i
> *Sent:* Tuesday, 16 March 2021 2:25 PM
> *To:* Soumyadeep
> *Cc:* Quantum ESPRESSO users Forum
> *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
PRIVILEGED - PRIVATE AND CONFIDENTIAL
From: users on behalf of Pausali
Nandi
Sent: Tuesday, 16 March 2021 2:25 PM
To: Soumyadeep
Cc: Quantum ESPRESSO users Forum
Subject: Re: [QE-users] SCF convergence not achieved after 100 steps
Dear Users,
Even after
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
wrote:
> Dear Soumyadeep,
> Thank you for your kind response. I will try to run the calculations with
> the changes as
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 wrote:
> Dear Pausali,
> Since you are performing a relax calculation, then do either of
> these,
> (a) increase
Dear Pausali,
Since you are performing a relax calculation, then do either of
these,
(a) increase "electron_maxstep" flag (in ) to 1000 from the
default value (100)
(b) you can restart from the end coordinates of the 100th SCF iteration
with best regards
Soumyadeep
Requesting Users to kindly help me out with this
On Sat, Mar 13, 2021 at 6:34 PM Pausali Nandi
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
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
