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
[image: Reply]
[image: More]
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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