'
 trust_radius_max = 0.2
/
ATOMIC_SPECIES
C  12. C.pbe-van_bm.upf



























































On Sat, Oct 22, 2011 at 12:54 AM, Stefano Baroni <baroni at sissa.it> wrote:

> a word file to transmit a QE input?
> oh my goodness!
> SB
> On Oct 21, 2011, at 8:09 PM, bhabya sahoo wrote:
>
> i have used the espresso file which is given
> i want to convergence it but it is not converging
> after many itteration
> also i have incresed nstep and eletron step to high nothing results
>
>
> the input file is the input file for uspex code
> where kpoints and positions are written by itself
>
>
>
> the eroor is that
> force convergence is not achived
>
>
> the file is given
>
>
>
>
>
>
>
>
>
>
> b d sahoo
> reserch scholar
>
> <bds.docx>_______________________________________________
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>
> ---
> Stefano Baroni - SISSA  &  DEMOCRITOS National Simulation Center - Trieste
> http://stefano.baroni.me [+39] 040 3787 406 (tel) -528 (fax) /
> stefanobaroni (skype)
>
> La morale est une logique de l'action comme la logique est une morale de la
> pensée - Jean Piaget
>
>
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