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

[Pausali Nandi]

Dear Yun,
 Thank you. I will try with this.

On Tue, Mar 16, 2021 at 10:11 AM Yun Wang <yun.wang at griffith.edu.au> wrote:

> Dear Pausali,
>
> It seems that you are study the layer structured TMD crystal, not the
> monolayer.
> How about changing cell_dofree  from '2Dxy' to 'all' or 'ibrave'?
>
> Cheers,
> Yun
>
> *Dr Yun Wang | Senior Lecturer PhD*
> *Deputy Head of Discipline, Chemical Science*
> *Centre for Catalysis and Clean Energy | **School of Environment &
> Science*
> *Griffith University* *| Gold Coast campus | QLD 4215 | G24 Room 3.36*
> *T +61 7 5552 8358 |  email **yun.wang at griffith.edu.au*
> <yun.wang at griffith.edu.au>
>
> https://experts.griffith.edu.au/9808-yun-wang
>
> Griffith University - CRICOS Provider Number 00233E
> PRIVILEGED - PRIVATE AND CONFIDENTIAL
>
> ------------------------------
> *From:* users <users-bounces at lists.quantum-espresso.org> on behalf of
> Pausali Nandi <pausalinandi at gmail.com>
> *Sent:* Tuesday, 16 March 2021 2:25 PM
> *To:* Soumyadeep <soumyadeep at rrcat.gov.in>
> *Cc:* Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>
> *Subject:* Re: [QE-users] SCF convergence not achieved after 100 steps
>
> Dear Users,
> Even after increasing the eectron_maxstep to 1000, the system didn't
> converge. Please help me in this matter
>
> On Sun, Mar 14, 2021 at 10:15 AM Pausali Nandi <pausalinandi at gmail.com>
> wrote:
>
> 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
> > _______________________________________________
> > Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
> > users mailing list users at lists.quantum-espresso.org
> > https://lists.quantum-espresso.org/mailman/listinfo/users
>
>
>
> --
>  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
> _______________________________________________
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
> users mailing list users at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users



-- 
 Pausali Nandi
 M.Tech Functional Materials and Devices
 Department of Physics
 Indian Institute of Technology, Kharagpur
 Kharagpur, West Bengal
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20210316/673ef89b/attachment.html>