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

[Soumyadeep]

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
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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
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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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