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

[Pausali Nandi]

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
>> > _______________________________________________
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>>
>>
>
> --
>  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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