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

[Yun Wang]

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<mailto:yun.wang at griffith.edu.au>

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________________________________
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<mailto: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<mailto: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
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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<mailto: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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