[Pw_forum] convergence

bhabya sahoo bdslipun at gmail.com
Fri Oct 21 21:41:51 CEST 2011


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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>
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