[QE-users] SCF convergence not achieved after 100 steps

[Pausali Nandi]

Dear Soumyadeep,
Thank you for your kind response. I will try to run the calculations with
the changes as suggested by you.

On Sun, Mar 14, 2021 at 10:01 AM Soumyadeep <soumyadeep at rrcat.gov.in> wrote:

> Dear Pausali,
>     Since you are performing a relax calculation, then do either of
> these,
>   (a) increase "electron_maxstep" flag (in &ELECTRONS) to 1000 from the
> default value (100)
>   (b) you can restart from the end coordinates of the 100th SCF iteration
>
> with best regards
> Soumyadeep
> -------------------------------------------------------------------
> Soumyadeep Ghosh,
> Senior Research Fellow,
> Homi Bhabha National Institute (HBNI),
> Raja Ramanna Centre for Advanced Technology, Indore, India-452013
> Mob: (+91)9424664553
> User Lab: 0731244-2580
> Email: soumyadeepghosh35 at gmail.com, soumyadeep at rrcat.gov.in
> -------------------------------------------------------------------
>
> On 13-03-2021 22:43, Pausali Nandi wrote:
> > Requesting Users to kindly help me out with this
> >
> > On Sat, Mar 13, 2021 at 6:34 PM Pausali Nandi <pausalinandi at gmail.com>
> > wrote:
> >
> >> Dear Users,
> >> I am trying to relax the ions and cell parameters of WSe0.94Nb0.06
> >> sample, but I am unable to get SCF convergence for the system.
> >> Kindly help me with this. I am attaching the input file along with
> >> this email.
> >>
> >> Thanks and Regards,
> >>
> >> --
> >>
> >> Pausali Nandi
> >> M.Tech Functional Materials and Devices
> >> Department of Physics
> >> Indian Institute of Technology, Kharagpur
> >> Kharagpur, West Bengal
> >
> > --
> >
> >  Pausali Nandi
> >  M.Tech Functional Materials and Devices
> >  Department of Physics
> >  Indian Institute of Technology, Kharagpur
> >  Kharagpur, West Bengal
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>

-- 
 Pausali Nandi
 M.Tech Functional Materials and Devices
 Department of Physics
 Indian Institute of Technology, Kharagpur
 Kharagpur, West Bengal
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